4P8T
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129
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 | 77.231, 83.039, 80.729 |
| Unit cell angles | 90.00, 102.84, 90.00 |
Refinement procedure
| Resolution | 49.500 - 2.550 |
| R-factor | 0.18713 |
| Rwork | 0.184 |
| R-free | 0.23659 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.151 |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.500 | 2.700 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Number of reflections | 62969 | |
| <I/σ(I)> | 10.96 | 2.5 |
| Completeness [%] | 98.6 | 96.2 |
| Redundancy | 2.8 | 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 |
