9ZEG
The 100-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic 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 | 2021-10-06 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.350, 51.466, 78.922 |
| Unit cell angles | 90.00, 92.19, 90.00 |
Refinement procedure
| Resolution | 43.100 - 1.532 |
| R-factor | 0.1721 |
| Rwork | 0.171 |
| R-free | 0.19990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.851 |
| 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] | 44.320 | 1.560 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.141 | 2.015 |
| Rmeas | 0.154 | 2.183 |
| Rpim | 0.059 | 0.828 |
| Total number of observations | 357151 | 15462 |
| Number of reflections | 53240 | 2292 |
| <I/σ(I)> | 9.2 | 1.1 |
| Completeness [%] | 98.8 | |
| Redundancy | 6.7 | 6.7 |
| CC(1/2) | 0.997 | 0.530 |
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 |
