7R1I
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-12 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9159 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 137.943, 69.466, 144.901 |
Unit cell angles | 90.00, 94.14, 90.00 |
Refinement procedure
Resolution | 144.520 - 2.240 |
R-factor | 0.2041 |
Rwork | 0.202 |
R-free | 0.23950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xn8 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.611 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 144.520 | 2.290 |
High resolution limit [Å] | 2.240 | 2.240 |
Rmerge | 0.079 | 0.597 |
Rmeas | 0.094 | 0.709 |
Rpim | 0.051 | 0.379 |
Number of reflections | 66030 | 4386 |
<I/σ(I)> | 8.5 | 1.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.4 | |
CC(1/2) | 0.997 | 0.717 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.1 MES pH 5.5-6.7, 1.7M Ammonium |