7SMZ
X-ray crystal structure of CYP142A3 from Mycobacterium Marinum in complex with 4-cholesten-3-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-25 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95 |
Spacegroup name | P 1 |
Unit cell lengths | 50.313, 50.395, 82.577 |
Unit cell angles | 82.32, 75.59, 72.05 |
Refinement procedure
Resolution | 46.690 - 2.040 |
R-factor | 0.1818 |
Rwork | 0.180 |
R-free | 0.22530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2yoo |
RMSD bond length | 0.004 |
RMSD bond angle | 1.249 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.850 | 47.850 | 2.090 |
High resolution limit [Å] | 2.040 | 9.110 | 2.040 |
Rmerge | 0.058 | 0.029 | 0.288 |
Rmeas | 0.069 | 0.034 | 0.342 |
Rpim | 0.036 | 0.018 | 0.182 |
Total number of observations | 166704 | 1808 | 11624 |
Number of reflections | 46798 | 528 | 3421 |
<I/σ(I)> | 13.6 | 32.4 | 3.8 |
Completeness [%] | 98.0 | 97.6 | 96.5 |
Redundancy | 3.6 | 3.4 | 3.4 |
CC(1/2) | 0.998 | 0.999 | 0.928 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 289 | 0.1M Sodium Cacodylate Trihydrate pH= 6.5, 0.2M Sodium Acetate Trihydrate, 30% w/v Polyethylene glycol 8000 |