6WZP
The crystal structure of 4-vinylbenzoate-bound T252A mutant 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 | 2017-03-15 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.060, 51.050, 78.480 |
| Unit cell angles | 90.00, 92.84, 90.00 |
Refinement procedure
| Resolution | 33.331 - 1.650 |
| R-factor | 0.2037 |
| Rwork | 0.201 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4do1 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.748 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.32) |
| 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] | 39.210 | 39.210 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.188 | 0.123 | 0.438 |
| Rmeas | 0.205 | 0.135 | 0.479 |
| Rpim | 0.081 | 0.053 | 0.188 |
| Total number of observations | 256584 | 1358 | 12027 |
| Number of reflections | 41516 | 227 | 2039 |
| <I/σ(I)> | 7.5 | 10.2 | 3.6 |
| Completeness [%] | 99.0 | 87.7 | 99.2 |
| Redundancy | 6.2 | 6 | 5.9 |
| CC(1/2) | 0.978 | 0.981 | 0.839 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289.15 | 0.2 M magnesium acetate, 23% w/v PEG3350, 0.1 M Bis-Tris, pH 5.5 |
