7TZX
The crystal structure of WT CYP199A4 bound to 4-chloromethylbenzoic 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 | 2021-02-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.273, 51.434, 79.085 |
| Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
| Resolution | 43.108 - 1.414 |
| R-factor | 0.1572 |
| Rwork | 0.157 |
| R-free | 0.18030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.867 |
| 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] | 43.110 | 43.110 | 1.440 |
| High resolution limit [Å] | 1.410 | 7.750 | 1.410 |
| Rmerge | 0.083 | 0.033 | 1.448 |
| Rmeas | 0.090 | 0.036 | 1.585 |
| Rpim | 0.034 | 0.014 | 0.634 |
| Total number of observations | 457901 | 2867 | 18418 |
| Number of reflections | 67222 | 441 | 3112 |
| <I/σ(I)> | 10.1 | 39.5 | 0.8 |
| Completeness [%] | 98.8 | 98.2 | 92.6 |
| Redundancy | 6.8 | 6.5 | 5.9 |
| CC(1/2) | 0.999 | 0.999 | 0.508 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350 |
