9DZR
The crystal structure of F182AQE CYP199A4 bound to 4-methylthiobenzoic acid
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 | 2023-11-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.824, 51.421, 157.491 |
| Unit cell angles | 90.00, 93.93, 90.00 |
Refinement procedure
| Resolution | 43.721 - 1.733 |
| R-factor | 0.2123 |
| Rwork | 0.212 |
| R-free | 0.23440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.681 |
| 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] | 48.870 | 1.770 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.153 | 1.368 |
| Rmeas | 0.165 | 1.486 |
| Rpim | 0.063 | 0.572 |
| Total number of observations | 494806 | 24099 |
| Number of reflections | 72636 | 3746 |
| <I/σ(I)> | 6.7 | 0.9 |
| Completeness [%] | 99.5 | |
| Redundancy | 6.8 | 6.4 |
| CC(1/2) | 0.997 | 0.729 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350 |
