9DOE
The high-resolution crystal structure of WT CYP199A4 bound to 4-methoxybenzoic acid at 100 K
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 | 2021-07-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.465, 51.387, 79.052 |
| Unit cell angles | 90.00, 92.34, 90.00 |
Refinement procedure
| Resolution | 43.074 - 1.265 |
| R-factor | 0.1594 |
| Rwork | 0.159 |
| R-free | 0.17660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.862 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.430 | 1.290 |
| High resolution limit [Å] | 1.260 | 1.260 |
| Rmerge | 0.099 | 1.046 |
| Rmeas | 0.108 | 1.141 |
| Rpim | 0.042 | 0.447 |
| Total number of observations | 627512 | 23852 |
| Number of reflections | 94087 | 3840 |
| <I/σ(I)> | 8.9 | 1.2 |
| Completeness [%] | 98.7 | |
| Redundancy | 6.7 | 6.2 |
| CC(1/2) | 0.998 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350 |
