6VJX
The crystal structure of 4-isobutylbenzoic acid-bound CYP199A4
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 | CCD |
| Collection date | 2018-09-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.417, 51.428, 79.415 |
| Unit cell angles | 90.00, 91.87, 90.00 |
Refinement procedure
| Resolution | 43.160 - 1.788 |
| R-factor | 0.1359 |
| Rwork | 0.133 |
| R-free | 0.17880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5kbd |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.073 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.160 | 43.160 | 1.820 |
| High resolution limit [Å] | 1.788 | 9.120 | 1.790 |
| Rmerge | 0.090 | 0.045 | 0.389 |
| Rmeas | 0.097 | 0.049 | 0.421 |
| Rpim | 0.036 | 0.019 | 0.159 |
| Total number of observations | 1706 | 11454 | |
| Number of reflections | 30918 | 264 | 1657 |
| <I/σ(I)> | 12.8 | 32.4 | 3.5 |
| Completeness [%] | 97.5 | 98.9 | 92.5 |
| Redundancy | 7 | 6.5 | 6.9 |
| CC(1/2) | 0.998 | 0.998 | 0.923 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 287.15 | 0.2 M magnesium acetate, 15-30% w/v PEG3350, 0.1 M Bis-Tris, pH 5-5.75 |
