8ADR
Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a fragment
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 | 2020-11-26 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 81.016, 108.244, 105.779 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.890 - 1.920 |
| R-factor | 0.2114 |
| Rwork | 0.210 |
| R-free | 0.24130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7pq1 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.816 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.290 | 1.970 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.125 | 1.607 |
| Rpim | 0.036 | 0.456 |
| Number of reflections | 35867 | 2372 |
| <I/σ(I)> | 10.7 | 1.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.9 | |
| CC(1/2) | 0.999 | 0.935 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 277.15 | 0.15M Lithium sulphate, 0.05M Magnesium chloride hexahydrate, 0.1M HEPES pH7.8, 20% v/v PEG smear high |
