7SH5
Crystal structure of CYP142A3 from Mycobacterium ulcerans bound to Cholest-4-en-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 | CCD |
| Collection date | 2021-04-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.95 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 112.685, 59.200, 114.937 |
| Unit cell angles | 90.00, 91.30, 90.00 |
Refinement procedure
| Resolution | 40.807 - 1.830 |
| R-factor | 0.17 |
| Rwork | 0.170 |
| R-free | 0.19950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2yoo |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.181 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.870 | 47.870 | 1.860 |
| High resolution limit [Å] | 1.830 | 10.020 | 1.830 |
| Rmerge | 0.052 | 0.015 | 0.459 |
| Rmeas | 0.056 | 0.016 | 0.494 |
| Rpim | 0.021 | 0.006 | 0.182 |
| Total number of observations | 935212 | 5934 | 45321 |
| Number of reflections | 132141 | 880 | 6338 |
| <I/σ(I)> | 18.2 | 58.3 | 3 |
| Completeness [%] | 98.6 | 98.8 | 96.3 |
| Redundancy | 7.1 | 6.7 | 7.2 |
| CC(1/2) | 1.000 | 1.000 | 0.914 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 288 | 0.2 M Sodium Acetate pH 5.5-6.0, 10% PEG 8000, 0.1 M Sodium cacodylate trihydrate |
