4P8M
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114
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 | 59.243, 83.981, 90.052 |
| Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
| Resolution | 47.900 - 2.090 |
| R-factor | 0.19215 |
| Rwork | 0.190 |
| R-free | 0.22945 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.186 |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.900 | 2.220 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Number of reflections | 97109 | |
| <I/σ(I)> | 11.9 | 2.79 |
| Completeness [%] | 96.3 | 90.4 |
| Redundancy | 2.7 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 291 | 39% polypropyleneglycol, 100 mM imidazole |
