6PRS
The crystal structure of 3-ethoxybenzoate-bound CYP199A4
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 | 2018-10-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.592, 51.416, 79.365 |
| Unit cell angles | 90.00, 92.19, 90.00 |
Refinement procedure
| Resolution | 44.559 - 2.373 |
| R-factor | 0.1863 |
| Rwork | 0.182 |
| R-free | 0.22190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.608 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.560 | 44.560 | 2.450 |
| High resolution limit [Å] | 2.370 | 8.850 | 2.370 |
| Rmerge | 0.192 | 0.088 | 0.750 |
| Rmeas | 0.210 | 0.097 | 0.834 |
| Rpim | 0.083 | 0.039 | 0.357 |
| Total number of observations | 91049 | 1866 | 6748 |
| Number of reflections | 14637 | 306 | 1310 |
| <I/σ(I)> | 5.8 | 16.5 | 1.5 |
| Completeness [%] | 98.3 | 99.6 | 84.1 |
| Redundancy | 6.2 | 6.1 | 5.2 |
| CC(1/2) | 0.985 | 0.961 | 0.703 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289 | 0.2 M magnesium acetate, 100 mM Bis-Tris adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350 |
