1keb

Crystal Structure of Double Mutant M37L,P40S E.coli Thioredoxin

Method: X-RAY DIFFRACTION D_max: 69.9 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Thioredoxin 1

Escherichia coli

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 1–108	Mutation：M37L,P40S	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 3.8；300 K；100mM sodium acetate buffer, 10mM cupric acetate, 25% ethanol as precipitant, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 300K	Resolution 1.80 Å R-free 0.222
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 1–108	Mutation：M37L,P40S	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 3.8；300 K；100mM sodium acetate buffer, 10mM cupric acetate, 25% ethanol as precipitant, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 300K	Resolution 1.80 Å R-free 0.222

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 1KEB	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1F6M CRYSTAL STRUCTURE OF A COMPLEX BETWEEN THIOREDOXIN REDUCTASE, THIOREDOXIN, AND THE NADP+ ANALOG, AADP+ Deposited 2000-06-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain C 1–108（108 aa） Chain D 1–108（108 aa）	Mutation：C35S Mutation：C35S	FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；cacodylate, ammonium sulfate, PEG 3350, 3-aminopyridine adenine dinucleotide phosphate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.95 Å R-free 0.247
1F6M CRYSTAL STRUCTURE OF A COMPLEX BETWEEN THIOREDOXIN REDUCTASE, THIOREDOXIN, AND THE NADP+ ANALOG, AADP+ Deposited 2000-06-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain G 1–108（108 aa） Chain H 1–108（108 aa）	Mutation：C35S Mutation：C35S	FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；cacodylate, ammonium sulfate, PEG 3350, 3-aminopyridine adenine dinucleotide phosphate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.95 Å R-free 0.247
1SKR T7 DNA Polymerase Complexed To DNA Primer/Template and ddATP Deposited 2004-03-05	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 3 DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；PEG 8000, ammonium sulfate, aces, ethylene glycol, DTT , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K	Resolution 2.40 Å R-free 0.270
1SKS Binary 3' complex of T7 DNA polymerase with a DNA primer/template containing a cis-syn thymine dimer on the template Deposited 2004-03-05	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；VAPOR DIFFUSION, HANGING DROP, pH 7.5	Resolution 2.30 Å R-free 0.266
1SKW Binary 3' complex of T7 DNA polymerase with a DNA primer/template containing a disordered cis-syn thymine dimer on the template Deposited 2004-03-05	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；VAPOR DIFFUSION, HANGING DROP, pH 7.5	Resolution 2.30 Å R-free 0.278
1SL0 Ternary 3' complex of T7 DNA polymerase with a DNA primer/template containing a disordered cis-syn thymine dimer on the template and an incoming nucleotide Deposited 2004-03-05	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1 DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；pH 7.5, VAPOR DIFFUSION, HANGING DROP	Resolution 3.20 Å R-free 0.351
1SL0 Ternary 3' complex of T7 DNA polymerase with a DNA primer/template containing a disordered cis-syn thymine dimer on the template and an incoming nucleotide Deposited 2004-03-05	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain D 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1 DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；pH 7.5, VAPOR DIFFUSION, HANGING DROP	Resolution 3.20 Å R-free 0.351
1SL1 Binary 5' complex of T7 DNA polymerase with a DNA primer/template containing a cis-syn thymine dimer on the template Deposited 2004-03-05	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；VAPOR DIFFUSION, HANGING DROP, pH 7.5	Resolution 2.20 Å R-free 0.262
1SL2 Ternary 5' complex of T7 DNA polymerase with a DNA primer/template containing a cis-syn thymine dimer on the template and an incoming nucleotide Deposited 2004-03-05	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 3 DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；VAPOR DIFFUSION, HANGING DROP, pH 7.5	Resolution 2.30 Å R-free 0.279
1SRX THREE-DIMENSIONAL STRUCTURE OF ESCHERICHIA COLI THIOREDOXIN-S2 TO 2.8 ANGSTROMS RESOLUTION Deposited 1976-05-06	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.80 Å
1T8E T7 DNA Polymerase Ternary Complex with dCTP at the Insertion Site. Deposited 2004-05-12	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 3 SO4 SULFATE ION × 1 DCT 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.54 Å R-free 0.255
1THO CRYSTAL STRUCTURE OF A MUTANT ESCHERICHIA COLI THIOREDOXIN WITH AN ARGININE INSERTION IN THE ACTIVE SITE Deposited 1993-01-28	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Not recorded	CU COPPER (II) ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.30 Å
1TK0 T7 DNA polymerase ternary complex with 8 oxo guanosine and ddCTP at the insertion site Deposited 2004-06-07	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 3 SO4 SULFATE ION × 2 DCT 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE × 1 1PE PENTAETHYLENE GLYCOL × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；PEG8000, Amonium Sulfate, PEG400, Ethylene Glycol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 21K	Resolution 2.30 Å R-free 0.263
