7JXB
The crystal structure of 4-(3'-methoxyphenyl)benzoic acid-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 | 2018-06-27 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.070, 51.390, 79.410 |
| Unit cell angles | 90.00, 92.04, 90.00 |
Refinement procedure
| Resolution | 43.136 - 1.655 |
| R-factor | 0.1352 |
| Rwork | 0.134 |
| R-free | 0.16600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.076 |
| 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 | Outer shell | |
| Low resolution limit [Å] | 43.140 | 1.680 |
| High resolution limit [Å] | 1.655 | 1.660 |
| Rmerge | 0.055 | 0.186 |
| Rmeas | 0.060 | 0.201 |
| Rpim | 0.022 | 0.077 |
| Number of reflections | 39399 | 1875 |
| <I/σ(I)> | 26.3 | |
| Completeness [%] | 99.6 | 97.7 |
| Redundancy | 7.4 | 6.7 |
| CC(1/2) | 0.999 | 0.983 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 287 | 0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350 |
