8VOC
The crystal structure of wild-type CYP199A4 bound to 4-trifluoromethoxybenzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-04-29 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.225, 51.390, 79.371 |
| Unit cell angles | 90.00, 91.98, 90.00 |
Refinement procedure
| Resolution | 39.190 - 1.544 |
| R-factor | 0.1474 |
| Rwork | 0.147 |
| R-free | 0.16280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.818 |
| 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] | 44.200 | 1.570 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Rmerge | 0.055 | 0.430 |
| Rmeas | 0.059 | 0.465 |
| Rpim | 0.022 | 0.175 |
| Total number of observations | 362830 | 17171 |
| Number of reflections | 52060 | 2505 |
| <I/σ(I)> | 15.6 | 3 |
| Completeness [%] | 99.2 | |
| Redundancy | 7 | 6.9 |
| CC(1/2) | 0.999 | 0.942 |
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 |
