5CG1
Crystal structure of E. coli FabI bound to the carbamoylated benzodiazaborine inhibitor 14b.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-06-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979500 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 80.070, 80.070, 325.016 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 69.410 - 2.070 |
| R-factor | 0.2066 |
| Rwork | 0.204 |
| R-free | 0.24680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5cfz |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.539 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.410 | 2.180 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Rmerge | 0.103 | |
| Number of reflections | 38218 | |
| <I/σ(I)> | 27.4 | 13.5 |
| Completeness [%] | 98.1 | 88.6 |
| Redundancy | 9 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.1M citrate pH 7.0, 0.1M ammonium sulfate, 22%w/v PEG 2000 |
