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% |
