3da7

A conformationally strained, circular permutant of barnase

Method: X-RAY DIFFRACTION D_max: 128.2 Å Quality: GOOD

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

Barstar

Bacillus amyloliquefaciens

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain D； UniProt 1–90	Not recorded	Barnase circular permutant × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；1M Tris, 14% peg 8k, 150mM (NH4)2SO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.25 Å R-free 0.250
2	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain C； UniProt 1–90	Not recorded	Barnase circular permutant × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；1M Tris, 14% peg 8k, 150mM (NH4)2SO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.25 Å R-free 0.250
3	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain F； UniProt 1–90	Not recorded	Barnase circular permutant × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；1M Tris, 14% peg 8k, 150mM (NH4)2SO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.25 Å R-free 0.250
4	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain H； UniProt 1–90	Not recorded	Barnase circular permutant × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；1M Tris, 14% peg 8k, 150mM (NH4)2SO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.25 Å R-free 0.250

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 3DA7	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1A19 BARSTAR (FREE), C82A MUTANT Deposited 1997-12-25	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–89（89 aa） Chain B 1–89（89 aa）	Mutation：C82A Mutation：C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；C82A MUTANT WAS CRYSTALLIZED FROM 40-60% AMMONIUM SULFATE, 50MM PHOSPHATE, PH=6.5. PROTEIN CONC=45 MG/ML. C40A AND DTNB LABELLED CRYSTALS ALSO CRYSTALLIZED BUT DID NOT DIFFRACT TO HIGH RESOLUTION.	Resolution 2.76 Å R-free 0.292
1AB7 NMR 15N RELAXATION AND STRUCTURAL STUDIES REVEAL CONFORMATIONAL EXCHANGE IN BARSTAR C40/82A, 30 STRUCTURES Deposited 1997-02-04	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–89（89 aa）	Mutation：C40A, C82A	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.7；303 K	Resolution not provided
1AY7 RIBONUCLEASE SA COMPLEX WITH BARSTAR Deposited 1997-11-14	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1–89（89 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 1.70 Å R-free 0.190
1B27 STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-04	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–89（89 aa）	Mutation：C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；18-24% PEG-8K 0.2 M AMMONIUM SULPHATE 0.1 M TRIS PH8.0	Resolution 2.10 Å R-free 0.259
1B27 STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-04	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–89（89 aa）	Mutation：C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；18-24% PEG-8K 0.2 M AMMONIUM SULPHATE 0.1 M TRIS PH8.0	Resolution 2.10 Å R-free 0.259
1B27 STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-04	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–89（89 aa）	Mutation：C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；18-24% PEG-8K 0.2 M AMMONIUM SULPHATE 0.1 M TRIS PH8.0	Resolution 2.10 Å R-free 0.259
1B2S STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-11-30	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–89（89 aa）	Mutation：T43A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；18% PEG-4K 0.1M TRIS PH8.0 0.2M LI2SO4	Resolution 1.82 Å R-free 0.249
1B2S STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-11-30	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–89（89 aa）	Mutation：T43A	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；18% PEG-4K 0.1M TRIS PH8.0 0.2M LI2SO4	Resolution 1.82 Å R-free 0.249
1B2S STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-11-30	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–89（89 aa）	Mutation：T43A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；18% PEG-4K 0.1M TRIS PH8.0 0.2M LI2SO4	Resolution 1.82 Å R-free 0.249
1B2U STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-01	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–89（89 aa）	Mutation：D36A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；21% PEG-8K 0.2 M AMMONIUM SULPHATE 0.1 M NA CACODYLATE PH6.5	Resolution 2.10 Å R-free 0.276
1B2U STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-01	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–89（89 aa）	Mutation：D36A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；21% PEG-8K 0.2 M AMMONIUM SULPHATE 0.1 M NA CACODYLATE PH6.5	Resolution 2.10 Å R-free 0.276
1B2U STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-01	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–89（89 aa）	Mutation：D36A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；21% PEG-8K 0.2 M AMMONIUM SULPHATE 0.1 M NA CACODYLATE PH6.5	Resolution 2.10 Å R-free 0.276
1B3S STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-01	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–89（89 aa）	Mutation：Y30F	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；0.2M (NH4)2SO4; 0.1M TRIS/HCL PH 8.0: 22% PEG-8000	Resolution 2.39 Å R-free 0.324
