7TNU
The crystal structure of F298V CYP199A4 bound to 4-cyclohexylbenzoic 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 | 44.656, 51.297, 78.532 |
| Unit cell angles | 90.00, 92.61, 90.00 |
Refinement procedure
| Resolution | 39.562 - 1.584 |
| R-factor | 0.1811 |
| Rwork | 0.180 |
| R-free | 0.21130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.705 |
| 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] | 44.610 | 44.610 | 1.610 |
| High resolution limit [Å] | 1.580 | 8.530 | 1.580 |
| Rmerge | 0.106 | 0.028 | 1.395 |
| Rmeas | 0.115 | 0.030 | 1.527 |
| Rpim | 0.044 | 0.011 | 0.607 |
| Total number of observations | 319434 | 2268 | 9604 |
| Number of reflections | 47014 | 335 | 1695 |
| <I/σ(I)> | 8.6 | 35.7 | 0.8 |
| Completeness [%] | 97.1 | 99.3 | 68.6 |
| Redundancy | 6.8 | 6.8 | 5.7 |
| CC(1/2) | 0.998 | 0.999 | 0.506 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350 |
