6C3J
The crystal structure of 4-(thiophen-3-yl)benzoate-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 | 2017-03-31 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.283, 51.580, 79.450 |
| Unit cell angles | 90.00, 92.02, 90.00 |
Refinement procedure
| Resolution | 33.587 - 1.660 |
| R-factor | 0.1603 |
| Rwork | 0.158 |
| R-free | 0.19530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.100 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.260 | 44.260 | 1.690 |
| High resolution limit [Å] | 1.660 | 9.080 | 1.660 |
| Rmerge | 0.100 | 0.030 | 0.786 |
| Rmeas | 0.108 | 0.032 | 0.845 |
| Rpim | 0.039 | 0.012 | 0.306 |
| Total number of observations | 315104 | ||
| Number of reflections | 41408 | 277 | 1674 |
| <I/σ(I)> | 11.8 | ||
| Completeness [%] | 97.1 | 97.6 | 80.6 |
| Redundancy | 7.6 | 6.4 | 7.5 |
| CC(1/2) | 0.999 | 0.999 | 0.802 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289.15 | 0.2M MgAc 0.1M Bis-Tris, pH 5.5 23 % w/v PEG-3350 |