1TK5 T7 DNA polymerase binary complex with 8 oxo guanosine in the templating strand Deposited 2004-06-08	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1 SO4 SULFATE ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 1PE PENTAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；PEG 8000, Ammonium Sulfate. PEG400, Etylen Glyco, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 100K	Resolution 2.20 Å R-free 0.246
1TK8 T7 DNA polymerase ternary complex with 8 oxo guanosine and dAMP at the elongation site Deposited 2004-06-08	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 4 SO4 SULFATE ION × 2 D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 1PE PENTAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；PEG 8000, Ammonium Sulfate, PEG400, Ethylene Glycol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K	Resolution 2.50 Å R-free 0.261
1TKD T7 DNA polymerase ternary complex with 8 oxo guanosine and dCMP at the elongation site Deposited 2004-06-08	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 3 SO4 SULFATE ION × 3 D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 1PE PENTAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；PEG8000, Ammonium Sulfate, PEG400, Ethylene Glycol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K	Resolution 2.49 Å R-free 0.265
1TXX ACTIVE-SITE VARIANT OF E.COLI THIOREDOXIN Deposited 1999-04-07	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–109（108 aa）	Mutation：P33V, G34W	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；DROPS (6 ML) OF 0.050 M SODIUM SUCCINATE BUFFER, PH 4.2, CONTAINING CVWC THIOREDOXIN (10 MG/ML), METHYL-ETHER PEG2000 (10% W/V) AND CUPRIC ACETATE (1 MM) WERE SUSPENDED OVER 1.0 ML WELLS OF 0.10 M SODIUM SUCCINATE BUFFER, PH 4.2, CONTAINING METHYL-ETHER PEG 2000 (20% W/V) AND CUPRIC ACETATE (2 MM)., VAPOR DIFFUSION, HANGING DROP	Resolution 2.20 Å
1X9M T7 DNA polymerase in complex with an N-2-acetylaminofluorene-adducted DNA Deposited 2004-08-23	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；295 K；PEG 8000, ammonium sulfate, magnesium chloride, pH 7.5, VAPOR DIFFUSION, temperature 295K	Resolution 2.10 Å R-free 0.236
1X9S T7 DNA polymerase in complex with a primer/template DNA containing a disordered N-2 aminofluorene on the template, crystallized with dideoxy-CTP as the incoming nucleotide. Deposited 2004-08-24	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；PEG 8000, ammonium sulfate, magnesium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.70 Å R-free 0.279
1X9W T7 DNA polymerase in complex with a primer/template DNA containing a disordered N-2 aminofluorene on the template, crystallized with dideoxy-ATP as the incoming nucleotide. Deposited 2004-08-24	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；PEG 8000, ammonium sulfate, magnesium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.30 Å R-free 0.258
1XOA THIOREDOXIN (OXIDIZED DISULFIDE FORM), NMR, 20 STRUCTURES Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1XOB THIOREDOXIN (REDUCED DITHIO FORM), NMR, 20 STRUCTURES Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1ZCP Crystal Structure of a catalytic site mutant E. coli TrxA (CACA) Deposited 2005-04-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–108（108 aa） Chain B 1–108（108 aa）	Mutation：G33A, P34C, C35A Mutation：G33A, P34C, C35A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；30% PEG4000, 0.1 M Tris, 0.2 M Magnesium chloride, 4% acetonitrile, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 2.30 Å R-free 0.281
1ZCP Crystal Structure of a catalytic site mutant E. coli TrxA (CACA) Deposited 2005-04-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–108（108 aa） Chain D 1–108（108 aa）	Mutation：G33A, P34C, C35A Mutation：G33A, P34C, C35A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；30% PEG4000, 0.1 M Tris, 0.2 M Magnesium chloride, 4% acetonitrile, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 2.30 Å R-free 0.281
1ZYQ T7 DNA polymerase in complex with 8oG and incoming ddATP Deposited 2005-06-10	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Not recorded	MG MAGNESIUM ION × 3 DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；PEG, amonium sulfate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.70 Å R-free 0.272
2AJQ Structure of replicative DNA polymerase provides insigts into the mechanisms for processivity, frameshifting and editing Deposited 2005-08-02	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain B 1–108（108 aa）	Mutation：Residues 5 and 7 mutated to Ala	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；273 K；A complex of 1x10^-4 M T7 DNA polymerase 5A7A:thioredoxin was assembled with an equimolar amount of double stranded DNA substrate. Crystallization was achieved using a buffer containing 50mM HEPES pH 7.5, 10mM MgCl_2, 2mM DTT, and 0.5 mM terminal ddTTP Seed crystals were grown by hanging drop vapor diffusion by mixing 1ul each of protein-DNA solution and a reservoir solutions containing between 16 to 20% PEG 8000, 100mM ACES pH 7.5, 120 ammonium sulfate, 30mM MgCl2, and 5mM DTT. These crystals were used to streak-seed a grid of protein/reservoir solutions with concentrations of PEG 8000 between 13 to 15%. Pyramidal crystals appeared overnight and reached a maximum size of ~150 X 150 X 100 um3 after 3 to 4 days. Crystals were harvested overnight in mother-liquor containing 10 % PEG 400, temperature 273K, VAPOR DIFFUSION, HANGING DROP	Resolution 2.60 Å R-free 0.284
