8E5J
The crystal structure of 4-n-butylbenzoic 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 | 2018-06-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.010, 51.540, 79.310 |
| Unit cell angles | 90.00, 91.87, 90.00 |
Refinement procedure
| Resolution | 43.209 - 2.300 |
| R-factor | 0.1694 |
| Rwork | 0.167 |
| R-free | 0.22180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.687 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.210 | 43.210 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.254 | 0.080 | 1.001 |
| Rmeas | 0.276 | 0.088 | 1.083 |
| Rpim | 0.105 | 0.035 | 0.411 |
| Total number of observations | 109842 | 1734 | 10811 |
| Number of reflections | 16355 | 304 | 1595 |
| <I/σ(I)> | 7.2 | 17.6 | 2.5 |
| Completeness [%] | 99.9 | 99.3 | 99.9 |
| Redundancy | 6.7 | 5.7 | 6.8 |
| CC(1/2) | 0.986 | 0.991 | 0.745 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 287.15 | 0.2 M magnesium acetate, 15-30% w/v PEG3350, 0.1 M Bis-Tris, pH 5-5.75 |