1B3S STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-01	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–89（89 aa）	Mutation：Y30F	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；0.2M (NH4)2SO4; 0.1M TRIS/HCL PH 8.0: 22% PEG-8000	Resolution 2.39 Å R-free 0.324
1B3S STRUCTURAL RESPONSE TO MUTATION AT A PROTEIN-PROTEIN INTERFACE Deposited 1998-12-01	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–89（89 aa）	Mutation：Y30F	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；0.2M (NH4)2SO4; 0.1M TRIS/HCL PH 8.0: 22% PEG-8000	Resolution 2.39 Å R-free 0.324
1BGS RECOGNITION BETWEEN A BACTERIAL RIBONUCLEASE, BARNASE, AND ITS NATURAL INHIBITOR, BARSTAR Deposited 1993-11-02	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–89（89 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.60 Å
1BGS RECOGNITION BETWEEN A BACTERIAL RIBONUCLEASE, BARNASE, AND ITS NATURAL INHIBITOR, BARSTAR Deposited 1993-11-02	Different construct Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–89（89 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.60 Å
1BGS RECOGNITION BETWEEN A BACTERIAL RIBONUCLEASE, BARNASE, AND ITS NATURAL INHIBITOR, BARSTAR Deposited 1993-11-02	Different construct Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 1–89（89 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.60 Å
1BRS PROTEIN-PROTEIN RECOGNITION: CRYSTAL STRUCTURAL ANALYSIS OF A BARNASE-BARSTAR COMPLEX AT 2.0-A RESOLUTION Deposited 1994-03-11	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–89（89 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1BRS PROTEIN-PROTEIN RECOGNITION: CRYSTAL STRUCTURAL ANALYSIS OF A BARNASE-BARSTAR COMPLEX AT 2.0-A RESOLUTION Deposited 1994-03-11	Different construct Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–89（89 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1BRS PROTEIN-PROTEIN RECOGNITION: CRYSTAL STRUCTURAL ANALYSIS OF A BARNASE-BARSTAR COMPLEX AT 2.0-A RESOLUTION Deposited 1994-03-11	Different construct Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–89（89 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1BTA THREE-DIMENSIONAL SOLUTION STRUCTURE AND 13C ASSIGNMENTS OF BARSTAR USING NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY Deposited 1994-05-09	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–89（89 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1BTB THREE-DIMENSIONAL SOLUTION STRUCTURE AND 13C ASSIGNMENTS OF BARSTAR USING NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY Deposited 1994-05-09	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–89（89 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1L1K NMR Identification and Characterization of the Flexible Regions in the 160 KD Molten Globule-like Aggregate of Barstar at Low pH Deposited 2002-02-18	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–20（20 aa） Fragment：Flexible region (residues 1-20)	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 2.7；298 K；Pressure 1 NMR sample composition 1.2 mM Barstar U-15N, 13C; \| 90 % H2O, 10& D2O; pH 2.7	Resolution not provided
1X1U Water-mediate interaction at aprotein-protein interface Deposited 2005-04-13	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–89（89 aa）	Mutation：C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.30 Å R-free 0.270
1X1U Water-mediate interaction at aprotein-protein interface Deposited 2005-04-13	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–89（89 aa）	Mutation：C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.30 Å R-free 0.270
1X1U Water-mediate interaction at aprotein-protein interface Deposited 2005-04-13	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–89（89 aa）	Mutation：C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.30 Å R-free 0.270
1X1W Water-mediate interaction at aprotein-protein interface Deposited 2005-04-14	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 0–89（90 aa）	Mutation：C40A, C82A, E80A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.10 Å R-free 0.265
1X1W Water-mediate interaction at aprotein-protein interface Deposited 2005-04-14	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 0–89（90 aa）	Mutation：C40A, C82A, E80A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.10 Å R-free 0.265
1X1W Water-mediate interaction at aprotein-protein interface Deposited 2005-04-14	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 0–89（90 aa）	Mutation：C40A, C82A, E80A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.10 Å R-free 0.265
1X1X Water-mediate interaction at aprotein-protein interface Deposited 2005-04-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–89（89 aa）	Mutation：C40A, E76A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.30 Å R-free 0.237
1X1X Water-mediate interaction at aprotein-protein interface Deposited 2005-04-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–89（89 aa）	Mutation：C40A, E76A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.30 Å R-free 0.237
1X1X Water-mediate interaction at aprotein-protein interface Deposited 2005-04-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–89（89 aa）	Mutation：C40A, E76A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.30 Å R-free 0.237