2AJQ Structure of replicative DNA polymerase provides insigts into the mechanisms for processivity, frameshifting and editing Deposited 2005-08-02	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric	Chain I 1–108（108 aa）	Mutation：Residues 5 and 7 mutated to Ala	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；273 K；A complex of 1x10^-4 M T7 DNA polymerase 5A7A:thioredoxin was assembled with an equimolar amount of double stranded DNA substrate. Crystallization was achieved using a buffer containing 50mM HEPES pH 7.5, 10mM MgCl_2, 2mM DTT, and 0.5 mM terminal ddTTP Seed crystals were grown by hanging drop vapor diffusion by mixing 1ul each of protein-DNA solution and a reservoir solutions containing between 16 to 20% PEG 8000, 100mM ACES pH 7.5, 120 ammonium sulfate, 30mM MgCl2, and 5mM DTT. These crystals were used to streak-seed a grid of protein/reservoir solutions with concentrations of PEG 8000 between 13 to 15%. Pyramidal crystals appeared overnight and reached a maximum size of ~150 X 150 X 100 um3 after 3 to 4 days. Crystals were harvested overnight in mother-liquor containing 10 % PEG 400, temperature 273K, VAPOR DIFFUSION, HANGING DROP	Resolution 2.60 Å R-free 0.284
2EIO Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–109（108 aa）	Mutation：E101C	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；289 K；20% PEG 3350, 0.1M TRIS, 0.2M MAGNESIUM CHLORIDE, pH 8.50, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 2.60 Å R-free 0.292
2EIO Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–109（108 aa）	Mutation：E101C	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；289 K；20% PEG 3350, 0.1M TRIS, 0.2M MAGNESIUM CHLORIDE, pH 8.50, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 2.60 Å R-free 0.292
2EIO Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 2–109（108 aa）	Mutation：E101C	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；289 K；20% PEG 3350, 0.1M TRIS, 0.2M MAGNESIUM CHLORIDE, pH 8.50, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 2.60 Å R-free 0.292
2EIO Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 2–109（108 aa）	Mutation：E101C	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；289 K；20% PEG 3350, 0.1M TRIS, 0.2M MAGNESIUM CHLORIDE, pH 8.50, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 2.60 Å R-free 0.292
2EIQ Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–109（108 aa）	Mutation：T89C	CU COPPER (II) ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；40% MPD, 1MM CUPRIC ACETATE, 10MM SODIUM ACETATE, pH 4.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.90 Å R-free 0.218
2EIQ Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–109（108 aa）	Mutation：T89C	CU COPPER (II) ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；40% MPD, 1MM CUPRIC ACETATE, 10MM SODIUM ACETATE, pH 4.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.90 Å R-free 0.218
2EIQ Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–109（108 aa）	Mutation：T89C	CU COPPER (II) ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；40% MPD, 1MM CUPRIC ACETATE, 10MM SODIUM ACETATE, pH 4.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.90 Å R-free 0.218
2EIR Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–109（108 aa）	Mutation：E101C/A105C	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；45% MPD, 5MM CUPRIC ACETATE, 0.1M SODIUM ACETATE, pH 4.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.50 Å R-free 0.311
2EIR Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–109（108 aa）	Mutation：E101C/A105C	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；45% MPD, 5MM CUPRIC ACETATE, 0.1M SODIUM ACETATE, pH 4.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.50 Å R-free 0.311
2EIR Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 2–109（108 aa）	Mutation：E101C/A105C	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；45% MPD, 5MM CUPRIC ACETATE, 0.1M SODIUM ACETATE, pH 4.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.50 Å R-free 0.311
2EIR Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts Deposited 2007-03-13	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 2–109（108 aa）	Mutation：E101C/A105C	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；45% MPD, 5MM CUPRIC ACETATE, 0.1M SODIUM ACETATE, pH 4.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.50 Å R-free 0.311
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain B 1–108（108 aa） Chain C 1–108（108 aa） Chain D 1–108（108 aa）	Mutation：G74S Mutation：G74S Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain F 1–108（108 aa） Chain G 1–108（108 aa）	Mutation：G74S Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 1–108（108 aa） Chain D 1–108（108 aa）	Mutation：G74S Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–108（108 aa）	Mutation：G74S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–108（108 aa）	Mutation：G74S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–108（108 aa）	Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 1–108（108 aa）	Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 1–108（108 aa）	Mutation：G74S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 1–108（108 aa）	Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric	Chain B 1–108（108 aa） Chain C 1–108（108 aa） Chain D 1–108（108 aa） Chain F 1–108（108 aa） Chain G 1–108（108 aa）	Mutation：G74S Mutation：G74S Mutation：G74S Mutation：G74S Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FCH Crystal Structure of Thioredoxin Mutant G74S Deposited 2005-12-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–108（108 aa） Chain E 1–108（108 aa）	Mutation：G74S Mutation：G74S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5.4；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 5.4, Counter-diffusion, temperature 277K	Resolution 2.60 Å R-free 0.276
