3m9k

Crystal structure of human thioredoxin C69/73S double-mutant, oxidized form

Method: X-RAY DIFFRACTION D_max: 67.8 Å Quality: GOOD

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

Thioredoxin

Homo sapiens

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 1–105	Mutation：C69S, C73S	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 5.6；298 K；1.8 M ammonium sulfate, 100 mM MES, 10 mM CoCl2, 2 mM DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.50 Å R-free 0.211
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 1–105	Mutation：C69S, C73S	SO4 SULFATE ION × 3 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 5.6；298 K；1.8 M ammonium sulfate, 100 mM MES, 10 mM CoCl2, 2 mM DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.50 Å R-free 0.211
3	Protein homooligomer Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count	Chain A； UniProt 1–105 Chain B； UniProt 1–105	Mutation：C69S, C73S	SO4 SULFATE ION × 8 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions：pH 5.6；298 K；1.8 M ammonium sulfate, 100 mM MES, 10 mM CoCl2, 2 mM DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.50 Å R-free 0.211

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 3M9K	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AIU HUMAN THIOREDOXIN (D60N MUTANT, REDUCED FORM) Deposited 1997-04-25	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 1–104（104 aa）	Mutation：D60N	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 3.8；pH 3.8	Resolution 2.00 Å R-free 0.240
1AUC HUMAN THIOREDOXIN (OXIDIZED WITH DIAMIDE) Deposited 1997-08-22	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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 5；pH 5.0	Resolution 2.10 Å R-free 0.270
1CQG HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE INTERMEDIATE BETWEEN HUMAN THIOREDOXIN (C35A, C62A, C69A, C73A) MUTANT AND A 13 RESIDUE PEPTIDE COMPRISING ITS TARGET SITE IN HUMAN REF-1 (RESIDUES 59-71 OF THE P50 SUBUNIT OF NFKB), NMR, 31 STRUCTURES Deposited 1996-04-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–104（104 aa）	Mutation：CHAIN A, C35A, C62A, C69A, C73A	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1CQH HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE INTERMEDIATE BETWEEN HUMAN THIOREDOXIN (C35A, C62A, C69A, C73A) MUTANT AND A 13 RESIDUE PEPTIDE COMPRISING ITS TARGET SITE IN HUMAN REF-1 (RESIDUES 59-71 OF THE P50 SUBUNIT OF NFKB), NMR, MINIMIZED AVERAGE STRUCTURE Deposited 1996-04-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–104（104 aa）	Mutation：CHAIN A, C35A, C62A, C69A, C73A	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1ERT HUMAN THIOREDOXIN (REDUCED FORM) Deposited 1996-02-07	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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.70 Å R-free 0.240
1ERU HUMAN THIOREDOXIN (OXIDIZED FORM) Deposited 1996-02-07	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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.10 Å R-free 0.330
1ERV HUMAN THIOREDOXIN MUTANT WITH CYS 73 REPLACED BY SER (REDUCED FORM) Deposited 1996-02-07	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 1–104（104 aa）	Mutation：C73S	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.65 Å R-free 0.240
1ERW HUMAN THIOREDOXIN DOUBLE MUTANT WITH CYS 32 REPLACED BY SER AND CYS 35 REPLACED BY SER Deposited 1996-02-07	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 1–104（104 aa）	Mutation：C32S, C35S	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å R-free 0.260
1M7T Solution Structure and Dynamics of the Human-Escherichia coli Thioredoxin Chimera: Insights into Thermodynamic Stability Deposited 2002-07-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 0–65（66 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7；308 K NMR sample composition 1 mM protein in 100 mM sodium phosphate buffer (pH 7.0), 20 M EDTA, 0.02% sodium azide, and 10% D2O. \| 90% H2O/10% D2O	Resolution not provided
1MDI HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE INTERMEDIATE BETWEEN MUTANT HUMAN THIOREDOXIN AND A 13 RESIDUE PEPTIDE COMPRISING ITS TARGET SITE IN HUMAN NFKB Deposited 1995-02-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1MDJ HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE INTERMEDIATE BETWEEN HUMAN THIOREDOXIN (C35A, C62A, C69A, C73A) MUTANT AND A 13 RESIDUE PEPTIDE COMPRISING ITS TARGET SITE IN HUMAN NFKB (RESIDUES 56-68 OF THE P50 SUBUNIT OF NFKB) Deposited 1995-02-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1MDK HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE INTERMEDIATE BETWEEN HUMAN THIOREDOXIN (C35A, C62A, C69A, C73A) MUTANT AND A 13 RESIDUE PEPTIDE COMPRISING ITS TARGET SITE IN HUMAN NFKB (RESIDUES 56-68 OF THE P50 SUBUNIT OF NFKB) Deposited 1995-02-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1TRS THE HIGH-RESOLUTION