7TQM
The crystal structure of D251N CYP199A4 bound to 4-methylthiobenzoic 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 | 44.537, 51.362, 79.054 |
| Unit cell angles | 90.00, 92.32, 90.00 |
Refinement procedure
| Resolution | 39.495 - 1.438 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.20320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.801 |
| 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] | 44.500 | 44.500 | 1.460 |
| High resolution limit [Å] | 1.438 | 7.740 | 1.440 |
| Rmerge | 0.113 | 0.055 | 1.698 |
| Rmeas | 0.122 | 0.060 | 1.846 |
| Rpim | 0.046 | 0.023 | 0.713 |
| Total number of observations | 2905 | 18947 | |
| Number of reflections | 64061 | 449 | 2954 |
| <I/σ(I)> | 8 | 29.8 | 0.9 |
| Completeness [%] | 98.7 | 98.9 | 90 |
| Redundancy | 6.9 | 6.5 | 6.4 |
| CC(1/2) | 0.998 | 0.995 | 0.640 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 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 |
