9DX8
The crystal structure of F182AQE CYP199A4 bound to 4-vinylbenzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2023-09-27 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.778, 51.590, 78.168 |
| Unit cell angles | 90.00, 93.90, 90.00 |
Refinement procedure
| Resolution | 39.954 - 1.679 |
| R-factor | 0.1384 |
| Rwork | 0.137 |
| R-free | 0.16930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.767 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.670 | 1.710 |
| High resolution limit [Å] | 1.679 | 1.680 |
| Rmerge | 0.061 | 0.415 |
| Rmeas | 0.066 | 0.448 |
| Rpim | 0.025 | 0.169 |
| Total number of observations | 13867 | |
| Number of reflections | 40635 | 2047 |
| <I/σ(I)> | 15.7 | 3.2 |
| Completeness [%] | 99.5 | |
| Redundancy | 7 | 6.8 |
| CC(1/2) | 0.999 | 0.937 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350 |
