9ZEH
The 150-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic 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 | 2021-10-06 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.419, 51.556, 79.018 |
| Unit cell angles | 90.00, 92.20, 90.00 |
Refinement procedure
| Resolution | 43.169 - 1.512 |
| R-factor | 0.1604 |
| Rwork | 0.159 |
| R-free | 0.18450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.183 |
| 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] | 44.390 | 1.540 |
| High resolution limit [Å] | 1.510 | 1.510 |
| Rmerge | 0.113 | 1.854 |
| Rmeas | 0.123 | 2.013 |
| Rpim | 0.047 | 0.770 |
| Total number of observations | 376071 | 15811 |
| Number of reflections | 55691 | 2400 |
| <I/σ(I)> | 9.4 | 0.9 |
| Completeness [%] | 99.1 | |
| Redundancy | 6.8 | 6.6 |
| CC(1/2) | 0.998 | 0.526 |
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 |
