7JW5
Crystal structure of WT-CYP199A4 in complex with 4-phenylbenzoic acid
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 | 2019-03-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.513, 51.486, 78.725 |
| Unit cell angles | 90.00, 92.14, 90.00 |
Refinement procedure
| Resolution | 44.482 - 1.526 |
| R-factor | 0.167 |
| Rwork | 0.166 |
| R-free | 0.19840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.084 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.482 | 44.480 | 1.550 |
| High resolution limit [Å] | 1.526 | 8.350 | 1.530 |
| Rmerge | 0.108 | 0.033 | 1.466 |
| Rmeas | 0.117 | 0.036 | 1.616 |
| Rpim | 0.045 | 0.014 | 0.669 |
| Total number of observations | 2306 | 12981 | |
| Number of reflections | 53158 | 366 | 2365 |
| <I/σ(I)> | 8.9 | 35.2 | 0.8 |
| Completeness [%] | 97.7 | 99.2 | 87.8 |
| Redundancy | 6.7 | 6.3 | 5.5 |
| CC(1/2) | 0.998 | 0.999 | 0.432 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289 | 0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32 % w/v PEG3350 |
