5I7R
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 2 [3-(3-([1,1'-biphenyl]-3-yl)ureido)benzoic 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 | 72.170, 86.487, 101.584 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.850 - 1.730 |
| R-factor | 0.17549 |
| Rwork | 0.174 |
| R-free | 0.20671 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dki |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.608 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.860 | 1.810 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.041 | 0.717 |
| Number of reflections | 65578 | |
| <I/σ(I)> | 19.6 | 2 |
| Completeness [%] | 98.3 | 98.8 |
| Redundancy | 4.5 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.2M NH4-acetate, 0.1M BT pH 5.5, 25% PEG 3350 |
