7TZN
The crystal structure of WT CYP199A4 bound to 4-fluorobenzoic 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 | 44.228, 51.338, 78.737 |
| Unit cell angles | 90.00, 92.15, 90.00 |
Refinement procedure
| Resolution | 42.995 - 1.839 |
| R-factor | 0.1995 |
| Rwork | 0.198 |
| R-free | 0.22460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.667 |
| 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] | 43.000 | 43.000 | 1.880 |
| High resolution limit [Å] | 1.839 | 9.010 | 1.840 |
| Rmerge | 0.171 | 0.048 | 1.945 |
| Rmeas | 0.186 | 0.053 | 2.120 |
| Rpim | 0.071 | 0.021 | 0.831 |
| Total number of observations | 1742 | 10654 | |
| Number of reflections | 30372 | 278 | 1701 |
| <I/σ(I)> | 7.6 | 27.5 | 1.1 |
| Completeness [%] | 98.4 | 97.5 | 90.5 |
| Redundancy | 6.7 | 6.3 | 6.3 |
| CC(1/2) | 0.994 | 0.997 | 0.507 |
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. |
