4P8N
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-13 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.242, 83.219, 80.755 |
Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
Resolution | 41.600 - 1.790 |
R-factor | 0.20448 |
Rwork | 0.203 |
R-free | 0.23045 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.176 |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.600 | 1.900 |
High resolution limit [Å] | 1.790 | 1.790 |
Number of reflections | 178411 | |
<I/σ(I)> | 16.5 | 2.49 |
Completeness [%] | 96.7 | 88.1 |
Redundancy | 2.7 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 291 | 36% polypropylene glycol 400, 100 mM imidazole |