8WS4
Crystal structure of the CYP199A4 mutant F182A in complex with 4-methoxybenzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.674, 51.829, 78.959 |
| Unit cell angles | 90.00, 93.15, 90.00 |
Refinement procedure
| Resolution | 30.380 - 1.530 |
| R-factor | 0.1554 |
| Rwork | 0.155 |
| R-free | 0.17590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.904 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.380 | 1.450 |
| High resolution limit [Å] | 1.410 | 1.410 |
| Rmerge | 0.051 | 0.323 |
| Rmeas | 0.062 | 0.438 |
| Rpim | 0.034 | 0.293 |
| Total number of observations | 185834 | 5142 |
| Number of reflections | 65621 | 3135 |
| <I/σ(I)> | 7.4 | 1.3 |
| Completeness [%] | 94.4 | |
| Redundancy | 2.8 | 1.6 |
| CC(1/2) | 0.998 | 0.809 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | 0.2 M MgAc, 0.1 M Bis-tris 5.5, 27% PEG3350 |
