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 |