5OEQ
Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA020
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 | 2014-08-09 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.050, 84.320, 81.170 |
Unit cell angles | 90.00, 103.67, 90.00 |
Refinement procedure
Resolution | 57.600 - 2.250 |
R-factor | 0.18745 |
Rwork | 0.186 |
R-free | 0.21913 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kw5 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.628 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.600 | 2.310 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.073 | 0.769 |
Number of reflections | 48308 | |
<I/σ(I)> | 11.2 | 2.9 |
Completeness [%] | 99.3 | 99.1 |
Redundancy | 5 | 5.1 |
CC(1/2) | 0.997 | 0.798 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.2 M imidazole, 30 - 35% (v/v) polypropyleneglycol 400 |