6PQW
The crystal structure of 3-methylbenzoate-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 | 2018-08-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.449, 51.235, 78.955 |
| Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
| Resolution | 42.970 - 1.679 |
| R-factor | 0.1466 |
| Rwork | 0.144 |
| R-free | 0.18790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.035 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.420 | 44.420 | 1.710 |
| High resolution limit [Å] | 1.679 | 9.040 | 1.680 |
| Rmerge | 0.074 | 0.029 | 0.568 |
| Rmeas | 0.080 | 0.031 | 0.614 |
| Rpim | 0.030 | 0.012 | 0.231 |
| Total number of observations | 1862 | 14132 | |
| Number of reflections | 40638 | 286 | 2058 |
| <I/σ(I)> | 14.3 | 47.2 | 2.6 |
| Completeness [%] | 99.8 | 99.4 | 97.3 |
| Redundancy | 6.9 | 6.5 | 6.9 |
| CC(1/2) | 0.999 | 0.999 | 0.915 |
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 |
