5FQK
W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A bound to 5(6)-nitrobenzotriazole (TS-analog)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-09-18 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 61 |
| Unit cell lengths | 49.828, 49.828, 196.094 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.152 - 1.767 |
| R-factor | 0.1795 |
| Rwork | 0.179 |
| R-free | 0.19500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uhu |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.718 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 196.090 | 1.860 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.060 | 1.170 |
| Number of reflections | 26853 | |
| <I/σ(I)> | 28.8 | 3 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 19.5 | 20 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | COUNTER-DIFFUSION | 6.5 | CAPILLARY COUNTER DIFFUSION: 20%PEG 8K, 0.2M MG ACETATE, 0.1M NA-CACODYLATE PH 6.50 |
