7QKE
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant)
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 | 2019-12-08 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9762 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 54.010, 119.523, 145.753 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.700 - 2.300 |
R-factor | 0.1931 |
Rwork | 0.191 |
R-free | 0.22630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3iw0 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.570 |
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] | 49.220 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.159 | 1.202 |
Rpim | 0.046 | 0.355 |
Number of reflections | 21451 | 2058 |
<I/σ(I)> | 11.1 | 1.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13 | 12.3 |
CC(1/2) | 0.994 | 0.924 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277.15 | 22% PEG8000, 0.1M sodium cacodylate pH 5.0, 0.2M sodium acetate trihydrate |