5IW8
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 4 [5-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.164, 87.883, 100.781 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.950 - 2.040 |
| R-factor | 0.1871 |
| Rwork | 0.184 |
| R-free | 0.23714 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dki |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.487 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.950 | 2.150 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.167 | 0.819 |
| Number of reflections | 38565 | |
| <I/σ(I)> | 8.3 | 1.9 |
| Completeness [%] | 99.5 | 97.3 |
| Redundancy | 5.5 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M MES 6 pH 20 %w/v PEG 6K 0.2 M NH4Cl |
