8VF0
The crystal structure of QE CYP199A4 bound to 4-methoxybenzoic 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 | 2022-10-14 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.694, 51.593, 78.507 |
| Unit cell angles | 90.00, 93.17, 90.00 |
Refinement procedure
| Resolution | 44.626 - 2.028 |
| R-factor | 0.1944 |
| Rwork | 0.192 |
| R-free | 0.23540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.130 |
| 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] | 44.630 | 2.080 |
| High resolution limit [Å] | 2.028 | 2.030 |
| Rmerge | 0.278 | 1.790 |
| Rmeas | 0.301 | 1.944 |
| Rpim | 0.114 | 0.748 |
| Total number of observations | 10671 | |
| Number of reflections | 23301 | 1649 |
| <I/σ(I)> | 4.3 | 0.9 |
| Completeness [%] | 99.4 | |
| Redundancy | 6.8 | 6.5 |
| CC(1/2) | 0.990 | 0.579 |
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 |