2FD3 Crystal Structure of Thioredoxin Mutant P34H Deposited 2005-12-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Mutation：P34H	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 8；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 8.0, Counter-diffusion, temperature 277K	Resolution 2.45 Å R-free 0.305
2FD3 Crystal Structure of Thioredoxin Mutant P34H Deposited 2005-12-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–108（108 aa）	Mutation：P34H	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 8；277 K；60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 8.0, Counter-diffusion, temperature 277K	Resolution 2.45 Å R-free 0.305
2TIR CRYSTAL STRUCTURE ANALYSIS OF A MUTANT ESCHERICHIA COLI THIOREDOXIN IN WHICH LYSINE 36 IS REPLACED BY GLUTAMIC ACID Deposited 1993-01-10	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Not recorded	CU COPPER (II) ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
2TRX CRYSTAL STRUCTURE OF THIOREDOXIN FROM ESCHERICHIA COLI AT 1.68 ANGSTROMS RESOLUTION Deposited 1990-03-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Not recorded	CU COPPER (II) ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.68 Å
2TRX CRYSTAL STRUCTURE OF THIOREDOXIN FROM ESCHERICHIA COLI AT 1.68 ANGSTROMS RESOLUTION Deposited 1990-03-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–108（108 aa）	Not recorded	CU COPPER (II) ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.68 Å
2TRX CRYSTAL STRUCTURE OF THIOREDOXIN FROM ESCHERICHIA COLI AT 1.68 ANGSTROMS RESOLUTION Deposited 1990-03-19	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–108（108 aa）	Not recorded	CU COPPER (II) ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 8	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.68 Å
2TRX CRYSTAL STRUCTURE OF THIOREDOXIN FROM ESCHERICHIA COLI AT 1.68 ANGSTROMS RESOLUTION Deposited 1990-03-19	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 1–108（108 aa）	Not recorded	CU COPPER (II) ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.68 Å
3DYR Crystal structure of E. coli thioredoxin mutant I76T in its oxidized form Deposited 2008-07-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–109（108 aa）	Mutation：I76T	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.290
3DYR Crystal structure of E. coli thioredoxin mutant I76T in its oxidized form Deposited 2008-07-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–109（108 aa）	Mutation：I76T	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.290
4HU7 E. coli thioredoxin variant with Pro76 as single proline residue Deposited 2012-11-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–109（108 aa）	Mutation：P34A, P40A, P64A, P68A	CU COPPER (II) ION × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；277.15 K；20 mM acetic acid-NaOH, 2 mM CuCl2, 35 % (v/v) MPD , pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K	Resolution 1.40 Å R-free 0.198
4HU7 E. coli thioredoxin variant with Pro76 as single proline residue Deposited 2012-11-02	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–109（108 aa）	Mutation：P34A, P40A, P64A, P68A	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；277.15 K；20 mM acetic acid-NaOH, 2 mM CuCl2, 35 % (v/v) MPD , pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K	Resolution 1.40 Å R-free 0.198
4HU7 E. coli thioredoxin variant with Pro76 as single proline residue Deposited 2012-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–109（108 aa） Chain B 2–109（108 aa）	Mutation：P34A, P40A, P64A, P68A Mutation：P34A, P40A, P64A, P68A	CU COPPER (II) ION × 2 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；277.15 K；20 mM acetic acid-NaOH, 2 mM CuCl2, 35 % (v/v) MPD , pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K	Resolution 1.40 Å R-free 0.198
4HU9 E. coli thioredoxin variant with (4S)-FluoroPro76 as single proline residue Deposited 2012-11-02	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–109（108 aa）	Mutation：P34A, P40A, P64A, P68A Non-standard monomer：Yes (specific site not provided by mmCIF)	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；277.15 K；20 mM acetic acid-NaOH, 2 mM CuCl2, 30 % (v/v) MPD, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K	Resolution 1.55 Å R-free 0.210
4HUA E. coli thioredoxin variant with (4R)-FluoroPro76 as single proline residue Deposited 2012-11-02	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–109（108 aa）	Mutation：P34A, P40A, P64A, P68A Non-standard monomer：Yes (specific site not provided by mmCIF)	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；277.15 K；20 mM acetic acid-NaOH pH 4.5, 2 mM CuCl2, 35 % (v/v) MPD, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K	Resolution 1.10 Å R-free 0.172
4X43 Structure of proline-free E. coli Thioredoxin Deposited 2014-12-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric	Chain A 2–109（108 aa）	Mutation：P34A, P40A, P64A, P68A, P76A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；10% (w/v) PEG 1000, 10% (w/v) PEG 8000	Resolution 1.65 Å R-free 0.218
4X43 Structure of proline-free E. coli Thioredoxin Deposited 2014-12-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric	Chain B 2–109（108 aa）	Mutation：P34A, P40A, P64A, P68A, P76A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；10% (w/v) PEG 1000, 10% (w/v) PEG 8000	Resolution 1.65 Å R-free 0.218
