6HF0
M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-02-02 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97631 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.640, 85.410, 80.410 |
| Unit cell angles | 90.00, 103.20, 90.00 |
Refinement procedure
| Resolution | 78.285 - 2.384 |
| R-factor | 0.2134 |
| Rwork | 0.212 |
| R-free | 0.24110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fdp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.182 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.300 | 2.450 |
| High resolution limit [Å] | 2.380 | 2.380 |
| Rmerge | 0.048 | 0.513 |
| Number of reflections | 40283 | |
| <I/σ(I)> | 16.3 | 2.1 |
| Completeness [%] | 97.1 | 80.7 |
| Redundancy | 5.3 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 291 | 24 - 34 % w/v polypropylene glycol, 100 mM imidazole |