THREE-DIMENSIONAL SOLUTION STRUCTURES OF THE OXIDIZED AND REDUCED STATES OF HUMAN THIOREDOXIN Deposited 1994-05-10	Different construct 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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1TRU THE HIGH-RESOLUTION THREE-DIMENSIONAL SOLUTION STRUCTURES OF THE OXIDIZED AND REDUCED STATES OF HUMAN THIOREDOXIN Deposited 1994-05-10	Different construct 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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1TRV THE HIGH-RESOLUTION THREE-DIMENSIONAL SOLUTION STRUCTURES OF THE OXIDIZED AND REDUCED STATES OF HUMAN THIOREDOXIN Deposited 1994-05-10	Different construct 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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1TRW THE HIGH-RESOLUTION THREE-DIMENSIONAL SOLUTION STRUCTURES OF THE OXIDIZED AND REDUCED STATES OF HUMAN THIOREDOXIN Deposited 1994-05-10	Different construct 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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
2IFQ Crystal structure of S-nitroso thioredoxin Deposited 2006-09-21	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 0–104（105 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；32% PEG 4000, 50 mM sodium phosphate, ethanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.20 Å R-free 0.206
2IFQ Crystal structure of S-nitroso thioredoxin Deposited 2006-09-21	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 0–104（105 aa）	Not recorded	EOH ETHANOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；32% PEG 4000, 50 mM sodium phosphate, ethanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.20 Å R-free 0.206
2IFQ Crystal structure of S-nitroso thioredoxin Deposited 2006-09-21	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 0–104（105 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	EOH ETHANOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；32% PEG 4000, 50 mM sodium phosphate, ethanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.20 Å R-free 0.206
2IIY Crystal structure of S-nitroso thioredoxin Deposited 2006-09-28	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 0–104（105 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；32% PEG 1500, 50 mM sodium phosphate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.70 Å R-free 0.239
3E3E Human Thioredoxin Double Mutant C35S,C73R Deposited 2008-08-07	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 1–105（105 aa）	Mutation：C35S, C73R	P6G HEXAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；292 K；0.1 M Na acetate, pH 4.6, and 30 % (v/v) PEG 300, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.01 Å R-free 0.261
3E3E Human Thioredoxin Double Mutant C35S,C73R Deposited 2008-08-07	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 1–105（105 aa）	Mutation：C35S, C73R	P6G HEXAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；292 K；0.1 M Na acetate, pH 4.6, and 30 % (v/v) PEG 300, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.01 Å R-free 0.261
3KD0 Human thioredoxin C35S,C62S,C69S,C73S mutant showing cadmium chloride bound to the active site Deposited 2009-10-22	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 1–105（105 aa）	Mutation：C35S, C62S, C69S, C73S	CL CHLORIDE ION × 4 CD CADMIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；0.16M Cadmium Chloride, 2.0M ammonium sulphate, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 1.70 Å R-free 0.279
3KD0 Human thioredoxin C35S,C62S,C69S,C73S mutant showing cadmium chloride bound to the active site Deposited 2009-10-22	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 A 1–105（105 aa）	Mutation：C35S, C62S, C69S, C73S	CL CHLORIDE ION × 8 CD CADMIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；0.16M Cadmium Chloride, 2.0M ammonium sulphate, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 1.70 Å R-free 0.279
3M9J Crystal structure of human thioredoxin C69/73S double mutant, reduced form Deposited 2010-03-22	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–105（105 aa）	Mutation：C69S, C73S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.6；298 K；30% PEG 4000, 200 mM ammonium acetate, 100 mM sodium citrate, 5 mM DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.10 Å R-free 0.172
3M9J Crystal structure of human thioredoxin C69/73S double mutant, reduced form Deposited 2010-03-22	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–105（105 aa）	Mutation：C69S, C73S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.6；298 K；30% PEG 4000, 200 mM ammonium acetate, 100 mM sodium citrate, 5 mM DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.10 Å R-free 0.172
