5FQJ
W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase bound to 5(6)-nitrobenzotriazole (TS-analog)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-07-08 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 51.172, 69.793, 69.955 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.408 - 2.271 |
R-factor | 0.1951 |
Rwork | 0.193 |
R-free | 0.23070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4b88 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.845 |
Data reduction software | autoPROC |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.300 | 2.360 |
High resolution limit [Å] | 2.270 | 2.270 |
Rmerge | 0.160 | 1.110 |
Number of reflections | 11969 | |
<I/σ(I)> | 9.66 | 1.85 |
Completeness [%] | 99.0 | 95 |
Redundancy | 6.5 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 9 | TRIS-HCL 0.1M PH9.0, PEG 400 20%, PEG 4000 15%, PEG 8000 10% |