6C3H
The crystal structure of 4-n-heptylbenzoate-bound CYP199A4
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 | 2016-04-19 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.539, 51.392, 78.538 |
| Unit cell angles | 90.00, 92.65, 90.00 |
Refinement procedure
| Resolution | 44.491 - 1.705 |
| R-factor | 0.1756 |
| Rwork | 0.174 |
| R-free | 0.21110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5kdb |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.336 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.491 | 1.751 |
| High resolution limit [Å] | 1.705 | 1.705 |
| Rmerge | 0.142 | 0.777 |
| Rpim | 0.082 | 0.482 |
| Number of reflections | 38417 | |
| <I/σ(I)> | 19.7 | |
| Completeness [%] | 99.4 | |
| Redundancy | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289.15 | McAc, 0.2M Bis-Tris, 0.1M, pH 5.5 PEG-3350, 26 % w/v |
