4P8C
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127
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 | 2013-12-12 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.678, 84.158, 80.905 |
| Unit cell angles | 90.00, 103.17, 90.00 |
Refinement procedure
| Resolution | 49.240 - 1.950 |
| R-factor | 0.20379 |
| Rwork | 0.202 |
| R-free | 0.23855 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fdp |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.211 |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.240 | 2.070 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 135575 | |
| <I/σ(I)> | 15.18 | 2.18 |
| Completeness [%] | 93.5 | 90 |
| Redundancy | 1.982 | 1.979 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 34% polypropyleneglycol 400, 100 mM imidazole, pH 7.5 |
