9MIM
The 100-K crystal structure of CYP199A4 bound to 3-methylaminobenzoic acid (dataset 1, 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] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.441, 51.452, 79.391 |
| Unit cell angles | 90.00, 92.20, 90.00 |
Refinement procedure
| Resolution | 39.400 - 1.369 |
| R-factor | 0.1562 |
| Rwork | 0.156 |
| R-free | 0.16730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.734 |
| 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] | 44.410 | 1.390 |
| High resolution limit [Å] | 1.369 | 1.370 |
| Rmerge | 0.090 | 1.068 |
| Rmeas | 0.098 | 1.157 |
| Rpim | 0.038 | 0.440 |
| Total number of observations | 22632 | |
| Number of reflections | 75199 | 3400 |
| <I/σ(I)> | 10.5 | 1.3 |
| Completeness [%] | 99.4 | |
| Redundancy | 6.8 | 6.7 |
| CC(1/2) | 0.999 | 0.671 |
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 |