4X43 Structure of proline-free E. coli Thioredoxin Deposited 2014-12-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric	Chain C 2–109（108 aa）	Mutation：P34A, P40A, P64A, P68A, P76A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；10% (w/v) PEG 1000, 10% (w/v) PEG 8000	Resolution 1.65 Å R-free 0.218
5XOC Crystal structure of human Smad3-FoxH1 complex Deposited 2017-05-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 6 PDB declaration: hexameric	Chain B 2–109（108 aa） Fragment：UNP residues 2-109,UNP residues 322-345	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；293 K；0.1 M citrate pH 5.4, 0.8% ethylene imine polymer and 0.5 M NaCl	Resolution 2.40 Å R-free 0.235
6GD1 Structure of HuR RRM3 Deposited 2018-04-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–109（109 aa） Chain B 1–109（109 aa）	Not recorded	NA SODIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23% (w/v) PEG 2000 MME, 0.1 M potassium thiocyanate	Resolution 2.01 Å R-free 0.244
6H1Y CRYSTAL STRUCTURE OF A CHIMERIC VARIANT OF THIOREDOXIN FROM ESCHERICHIA COLI Deposited 2018-07-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–14（13 aa） Chain A 24–109（86 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Crystals were obtained with a protein concentration of 20-25 mg/ml. The composition of the reservoir solution was 17% (w/v) PEG10000, 0.1 M ammonium acetate and 0.1 M BIS-TRIS buffer, pH 5.5.	Resolution 2.99 Å R-free 0.259
6H1Y CRYSTAL STRUCTURE OF A CHIMERIC VARIANT OF THIOREDOXIN FROM ESCHERICHIA COLI Deposited 2018-07-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–14（13 aa） Chain B 24–109（86 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Crystals were obtained with a protein concentration of 20-25 mg/ml. The composition of the reservoir solution was 17% (w/v) PEG10000, 0.1 M ammonium acetate and 0.1 M BIS-TRIS buffer, pH 5.5.	Resolution 2.99 Å R-free 0.259
6H7J ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND AGONIST ISOPRENALINE AND NANOBODY Nb80 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain E 2–109（108 aa）	Mutation：C32S,C35S	5FW ISOPRENALINE × 1 NA SODIUM ION × 1 2CV HEGA-10 × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.80 Å R-free 0.317
6H7J ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND AGONIST ISOPRENALINE AND NANOBODY Nb80 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain F 2–109（108 aa）	Mutation：C32S,C35S	5FW ISOPRENALINE × 1 NA SODIUM ION × 1 2CV HEGA-10 × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.80 Å R-free 0.317
6H7L ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST DOBUTAMINE AND NANOBODY Nb6B9 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain E 2–109（108 aa）	Mutation：C32S,C35S	2CV HEGA-10 × 6 NA SODIUM ION × 1 Y00 DOBUTAMINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.70 Å R-free 0.278
6H7L ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST DOBUTAMINE AND NANOBODY Nb6B9 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain F 2–109（108 aa）	Mutation：C32S,C35S	2CV HEGA-10 × 3 NA SODIUM ION × 1 Y00 DOBUTAMINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.70 Å R-free 0.278
6H7M ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST SALBUTAMOL AND NANOBODY Nb6B9 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain E 2–109（108 aa）	Mutation：C32S,C35S	2CV HEGA-10 × 3 68H SALBUTAMOL × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.76 Å R-free 0.285
6H7M ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST SALBUTAMOL AND NANOBODY Nb6B9 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain F 2–109（108 aa）	Mutation：C32S,C35S	2CV HEGA-10 × 4 68H SALBUTAMOL × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.76 Å R-free 0.285
6H7N ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST XAMOTEROL AND NANOBODY Nb6B9 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain E 2–109（108 aa）	Mutation：C32S,C35S	FVK ~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide × 1 NA SODIUM ION × 1 2CV HEGA-10 × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.50 Å R-free 0.266
6H7N ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST XAMOTEROL AND NANOBODY Nb6B9 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain F 2–109（108 aa）	Mutation：C32S,C35S	FVK ~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide × 1 NA SODIUM ION × 1 2CV HEGA-10 × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.50 Å R-free 0.266
6H7O ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND WEAK PARTIAL AGONIST CYANOPINDOLOL AND NANOBODY Nb6B9 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain E 2–109（108 aa）	Mutation：C32S,C35S	P32 Cyanopindolol × 1 NA SODIUM ION × 1 2CV HEGA-10 × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.80 Å R-free 0.274
6H7O ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND WEAK PARTIAL AGONIST CYANOPINDOLOL AND NANOBODY Nb6B9 Deposited 2018-07-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain F 2–109（108 aa）	Mutation：C32S,C35S	P32 Cyanopindolol × 1 NA SODIUM ION × 1 2CV HEGA-10 × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.80 Å R-free 0.274
6IBL ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND AGONIST FORMOTEROL AND NANOBODY Nb80 Deposited 2018-11-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 2–109（108 aa）	Mutation：C32S,C35S,C32S,C35S	H98 ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide × 1 NA SODIUM ION × 1 2CV HEGA-10 × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.70 Å R-free 0.277
