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- PDB-6uqt: Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase I... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6uqt | ||||||
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Title | Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors | ||||||
![]() | Beta-lactamase![]() | ||||||
![]() | ![]() ![]() | ||||||
Function / homology | ![]() antibiotic catabolic process / ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Scapin, G. | ||||||
![]() | ![]() Title: Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors. Authors: Yang, S.W. / Pan, J. / Root, Y. / Scapin, G. / Xiao, L. / Su, J. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 96.9 KB | Display | ![]() |
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PDB format | ![]() | 73.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | ![]() Mass: 41024.316 Da / Num. of mol.: 1 / Mutation: R397A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() References: UniProt: Q541D8, UniProt: P24735*PLUS, ![]() |
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#2: Chemical | ChemComp-QFS / |
#3: Chemical | ChemComp-CL / ![]() |
#4: Water | ChemComp-HOH / ![]() |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.05 Å3/Da / Density % sol: 39.91 % |
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Crystal grow![]() | Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 18% PEG 3350, 10% isopropanol, 100 mM Imidazole, pH=6.5; seeding |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 9, 2012 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.25→105.073 Å / Num. all: 93863 / Num. obs: 93863 / % possible obs: 100 % / Redundancy: 6.4 % / Rpim(I) all: 0.017 / Rrim(I) all: 0.043 / Rsym value: 0.036 / Net I/av σ(I): 15 / Net I/σ(I): 25.2 / Num. measured all: 600997 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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Processing
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Refinement | Method to determine structure![]() ![]() Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 100.21 Å2 / Biso mean: 15.898 Å2 / Biso min: 6.2 Å2
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Refinement step | Cycle: final / Resolution: 1.25→59.05 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.25→1.283 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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