4KW5
M. tuberculosis DprE1 in complex with inhibitor TCA1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-07-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.230, 84.190, 81.050 |
Unit cell angles | 90.00, 103.55, 90.00 |
Refinement procedure
Resolution | 62.529 - 2.612 |
R-factor | 0.1924 |
Rwork | 0.189 |
R-free | 0.24740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4feh |
RMSD bond length | 0.008 |
RMSD bond angle | 1.170 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 84.200 | 2.680 |
High resolution limit [Å] | 2.610 | 2.610 |
Rmerge | 0.102 | 0.992 |
Number of reflections | 31083 | |
<I/σ(I)> | 13.1 | 2.3 |
Completeness [%] | 99.7 | 99 |
Redundancy | 4.8 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 288 | 40 - 43% (w/v) polypropylene glycol 400, 0.1 M imidazole, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K |