1X1Y Water-mediate interaction at aprotein-protein interface Deposited 2005-04-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 0–89（90 aa）	Mutation：D35A, C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 1.90 Å R-free 0.250
1X1Y Water-mediate interaction at aprotein-protein interface Deposited 2005-04-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 0–89（90 aa）	Mutation：D35A, C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 1.90 Å R-free 0.250
1X1Y Water-mediate interaction at aprotein-protein interface Deposited 2005-04-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 0–89（90 aa）	Mutation：D35A, C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 1.90 Å R-free 0.250
2HXX Aminotryptophan Barstar Deposited 2006-08-04	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–90（89 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, SITTING DROP；pH 8；277 K；2.4 M Ammonium sulfate, 50 mM Tris/Hcl, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 2.00 Å R-free 0.290
2HXX Aminotryptophan Barstar Deposited 2006-08-04	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–90（89 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, SITTING DROP；pH 8；277 K；2.4 M Ammonium sulfate, 50 mM Tris/Hcl, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 2.00 Å R-free 0.290
2ZA4 Crystal Structural Analysis of Barnase-barstar Complex Deposited 2007-10-01	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1–90（90 aa）	Mutation：D39A, C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；20% PEG 6000, 0.1M HEPES (pH 7.0), 1.0M lithium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.58 Å R-free 0.200
2ZA4 Crystal Structural Analysis of Barnase-barstar Complex Deposited 2007-10-01	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–90（90 aa）	Mutation：D39A, C40A, C82A	CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；20% PEG 6000, 0.1M HEPES (pH 7.0), 1.0M lithium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.58 Å R-free 0.200
2ZA4 Crystal Structural Analysis of Barnase-barstar Complex Deposited 2007-10-01	Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–90（90 aa）	Mutation：D39A, C40A, C82A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；20% PEG 6000, 0.1M HEPES (pH 7.0), 1.0M lithium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.58 Å R-free 0.200
2ZA4 Crystal Structural Analysis of Barnase-barstar Complex Deposited 2007-10-01	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–90（90 aa）	Mutation：D39A, C40A, C82A	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；20% PEG 6000, 0.1M HEPES (pH 7.0), 1.0M lithium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.58 Å R-free 0.200
6PQK Cryogenic crystal structure of barnase A43C/S80C bound to barstar C40A/S59C/A67C/C82A Deposited 2019-07-09	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–90（90 aa）	Mutation：C40A, S59C, A67C, C82A	PO4 PHOSPHATE ION × 3 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；50mM NaPO4 pH 6.5, 25% PEG 8K, 0.1M AmSO4 4uL protein at 10-15 mg/mL in H2O + 4uL motherliquor per hanging drop, over 1 mL motherliquor in well. cryoprotectant used before freezing was: 12.5% glycerol + 12.5% ethylene glycol	Resolution 1.20 Å R-free 0.160
6PQK Cryogenic crystal structure of barnase A43C/S80C bound to barstar C40A/S59C/A67C/C82A Deposited 2019-07-09	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1–90（90 aa）	Mutation：C40A, S59C, A67C, C82A	PO4 PHOSPHATE ION × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；50mM NaPO4 pH 6.5, 25% PEG 8K, 0.1M AmSO4 4uL protein at 10-15 mg/mL in H2O + 4uL motherliquor per hanging drop, over 1 mL motherliquor in well. cryoprotectant used before freezing was: 12.5% glycerol + 12.5% ethylene glycol	Resolution 1.20 Å R-free 0.160
7MRX Cryogenic crystal structure of barnase A43C/S80C bound to barstar C40A/C82A Deposited 2021-05-10	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 1–90（90 aa）	Mutation：C41A, C83A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；50mM NaPO4, 25% PEG 8K, 0.1M AmSO4 4uL protein at 10-15 mg/mL in H2O + 4uL motherliquor per hanging drop, over 1 mL motherliquor in well. cryoprotectant used before freezing was: 25% MPD	Resolution 2.29 Å R-free 0.229
7MRX Cryogenic crystal structure of barnase A43C/S80C bound to barstar C40A/C82A Deposited 2021-05-10	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1–90（90 aa）	Mutation：C41A, C83A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；50mM NaPO4, 25% PEG 8K, 0.1M AmSO4 4uL protein at 10-15 mg/mL in H2O + 4uL motherliquor per hanging drop, over 1 mL motherliquor in well. cryoprotectant used before freezing was: 25% MPD	Resolution 2.29 Å R-free 0.229
7MRX Cryogenic crystal structure of barnase A43C/S80C bound to barstar C40A/C82A Deposited 2021-05-10	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 1–90（90 aa）	Mutation：C41A, C83A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；50mM NaPO4, 25% PEG 8K, 0.1M AmSO4 4uL protein at 10-15 mg/mL in H2O + 4uL motherliquor per hanging drop, over 1 mL motherliquor in well. cryoprotectant used before freezing was: 25% MPD	Resolution 2.29 Å R-free 0.229

