5IBG
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25b
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 | 2014-12-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 79.250, 79.250, 261.170 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.625 - 2.100 |
| R-factor | 0.2052 |
| Rwork | 0.203 |
| R-free | 0.23930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.726 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 39.625 |
| High resolution limit [Å] | 2.100 |
| Rmerge | 0.137 |
| Number of reflections | 29145 |
| <I/σ(I)> | 22.01 |
| Completeness [%] | 99.1 |
| Redundancy | 18.6 |
| CC(1/2) | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 1.5-2.1 M ammonium sulfate and 0.1 M sodium MES or Cacodylate from pH 5.5-6.15 |
