9MJK
The 300-K crystal structure of CYP199A4 bound to 4-methoxybenzoic acid (dataset 4, increasing temperature series)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 300 |
| Detector technology | PIXEL |
| Collection date | 2021-07-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.940, 52.010, 79.807 |
| Unit cell angles | 90.00, 92.23, 90.00 |
Refinement procedure
| Resolution | 44.906 - 2.496 |
| R-factor | 0.1979 |
| Rwork | 0.195 |
| R-free | 0.25020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.622 |
| 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] | 44.910 | 2.590 |
| High resolution limit [Å] | 2.490 | 2.490 |
| Rmerge | 1.132 | 3.798 |
| Rmeas | 1.237 | 4.133 |
| Rpim | 0.491 | 1.610 |
| Total number of observations | 79554 | 8105 |
| Number of reflections | 12959 | 1307 |
| <I/σ(I)> | 1.5 | 0.6 |
| Completeness [%] | 98.7 | |
| Redundancy | 6.1 | 6.2 |
| CC(1/2) | 0.784 | 0.296 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350 |