20 other PDB entries and 47 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	BARS_BACAM
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain C； PDBConstruct 1–90； UniProt 1–90 Author chain D； PDBConstruct 1–90； UniProt 1–90 Author chain F； PDBConstruct 1–90； UniProt 1–90 Author chain H； PDBConstruct 1–90； UniProt 1–90

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	3da7
Deposition date deposition_date	2008-05-28
Structure title title	A conformationally strained, circular permutant of barnase
Keywords keywords	CIRCULAR PERMUTANT, PROTEIN-PROTEIN COMPLEX, ENDONUCLEASE, Cytoplasm, PROTEIN BINDING; PROTEIN BINDING
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	37.21 Å
Radius of gyration Rg (electron density) rg_electron	37.14 Å
Forward intensity I(0) i0	116699000.00
Molecular weight molecular_weight	87299.0 kDa
Excluded volume excluded_volume	109420 Å³
Envelope volume envelope_volume	145400 Å³
Hydration-shell volume shell_volume	34782 Å³
Envelope diameter envelope_diameter	137.9 Å
Shell Rg shell_rg	40.03 Å
Envelope Rg envelope_rg	36.53 Å
Shape Rg shape_rg	37.14 Å
Total Rg total_rg	37.34 Å
Total atoms total_atoms	6172
Residues n_residues	774
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	128.2 Å
Rg (real space) rg_real	37.44 Å
Rg uncertainty (real space) rg_real_error	1.25 Å
I(0) (real space) i0_real	1.1670e+08
I(0) uncertainty (real space) i0_real_error	1.8710e+06
Rg (reciprocal space) rg_reciprocal	37.30 Å
I(0) (reciprocal space) i0_reciprocal	116700000.0000
Solution quality estimate total_estimate	0.8390
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	48.9 Å
Skewness Skewness skewness	0.436
Kurtosis Kurtosis kurtosis	-0.188
Angular range angular_range	— – 0.2100 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	9089000.0000
Real-space data points n_real_points	43
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.772; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.908; Smooth: 0.677

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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	Barnase circular permutant
Molecular weight formula_weight	12501.9 kDa
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,E,G
Atom count atom_count	6544

SGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIRCAQVINTFDGVADYLQTYHKLPDNYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGK

来源 Source

来源生物 organism	Bacillus amyloliquefaciens
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 polymer

Description description	Barstar
Molecular weight formula_weight	10352.7 kDa
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	C,D,F,H

MKKAVINGEQIRSISDLHQTLKKELALPEYYGENLDALWDCLTGWVEYPLVLEWRQFEQSKQLTENGAESVLQVFREAKAEGCDITIILS

来源 Source

来源生物 organism	Bacillus amyloliquefaciens
NCBI Class编号 ncbi_taxonomy_id	1390
宿主生物 host_organism	Escherichia coli

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	372

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7. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (4 domains)

Domain ID domain_id	d3da7c_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.9 — Barstar-like
Superfamily Superfamily superfamily	c.9.1 — Barstar-related
Family Family family	c.9.1.1 — Barstar-related

Domain ID domain_id	d3da7d_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.9 — Barstar-like
Superfamily Superfamily superfamily	c.9.1 — Barstar-related
Family Family family	c.9.1.1 — Barstar-related

Domain ID domain_id	d3da7f_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.9 — Barstar-like
Superfamily Superfamily superfamily	c.9.1 — Barstar-related
Family Family family	c.9.1.1 — Barstar-related

Domain ID domain_id	d3da7h_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.9 — Barstar-like
Superfamily Superfamily superfamily	c.9.1 — Barstar-related
Family Family family	c.9.1.1 — Barstar-related

CATH v4.4 (8 domains)

Domain ID domain_id	3da7A00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	20 — Severin
Homologous superfamily homologous superfamily	20 —

Domain ID domain_id	3da7B00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	20 — Severin
Homologous superfamily homologous superfamily	20 —

Domain ID domain_id	3da7C00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	370 — Barnase; Chain D
Homologous superfamily homologous superfamily	10 — Barstar-like

Domain ID domain_id	3da7D00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	370 — Barnase; Chain D
Homologous superfamily homologous superfamily	10 — Barstar-like

Domain ID domain_id	3da7E00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	20 — Severin
Homologous superfamily homologous superfamily	20 —

Domain ID domain_id	3da7F00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	370 — Barnase; Chain D
Homologous superfamily homologous superfamily	10 — Barstar-like

Domain ID domain_id	3da7G00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	20 — Severin
Homologous superfamily homologous superfamily	20 —

Domain ID domain_id	3da7H00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	370 — Barnase; Chain D
Homologous superfamily homologous superfamily	10 — Barstar-like

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8. Citations (1)

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Unit-cell length a length_a	38.879 Å
Unit-cell length b length_b	80.237 Å
Unit-cell length c length_c	81.922 Å
Unit-cell angle α angle_alpha	88.10 °
Unit-cell angle β angle_beta	76.98 °
Unit-cell angle γ angle_gamma	79.47 °
Molecules per unit cell Z z_pdb	4

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

Resolution resolution	2.250 Å
Low-resolution limit resolution_low	19.870 Å
R factor r_factor	0.2070
R_work r_work	0.2050
R_free r_free	0.2500

fit	/app/data/saxs_computation/da/3da7/3da7.fit
pddf	/app/data/pr_computation/da/3da7/3da7.pr.out
profile	/app/data/saxs_computation/da/3da7/3da7.dat

A conformationally strained, circular permutant of barnase

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

Barstar

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

Entity 3 Entity 3 water

7. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (4 domains)

CATH v4.4 (8 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)