9MJF
The 150-K crystal structure of CYP199A4 bound to 4-methoxybenzoic acid (dataset 2, 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] | 150 |
| 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 | 44.472, 51.459, 79.110 |
| Unit cell angles | 90.00, 92.42, 90.00 |
Refinement procedure
| Resolution | 43.125 - 1.500 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.19940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.800 |
| 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] | 43.125 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.126 | 0.762 |
| Rmeas | 0.140 | 0.836 |
| Rpim | 0.058 | 0.335 |
| Total number of observations | 18217 | |
| Number of reflections | 56535 | 2793 |
| <I/σ(I)> | 13.4 | 4.4 |
| Completeness [%] | 98.5 | |
| Redundancy | 6.4 | 6.5 |
| CC(1/2) | 0.968 | 0.608 |
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 |
