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 |