4KW5
M. tuberculosis DprE1 in complex with inhibitor TCA1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-07-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.230, 84.190, 81.050 |
| Unit cell angles | 90.00, 103.55, 90.00 |
Refinement procedure
| Resolution | 62.529 - 2.612 |
| R-factor | 0.1924 |
| Rwork | 0.189 |
| R-free | 0.24740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4feh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.200 | 2.680 |
| High resolution limit [Å] | 2.610 | 2.610 |
| Rmerge | 0.102 | 0.992 |
| Number of reflections | 31083 | |
| <I/σ(I)> | 13.1 | 2.3 |
| Completeness [%] | 99.7 | 99 |
| Redundancy | 4.8 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 288 | 40 - 43% (w/v) polypropylene glycol 400, 0.1 M imidazole, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K |