6IBL ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND AGONIST FORMOTEROL AND NANOBODY Nb80 Deposited 2018-11-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 2–109（108 aa）	Mutation：C32S,C35S,C32S,C35S	H98 ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide × 1 NA SODIUM ION × 1 2CV HEGA-10 × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500	Resolution 2.70 Å R-free 0.277
6LUR Human PUF60 UHM domain (thioredoxin fusion) in complex with a small molecule binder Deposited 2020-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: octameric	Chain A 1–109（109 aa） Chain B 1–109（109 aa） Chain C 1–109（109 aa） Chain D 1–109（109 aa） Chain E 1–109（109 aa） Chain F 1–109（109 aa） Chain G 1–109（109 aa） Chain H 1–109（109 aa）	Not recorded	EVU 4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.3-1.6M AmSO4, 0.2M potassium formate	Resolution 2.00 Å R-free 0.253
6Y4Y The crystal structure of human MACROD2 in space group P41212 Deposited 2020-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–109（109 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.2 M Ammonium tartarate dibasic pH 6.7, 20% PEG 3350	Resolution 1.75 Å R-free 0.227
6Y4Y The crystal structure of human MACROD2 in space group P41212 Deposited 2020-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–109（109 aa）	Not recorded	TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.2 M Ammonium tartarate dibasic pH 6.7, 20% PEG 3350	Resolution 1.75 Å R-free 0.227
6Y4Y The crystal structure of human MACROD2 in space group P41212 Deposited 2020-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–109（109 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.2 M Ammonium tartarate dibasic pH 6.7, 20% PEG 3350	Resolution 1.75 Å R-free 0.227
6Y4Y The crystal structure of human MACROD2 in space group P41212 Deposited 2020-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–109（109 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.2 M Ammonium tartarate dibasic pH 6.7, 20% PEG 3350	Resolution 1.75 Å R-free 0.227
6Y4Z The crystal structure of human MACROD2 in space group P43212 Deposited 2020-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–109（109 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.2 M Ammonium tartarate dibasic pH 6.7, 20% PEG 3350	Resolution 1.90 Å R-free 0.228
6Y4Z The crystal structure of human MACROD2 in space group P43212 Deposited 2020-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–109（109 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.2 M Ammonium tartarate dibasic pH 6.7, 20% PEG 3350	Resolution 1.90 Å R-free 0.228
6Y4Z The crystal structure of human MACROD2 in space group P43212 Deposited 2020-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–109（109 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.2 M Ammonium tartarate dibasic pH 6.7, 20% PEG 3350	Resolution 1.90 Å R-free 0.228
6Y4Z The crystal structure of human MACROD2 in space group P43212 Deposited 2020-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–109（109 aa）	Not recorded	TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.2 M Ammonium tartarate dibasic pH 6.7, 20% PEG 3350	Resolution 1.90 Å R-free 0.228
6YEV Crystal structure of MsrA C206 and Trx C35S complex from Escherichia coli Deposited 2020-03-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–109（109 aa）	Mutation：Cys35Ser	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277.15 K；0.1M BIS-TRIS propane pH 6.5, 0.2M trisodium citrate, 20% PEG 3350	Resolution 2.94 Å R-free 0.258
6YEV Crystal structure of MsrA C206 and Trx C35S complex from Escherichia coli Deposited 2020-03-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–109（109 aa）	Mutation：Cys35Ser	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277.15 K；0.1M BIS-TRIS propane pH 6.5, 0.2M trisodium citrate, 20% PEG 3350	Resolution 2.94 Å R-free 0.258
6YEV Crystal structure of MsrA C206 and Trx C35S complex from Escherichia coli Deposited 2020-03-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 1–109（109 aa）	Mutation：Cys35Ser	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277.15 K；0.1M BIS-TRIS propane pH 6.5, 0.2M trisodium citrate, 20% PEG 3350	Resolution 2.94 Å R-free 0.258
7SCD Ternary complex of fixed-arm Trx-3ost5 (I299E) with 8mer-1 octasaccharide substrate and co-factor product PAP Deposited 2021-09-27	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Mutation：I299E	A3P ADENOSINE-3'-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.2M ammonium tartrate, 20% (w/v) PEG3350	Resolution 2.90 Å R-free 0.252
7SCE Ternary complex of fixed-arm Trx-3ost5 (I299E) with 8mer-2 octasaccharide substrate and co-factor product PAP Deposited 2021-09-27	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–108（108 aa）	Mutation：I299E	A3P ADENOSINE-3'-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；295 K；85mM sodium acetate pH 4.6, 0.17M ammonium acetate, 25.5% (w/v) PEG4000, 15% (v/v) ethylene glycol	Resolution 2.75 Å R-free 0.246
8KGZ Crystal structure of single-chain Fv antibody against antigen peptide from SARS-CoV2 S-spike protein Deposited 2023-08-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–109（109 aa） Chain B 1–109（109 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M HEPES pH7.5	Resolution 2.21 Å R-free 0.321
8S2N Xenorhabdus bovienii Rhs toxin TreTu complex with TrxA and TriTu immunity protein Deposited 2024-02-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain C 2–109（108 aa）	Not recorded	PEG DI(HYDROXYETHYL)ETHER × 3 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Ammonium sulfate, 0.02 M Sodium chloride, 0.02 M Sodium acetate pH 4.0, 33 % v/v PEG 200	Resolution 2.11 Å R-free 0.232

