9DWR
The crystal structure of F182AQE CYP199A4 bound to 4-methoxybenzoic 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 | 44.693, 51.575, 78.242 |
| Unit cell angles | 90.00, 93.85, 90.00 |
Refinement procedure
| Resolution | 43.032 - 1.800 |
| R-factor | 0.1781 |
| Rwork | 0.176 |
| R-free | 0.21570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.584 |
| 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] | 44.590 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.133 | 1.163 |
| Rmeas | 0.144 | 1.258 |
| Rpim | 0.055 | 0.473 |
| Total number of observations | 226401 | 13629 |
| Number of reflections | 32942 | 1938 |
| <I/σ(I)> | 9.3 | 1.7 |
| Completeness [%] | 99.4 | |
| Redundancy | 6.9 | 7 |
| CC(1/2) | 0.997 | 0.766 |
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 |
