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 |
