7UDF
The crystal structure of F298V CYP199A4 bound to 4-n-propylbenzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-04-29 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.491, 51.395, 78.779 |
| Unit cell angles | 90.00, 92.62, 90.00 |
Refinement procedure
| Resolution | 39.348 - 1.540 |
| R-factor | 0.1822 |
| Rwork | 0.181 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.170 |
| 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] | 44.440 | 44.440 | 1.570 |
| High resolution limit [Å] | 1.540 | 8.440 | 1.540 |
| Rmerge | 0.074 | 0.013 | 1.280 |
| Rmeas | 0.080 | 0.014 | 1.384 |
| Rpim | 0.030 | 0.005 | 0.520 |
| Total number of observations | 364962 | 2358 | 16977 |
| Number of reflections | 52262 | 346 | 2472 |
| <I/σ(I)> | 11.9 | 62 | 1.2 |
| Completeness [%] | 99.2 | 99.2 | 96.4 |
| Redundancy | 7 | 6.8 | 6.9 |
| CC(1/2) | 1.000 | 1.000 | 0.801 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | For crystallisation, F298V CYP199A4 was concentrated to approx. 30-40 mg mL-1 in 50 mM Tris, pH 7.4. 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. |