52 other PDB entries and 99 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	THIO_ECOLI
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–108； UniProt 1–108 Author chain B； PDBConstruct 1–108； UniProt 1–108

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1keb
Deposition date deposition_date	2001-11-15
Structure title title	Crystal Structure of Double Mutant M37L,P40S E.coli Thioredoxin
Keywords keywords	Thioredoxin fold, Proline, alpha-helix, ELECTRON TRANSPORT; ELECTRON TRANSPORT
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	21.17 Å
Radius of gyration Rg (electron density) rg_electron	20.53 Å
Forward intensity I(0) i0	9227250.00
Molecular weight molecular_weight	23412.0 kDa
Excluded volume excluded_volume	29656 Å³
Envelope volume envelope_volume	36619 Å³
Hydration-shell volume shell_volume	15874 Å³
Envelope diameter envelope_diameter	68.7 Å
Shell Rg shell_rg	25.35 Å
Envelope Rg envelope_rg	20.45 Å
Shape Rg shape_rg	20.54 Å
Total Rg total_rg	21.23 Å
Total atoms total_atoms	1644
Residues n_residues	216
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	69.9 Å
Rg (real space) rg_real	21.26 Å
Rg uncertainty (real space) rg_real_error	0.49 Å
I(0) (real space) i0_real	9.2270e+06
I(0) uncertainty (real space) i0_real_error	1.1570e+05
Rg (reciprocal space) rg_reciprocal	21.24 Å
I(0) (reciprocal space) i0_reciprocal	9227000.0000
Solution quality estimate total_estimate	0.8624
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	22.6 Å
Skewness Skewness skewness	0.424
Kurtosis Kurtosis kurtosis	-0.446
Angular range angular_range	— – 0.3750 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	2006000.0000
Real-space data points n_real_points	69
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.776; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.922; Smooth: 0.958

