- PDB-4ax0: Q157A mutant. Crystal Structure of the Mobile Metallo-beta-Lactam... -
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Open data
ID or keywords:
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Basic information
Entry
Database: PDB / ID: 4ax0
Title
Q157A mutant. Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157
Components
METALLO-BETA-LACTAMASE AIM-1
Keywords
HYDROLASE / ANTIBIOTIC RESISTANCE / ACQUIRED B3 / DRUG BINDING SITE
Function / homology
Function and homology information
beta-lactam antibiotic catabolic process / beta-lactamase activity / metal ion binding Similarity search - Function
Mass: 18.015 Da / Num. of mol.: 366 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN B, GLN 145 TO ALA
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.3 Å3/Da / Density % sol: 62.71 % / Description: NONE
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 1
Detector
Type: MARMOSAIC 225 mm CCD / Detector: CCD
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.73→30 Å / Num. obs: 43793 / % possible obs: 96.2 % / Observed criterion σ(I): 0 / Redundancy: 4.4 % / Biso Wilson estimate: 17.06 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 0
Reflection shell
Resolution: 1.73→1.83 Å / Redundancy: 2.3 % / Rmerge(I) obs: 0.46 / Mean I/σ(I) obs: 2 / % possible all: 76.4
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
XDS
datareduction
XSCALE
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.74→25 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.966 / SU B: 2.991 / SU ML: 0.042 / Cross valid method: THROUGHOUT / ESU R: 0.08 / ESU R Free: 0.07 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES, REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15859
2209
5.1 %
RANDOM
Rwork
0.1211
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obs
0.12302
41511
95.82 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK