9AUZ
Crystal structure of S. aureus GuaB dCBS with inhibitor GNE9979
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | I 4 |
Unit cell lengths | 100.627, 100.627, 64.907 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 71.150 - 1.940 |
R-factor | 0.218 |
Rwork | 0.217 |
R-free | 0.24900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.150 | 2.040 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.133 | 1.048 |
Rmeas | 0.145 | 1.152 |
Rpim | 0.057 | 0.469 |
Total number of observations | 149556 | 19840 |
Number of reflections | 23998 | 3452 |
<I/σ(I)> | 8.3 | 2.1 |
Completeness [%] | 99.2 | |
Redundancy | 6.2 | 5.7 |
CC(1/2) | 0.996 | 0.824 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 0.1M Bicine pH 9, 0.1M NaCl, 30% PEG550 MME |