7TND
The crystal structure of CYP199A4 bound to 4-phenoxybenzoic 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 | PIXEL |
| Collection date | 2021-03-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.074, 51.279, 78.953 |
| Unit cell angles | 90.00, 92.19, 90.00 |
Refinement procedure
| Resolution | 39.448 - 1.825 |
| R-factor | 0.2051 |
| Rwork | 0.203 |
| R-free | 0.24470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.502 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.040 | 44.040 | 1.850 |
| High resolution limit [Å] | 1.820 | 9.080 | 1.820 |
| Rmerge | 0.339 | 0.069 | 2.250 |
| Rmeas | 0.368 | 0.075 | 2.482 |
| Rpim | 0.141 | 0.029 | 1.020 |
| Total number of observations | 211509 | 1717 | 8005 |
| Number of reflections | 31477 | 277 | 1451 |
| <I/σ(I)> | 4.5 | 18.9 | 0.6 |
| Completeness [%] | 98.4 | 97.8 | 77.6 |
| Redundancy | 6.7 | 6.2 | 5.5 |
| CC(1/2) | 0.979 | 0.992 | 0.266 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350 |
