5I7H
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 6 [3-(3-(4-Bromophenyl)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 | 2014-10-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91843 |
| Spacegroup name | P 1 |
| Unit cell lengths | 64.591, 76.089, 80.716 |
| Unit cell angles | 94.33, 108.32, 107.66 |
Refinement procedure
| Resolution | 75.250 - 2.570 |
| R-factor | 0.20445 |
| Rwork | 0.201 |
| R-free | 0.26527 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dki |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.540 |
| 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] | 75.250 | 2.660 |
| High resolution limit [Å] | 2.570 | 2.570 |
| Rmerge | 0.158 | 0.523 |
| Number of reflections | 42814 | |
| <I/σ(I)> | 4.4 | 1.7 |
| Completeness [%] | 97.9 | 92.6 |
| Redundancy | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M MES pH 6.0, 0.2 M MgCl2, 25% (W/Vol) PEG6000 |
