5MXR
Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-330 Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-03 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 67.650, 78.380, 78.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.580 - 1.750 |
R-factor | 0.1999 |
Rwork | 0.198 |
R-free | 0.24200 |
RMSD bond length | 0.019 |
RMSD bond angle | 1.968 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | Aimless (0.3.11) |
Phasing software | MOLREP (11.4.3) |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.580 | 31.230 | 1.780 |
High resolution limit [Å] | 1.750 | 9.090 | 1.750 |
Rmerge | 0.146 | 0.123 | 0.729 |
Rmeas | 0.158 | 0.134 | 0.797 |
Rpim | 0.058 | 0.050 | 0.314 |
Number of reflections | 21376 | ||
<I/σ(I)> | 7.5 | ||
Completeness [%] | 99.6 | 98.1 | 99.7 |
Redundancy | 6.6 | 5.9 | 6 |
CC(1/2) | 0.990 | 0.993 | 0.809 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1 M cacodylate, 0.2 M Na-acetate, 5 mM DTT, 26% PEG8000 |