3QFA Crystal structure of the human thioredoxin reductase-thioredoxin complex Deposited 2011-01-21	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 2–105（104 aa） Chain D 2–105（104 aa）	Mutation：C35S, C73S Mutation：C35S, C73S	FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 GOL GLYCEROL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；297.15 K；15% PEG 6000, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 297.15 K	Resolution 2.20 Å R-free 0.283
3QFB Crystal structure of the human thioredoxin reductase-thioredoxin complex Deposited 2011-01-21	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 2–105（104 aa） Chain D 2–105（104 aa）	Mutation：C35S, C73S Mutation：C35S, C73S	FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 GOL GLYCEROL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；297.15 K；15% PEG 4000, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 297.15K	Resolution 2.60 Å R-free 0.297
3TRX HIGH-RESOLUTION THREE-DIMENSIONAL STRUCTURE OF REDUCED RECOMBINANT HUMAN THIOREDOXIN IN SOLUTION Deposited 1990-12-17	Different construct 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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
4LL1 The structure of the TRX and TXNIP complex Deposited 2013-07-09	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 B 1–105（105 aa） Chain D 1–105（105 aa）	Mutation：C35A Mutation：C35A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；294.15 K；0.16M tri-sodium citrate, 16% PEG3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 294.15K	Resolution 2.00 Å R-free 0.288
4LL4 The structure of the TRX and TXNIP complex Deposited 2013-07-09	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 B 1–105（105 aa） Chain D 1–105（105 aa）	Mutation：C35A Mutation：C35A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；294.15 K；0.16M tri-sodium citrate, 16% PEG3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 294.15K	Resolution 2.70 Å R-free 0.264
4OO4 Crystal Structure of Human Thioredoxin Mutant Deposited 2014-01-30	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 1–105（105 aa）	Mutation：Q63A, C69S, C73S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；289 K；20% PEG 3350, 0.1 M sodium acetate, 2 mM DTT, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 0.97 Å R-free 0.165
4OO4 Crystal Structure of Human Thioredoxin Mutant Deposited 2014-01-30	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 1–105（105 aa）	Mutation：Q63A, C69S, C73S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；289 K；20% PEG 3350, 0.1 M sodium acetate, 2 mM DTT, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 0.97 Å R-free 0.165
4OO4 Crystal Structure of Human Thioredoxin Mutant Deposited 2014-01-30	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 1–105（105 aa） Chain B 1–105（105 aa）	Mutation：Q63A, C69S, C73S Mutation：Q63A, C69S, C73S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；289 K；20% PEG 3350, 0.1 M sodium acetate, 2 mM DTT, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 0.97 Å R-free 0.165
4OO5 Crystal Structure of S-nitrosated Human Thioredoxin Mutant Deposited 2014-01-30	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 1–105（105 aa）	Mutation：C69S, C73S Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；289 K；21% PEG 3350, 0.1 M sodium acetate, pH 4, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 1.54 Å R-free 0.248
4POK Crystal structures of thioredoxin with mesna at 2.5A resolution Deposited 2014-02-25	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% ethanol, 0.1 M Tris, 60 mg/mL Trx protein, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.52 Å R-free 0.296
4POK Crystal structures of thioredoxin with mesna at 2.5A resolution Deposited 2014-02-25	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% ethanol, 0.1 M Tris, 60 mg/mL Trx protein, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.52 Å R-free 0.296
4POK Crystal structures of thioredoxin with mesna at 2.5A resolution Deposited 2014-02-25	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% ethanol, 0.1 M Tris, 60 mg/mL Trx protein, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.52 Å R-free 0.296
4POK Crystal structures of thioredoxin with mesna at 2.5A resolution Deposited 2014-02-25	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% ethanol, 0.1 M Tris, 60 mg/mL Trx protein, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.52 Å R-free 0.296
4POK Crystal structures of thioredoxin with mesna at 2.5A resolution Deposited 2014-02-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–105（105 aa） Chain B 1–105（105 aa） Chain C 1–105（105 aa） Chain D 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% ethanol, 0.1 M Tris, 60 mg/mL Trx protein, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.52 Å R-free 0.296
4POK Crystal structures of thioredoxin with mesna at 2.5A resolution Deposited 2014-02-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–105（105 aa） Chain B 1–105（105 aa） Chain C 1–105（105 aa） Chain D 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% ethanol, 0.1 M Tris, 60 mg/mL Trx protein, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.52 Å R-free 0.296
4POL Crystal structures of thioredoxin with mesna at 2.8A resolution Deposited 2014-02-26	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% PEG3350, 0.2 M KCl, 60 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.80 Å R-free 0.312
4POL Crystal structures of thioredoxin with mesna at 2.8A resolution Deposited 2014-02-26	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% PEG3350, 0.2 M KCl, 60 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.80 Å R-free 0.312
4POL Crystal structures of thioredoxin with mesna at 2.8A resolution Deposited 2014-02-26	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% PEG3350, 0.2 M KCl, 60 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.80 Å R-free 0.312
4POL Crystal structures of thioredoxin with mesna at 2.8A resolution Deposited 2014-02-26	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% PEG3350, 0.2 M KCl, 60 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.80 Å R-free 0.312
4POL Crystal structures of thioredoxin with mesna at 2.8A resolution Deposited 2014-02-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–105（105 aa） Chain B 1–105（105 aa） Chain C 1–105（105 aa） Chain D 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% PEG3350, 0.2 M KCl, 60 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.80 Å R-free 0.312
4POL Crystal structures of thioredoxin with mesna at 2.8A resolution Deposited 2014-02-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–105（105 aa） Chain B 1–105（105 aa） Chain C 1–105（105 aa） Chain D 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% PEG3350, 0.2 M KCl, 60 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.80 Å R-free 0.312
4POM Crystal structures of thioredoxin with mesna at 1.85A resolution Deposited 2014-02-26	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；28% PEG3350, 0.2M KCl, 160 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.261
4POM Crystal structures of thioredoxin with mesna at 1.85A resolution Deposited 2014-02-26	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；28% PEG3350, 0.2M KCl, 160 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.261
4POM Crystal structures of thioredoxin with mesna at 1.85A resolution Deposited 2014-02-26	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；28% PEG3350, 0.2M KCl, 160 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.261
4POM Crystal structures of thioredoxin with mesna at 1.85A resolution Deposited 2014-02-26	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 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；28% PEG3350, 0.2M KCl, 160 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.261
4POM Crystal structures of thioredoxin with mesna at 1.85A resolution Deposited 2014-02-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–105（105 aa） Chain B 1–105（105 aa） Chain C 1–105（105 aa） Chain D 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；28% PEG3350, 0.2M KCl, 160 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.261
4POM Crystal structures of thioredoxin with mesna at 1.85A resolution Deposited 2014-02-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 1–105（105 aa） Chain B 1–105（105 aa） Chain C 1–105（105 aa） Chain D 1–105（105 aa）	Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K Mutation：E13K, D16K, E95K, E103K	COM 1-THIOETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；28% PEG3350, 0.2M KCl, 160 mg/mL Trx protein, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.261
4PUF Complex between the Salmonella T3SS effector SlrP and its human target thioredoxin-1 Deposited 2014-03-13	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 1–105（105 aa） Chain D 1–105（105 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.8；291 K；15% PEG 4000, 0.2M NaCl, 0.1M MgCl2, 0.1M Hepes, 216 M SlrP, 430 M Trx1, pH 7.8, VAPOR DIFFUSION, temperature 291K	Resolution 3.30 Å R-free 0.308
4TRX HIGH-RESOLUTION THREE-DIMENSIONAL STRUCTURE OF REDUCED RECOMBINANT HUMAN THIOREDOXIN IN SOLUTION Deposited 1990-12-17	Different construct 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 1–104（104 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
5DQY A fully oxidized human thioredoxin Deposited 2015-09-15	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 2–105（104 aa）	Not recorded	BEZ BENZOIC ACID × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；294.15 K；Ammonium citrate, Bis-Tris propane	Resolution 1.40 Å R-free 0.209
5DQY A fully oxidized human thioredoxin Deposited 2015-09-15	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 A 2–105（104 aa）	Not recorded	BEZ BENZOIC ACID × 2 CL CHLORIDE ION × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；294.15 K；Ammonium citrate, Bis-Tris propane	Resolution 1.40 Å R-free 0.209

