5I7O
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 7 [3-(3-(4-Chlorophenyl)ureido)benzoic acid]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-08-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91843 |
| Spacegroup name | P 1 |
| Unit cell lengths | 64.301, 75.849, 79.303 |
| Unit cell angles | 93.71, 108.43, 107.87 |
Refinement procedure
| Resolution | 74.030 - 2.490 |
| R-factor | 0.20178 |
| Rwork | 0.199 |
| R-free | 0.25887 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dki |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.399 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.030 | 2.580 |
| High resolution limit [Å] | 2.490 | 2.490 |
| Rmerge | 0.125 | 0.533 |
| Number of reflections | 45415 | |
| <I/σ(I)> | 7.4 | 2 |
| Completeness [%] | 97.6 | 90.2 |
| Redundancy | 2.3 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1M MES pH 6.0, 0.2 M MgCl2, 25% (W/Vol) PEG6000 |
