5I6D
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 5 [3-(3-(p-Tolyl)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 | 64.552, 76.373, 80.865 |
| Unit cell angles | 94.57, 108.24, 107.65 |
Refinement procedure
| Resolution | 47.470 - 1.640 |
| R-factor | 0.16457 |
| Rwork | 0.163 |
| R-free | 0.18606 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dki |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.562 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | MOLREP (11.2.05) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.700 | 1.670 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.031 | 0.334 |
| Number of reflections | 163557 | |
| <I/σ(I)> | 12.9 | 1.8 |
| Completeness [%] | 96.9 | 90.6 |
| Redundancy | 2.4 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.2M MgCl2, 0.1M MES pH 6, PEG 6000 |