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Thioredoxin 1
Molecular weight formula_weight	11659.3 kDa
Mutation mutation	M37L,P40S
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	1777

SDKIIHLTDDSFDTDVLKADGAILVDFWAEWCGPCKLIASILDEIADEYQGKLTVAKLNIDQNPGTAPKYGIRGIPTLLLFKNGEVAATKVGALSKGQLKEFLDANLA

来源 Source

来源生物 organism	Escherichia coli
NCBI Class编号 ncbi_taxonomy_id	562
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	COPPER (II) ION
Molecular weight formula_weight	63.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	133

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d1keba_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.47 — Thioredoxin fold
Superfamily Superfamily superfamily	c.47.1 — Thioredoxin-like
Family Family family	c.47.1.1 — Thioltransferase

Domain ID domain_id	d1kebb_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.47 — Thioredoxin fold
Superfamily Superfamily superfamily	c.47.1 — Thioredoxin-like
Family Family family	c.47.1.1 — Thioltransferase

CATH v4.4 (2 domains)

Domain ID domain_id	1kebA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	30 — Glutaredoxin
Homologous superfamily homologous superfamily	10 — Glutaredoxin

Domain ID domain_id	1kebB00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	30 — Glutaredoxin
Homologous superfamily homologous superfamily	10 — Glutaredoxin

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8. Citations (1)

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Unit-cell length a length_a	29.320 Å
Unit-cell length b length_b	37.500 Å
Unit-cell length c length_c	50.740 Å
Unit-cell angle α angle_alpha	69.25 °
Unit-cell angle β angle_beta	79.71 °
Unit-cell angle γ angle_gamma	85.39 °
Molecules per unit cell Z z_pdb	2

Space group space_group	P 1
Space-group number int_tables_number	1
Crystal system crystal_system	—

Resolution resolution	1.800 Å
Low-resolution limit resolution_low	20.000 Å
R factor r_factor	—
R_work r_work	0.1825
R_free r_free	0.2216

fit	/app/data/saxs_computation/ke/1keb/1keb.fit
pddf	/app/data/pr_computation/ke/1keb/1keb.pr.out
profile	/app/data/saxs_computation/ke/1keb/1keb.dat