34 other PDB entries and 57 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	THIO_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–105； UniProt 1–105 Author chain B； PDBConstruct 1–105； UniProt 1–105

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	3m9k
Deposition date deposition_date	2010-03-22
Structure title title	Crystal structure of human thioredoxin C69/73S double-mutant, oxidized form
Keywords keywords	dimer, intermolecular disulfide bond, DTT, disulfide bond, S-nitrosylation, OXIDOREDUCTASE; OXIDOREDUCTASE
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	20.67 Å
Radius of gyration Rg (electron density) rg_electron	20.47 Å
Forward intensity I(0) i0	10259300.00
Molecular weight molecular_weight	23808.0 kDa
Excluded volume excluded_volume	29680 Å³
Envelope volume envelope_volume	35319 Å³
Hydration-shell volume shell_volume	15498 Å³
Envelope diameter envelope_diameter	67.7 Å
Shell Rg shell_rg	25.00 Å
Envelope Rg envelope_rg	20.41 Å
Shape Rg shape_rg	20.47 Å
Total Rg total_rg	21.10 Å
Total atoms total_atoms	1661
Residues n_residues	209
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	67.8 Å
Rg (real space) rg_real	20.79 Å
Rg uncertainty (real space) rg_real_error	0.55 Å
I(0) (real space) i0_real	1.0260e+07
I(0) uncertainty (real space) i0_real_error	1.3400e+05
Rg (reciprocal space) rg_reciprocal	20.76 Å
I(0) (reciprocal space) i0_reciprocal	10260000.0000
Solution quality estimate total_estimate	0.7850
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	20.6 Å
Skewness Skewness skewness	0.469
Kurtosis Kurtosis kurtosis	-0.417
Angular range angular_range	— – 0.3850 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	2581000.0000
Real-space data points n_real_points	70
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.768; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.899; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Thioredoxin
Molecular weight formula_weight	11718.3 kDa
Mutation mutation	C69S, C73S
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	2050

MVKQIESKTAFQEALDAAGDKLVVVDFSATWCGPCKMIKPFFHSLSEKYSNVIFLEVDVDDCQDVASESEVKSMPTFQFFKKGQKVGEFSGANKEKLEATINELV

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 non-polymer

Description description	(4S,5S)-1,2-DITHIANE-4,5-DIOL
Molecular weight formula_weight	152.2 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	165

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d3m9ka_
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	d3m9kb_
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	3m9kA00
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	3m9kB00
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 (3)

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Unit-cell length a length_a	125.620 Å
Unit-cell length b length_b	125.620 Å
Unit-cell length c length_c	33.550 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	12

Space group space_group	P 6
Space-group number int_tables_number	168
Crystal system crystal_system	—

Resolution resolution	1.500 Å
Low-resolution limit resolution_low	22.340 Å
R factor r_factor	0.1850
R_work r_work	0.1840
R_free r_free	0.2110

fit	/app/data/saxs_computation/m9/3m9k/3m9k.fit
pddf	/app/data/pr_computation/m9/3m9k/3m9k.pr.out
profile	/app/data/saxs_computation/m9/3m9k/3m9k.dat