5IWC
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 3 [4-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-06-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97242 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.040, 87.530, 98.220 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.430 - 2.700 |
| R-factor | 0.21262 |
| Rwork | 0.210 |
| R-free | 0.26632 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dki |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.547 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.040 | 2.850 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.131 | 0.806 |
| Number of reflections | 15620 | |
| <I/σ(I)> | 9.1 | 2.1 |
| Completeness [%] | 96.9 | 95.2 |
| Redundancy | 5 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 293 | 0.1M Bis-Tris pH 5.5, 0.2M NH4-acetate, 25% PEG 3350 |
