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 |