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 |