9DYC
The crystal structure of F182A CYP199A4 bound to 4-ethylbenzoic 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 | 41.365, 51.525, 79.635 |
| Unit cell angles | 90.00, 92.24, 90.00 |
Refinement procedure
| Resolution | 43.250 - 2.200 |
| R-factor | 0.1935 |
| Rwork | 0.192 |
| R-free | 0.23010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.769 |
| 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] | 43.250 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.636 | 2.723 |
| Rmeas | 0.690 | 2.960 |
| Rpim | 0.266 | 1.141 |
| Total number of observations | 116139 | 10236 |
| Number of reflections | 17196 | 1484 |
| <I/σ(I)> | 3.9 | 1.8 |
| Completeness [%] | 99.9 | |
| Redundancy | 6.8 | 6.9 |
| CC(1/2) | 0.920 | 0.337 |
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 |
