7R8S
The crystal structure of CYP199A4 bound to 4-n-propylbenzoic 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 | 2020-11-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.111, 51.434, 79.480 |
| Unit cell angles | 90.00, 91.85, 90.00 |
Refinement procedure
| Resolution | 44.088 - 1.366 |
| R-factor | 0.1663 |
| Rwork | 0.166 |
| R-free | 0.18640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.823 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.090 | 44.090 | 1.390 |
| High resolution limit [Å] | 1.366 | 7.480 | 1.370 |
| Rmerge | 0.084 | 0.046 | 0.398 |
| Rmeas | 0.092 | 0.050 | 0.435 |
| Rpim | 0.036 | 0.020 | 0.172 |
| Total number of observations | 3091 | 20592 | |
| Number of reflections | 74479 | 485 | 3360 |
| <I/σ(I)> | 13 | 32.5 | 3.2 |
| Completeness [%] | 98.6 | 98.6 | 89.9 |
| Redundancy | 6.3 | 6.4 | 6.1 |
| CC(1/2) | 0.998 | 0.997 | 0.920 |
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 |
