8GDI
X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with 7-ketocholesterol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2022-02-17 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.548, 74.991, 95.078 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.500 - 1.810 |
R-factor | 0.1763 |
Rwork | 0.175 |
R-free | 0.20670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.368 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.500 | 1.850 |
High resolution limit [Å] | 1.810 | 1.810 |
Rmerge | 0.119 | 0.756 |
Rmeas | 0.123 | 0.785 |
Rpim | 0.033 | 0.210 |
Total number of observations | 602711 | 36000 |
Number of reflections | 44725 | 2599 |
<I/σ(I)> | 13.8 | 2.8 |
Completeness [%] | 99.9 | |
Redundancy | 13.5 | 13.9 |
CC(1/2) | 0.998 | 0.907 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 289 | 0.20 M ammonium sulfate, 20% w/v polyethylene glycol 3350, pH 6.1 |