5OEL
Mycobacterium tuberculosis DprE1 mutant Y314C in complex with TCA1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-19 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.610, 83.770, 80.620 |
| Unit cell angles | 90.00, 103.18, 90.00 |
Refinement procedure
| Resolution | 83.700 - 2.200 |
| R-factor | 0.19782 |
| Rwork | 0.196 |
| R-free | 0.22384 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kw5 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.568 |
| 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] | 83.700 | 2.260 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.050 | 0.579 |
| Number of reflections | 50740 | |
| <I/σ(I)> | 13.1 | 2.4 |
| Completeness [%] | 99.2 | 98.9 |
| Redundancy | 3.7 | 3.8 |
| CC(1/2) | 0.999 | 0.811 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M imidazole pH 7.5, 30 - 35% (vol/vol) polypropyleneglycol 400 |
