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 |
