7OSQ
Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-16 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.96861 |
Spacegroup name | P 61 |
Unit cell lengths | 87.651, 87.651, 101.148 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.210 - 2.070 |
R-factor | 0.2156 |
Rwork | 0.214 |
R-free | 0.25240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jb1 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.275 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 75.908 | 2.103 |
High resolution limit [Å] | 2.067 | 2.067 |
Number of reflections | 27031 | 2183 |
<I/σ(I)> | 8.5 | 1.5 |
Completeness [%] | 99.9 | |
Redundancy | 20 | |
CC(1/2) | 0.990 | 0.352 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 292 | 30% glycerol and 22% PEG 1500 |