5I7A
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 1 [3-(3-(3,4-Dichlorophenyl)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 | 64.479, 76.044, 81.627 |
| Unit cell angles | 94.66, 108.75, 107.29 |
Refinement procedure
| Resolution | 75.800 - 2.080 |
| R-factor | 0.17181 |
| Rwork | 0.170 |
| R-free | 0.20872 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dki |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.359 |
| 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] | 47.700 | 2.120 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.065 | 0.426 |
| Number of reflections | 80146 | |
| <I/σ(I)> | 9 | 1.9 |
| Completeness [%] | 97.3 | 81 |
| Redundancy | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.2M MgCl2, 0.1M BT pH 5.5, 25% PEG 3350 |
