6MPQ
1.95 Ang crystal structure of OXA-24/40 beta-lactamase in complex the inhibitor ETX2514
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-10 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 102.562, 102.562, 87.005 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.500 - 1.950 |
R-factor | 0.1877 |
Rwork | 0.186 |
R-free | 0.20970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mbz |
RMSD bond length | 0.012 |
RMSD bond angle | 1.505 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.520 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.105 | 0.791 |
Rmeas | 0.114 | 0.863 |
Rpim | 0.043 | 0.337 |
Number of reflections | 34248 | 2350 |
<I/σ(I)> | 11.3 | |
Completeness [%] | 99.6 | 99.3 |
Redundancy | 6.6 | 6.5 |
CC(1/2) | 0.997 | 0.767 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 293 | of 0.1 M HEPES sodium salt pH 7.5, 10% (v/v) isopropanol and 20% (w/v) PEG 4000. |