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1l1k

NMR Identification and Characterization of the Flexible Regions in the 160 KD Molten Globule-like Aggregate of Barstar at Low pH

Method: SOLUTION NMR Dmax: 68.1 Å Quality: REASONABLE
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Barstar

Bacillus amyloliquefaciens

UniProt P11540

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 1–20 Fragment：Flexible region (residues 1-20) No other associated polymer 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

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 1L1K 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 method 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 experimental conditions 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 experimental conditions 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 experimental conditions 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
1X1U Water-mediate interaction at aprotein-protein interface Deposited 2005-04-13 Different construct Different mutation/modification Different oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 experimental method 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 experimental method 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 construct Different mutation/modification Different oligomeric state Different experimental method 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method 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 construct Different mutation/modification Different experimental method 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 construct Different mutation/modification Different ligand/ion Different experimental method 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
3DA7 A conformationally strained, circular permutant of barnase Deposited 2008-05-28 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–90（90 aa）
Not recorded No recorded non-water small molecule 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
3DA7 A conformationally strained, circular permutant of barnase Deposited 2008-05-28 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–90（90 aa）
Not recorded No recorded non-water small molecule 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
3DA7 A conformationally strained, circular permutant of barnase Deposited 2008-05-28 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 1–90（90 aa）
Not recorded No recorded non-water small molecule 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
3DA7 A conformationally strained, circular permutant of barnase Deposited 2008-05-28 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 1–90（90 aa）
Not recorded No recorded non-water small molecule 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
6PQK Cryogenic crystal structure of barnase A43C/S80C bound to barstar C40A/S59C/A67C/C82A Deposited 2019-07-09 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 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method 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 construct Different mutation/modification Different oligomeric state Different experimental method 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 construct Different mutation/modification Different oligomeric state Different experimental method 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 construct Different mutation/modification Different oligomeric state Different experimental method 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 50 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name BARS_BACAM
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–20； UniProt 1–20

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

SAXS profile for 1l1k

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1l1k
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1l1k
Deposition date deposition_date2002-02-18
Structure title titleNMR Identification and Characterization of the Flexible Regions in the 160 KD Molten Globule-like Aggregate of Barstar at Low pH
Keywords keywordsBarstar, low pH, 160 kD, aggregate, PROTEIN BINDING; PROTEIN BINDING
Experimental Method methodSOLUTION NMR
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier20.08 Å
Radius of gyration Rg (electron density) rg_electron19.15 Å
Forward intensity I(0) i09427530.00
Molecular weight molecular_weight22346.0 kDa
Excluded volume excluded_volume28097 ų
Envelope volume envelope_volume37789 ų
Hydration-shell volume shell_volume16688 ų
Envelope diameter envelope_diameter68.5 Å
Shell Rg shell_rg25.13 Å
Envelope Rg envelope_rg20.14 Å
Shape Rg shape_rg19.18 Å
Total Rg total_rg20.08 Å
Total atoms total_atoms3260
Residues n_residues200
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax68.1 Å
Rg (real space) rg_real20.82 Å
Rg uncertainty (real space) rg_real_error0.19 Å
I(0) (real space) i0_real9.4250e+06
I(0) uncertainty (real space) i0_real_error9.0150e+04
Rg (reciprocal space) rg_reciprocal20.07 Å
I(0) (reciprocal space) i0_reciprocal9428000.0000
Solution quality estimate total_estimate0.6299
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary24.3 Å
Skewness Skewness skewness0.468
Kurtosis Kurtosis kurtosis0.091
Angular range angular_range— – 0.3950 Å−1
Current regularization parameter α current_alpha5.3800
Highest regularization parameter α highest_alpha427400.0000
Real-space data points n_real_points71
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.688; Stabil: 0.902; Sysdev: 0.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.455
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (1)

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7. Fold Classification (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd1l1ka_
Class classj — Peptides
Fold Fold foldj.100 — Barstar fragment
Superfamily Superfamily superfamilyj.100.1 — Barstar fragment
Family Family familyj.100.1.1 — Barstar fragment
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8. Citations (1)

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9. Files and Curves (10)