7N60
The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant
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 | 2016-04-19 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.291, 51.220, 79.181 |
| Unit cell angles | 90.00, 92.14, 90.00 |
Refinement procedure
| Resolution | 42.998 - 1.892 |
| R-factor | 0.181 |
| Rwork | 0.174 |
| R-free | 0.26430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4do1 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.000 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | PHASER (2.6.1) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.000 | 43.000 | 1.930 |
| High resolution limit [Å] | 1.890 | 9.040 | 1.890 |
| Rmerge | 0.304 | 0.073 | 1.246 |
| Rmeas | 0.331 | ||
| Rpim | 0.130 | ||
| Total number of observations | 160287 | ||
| Number of reflections | 25827 | 271 | 1125 |
| <I/σ(I)> | 5.7 | ||
| Completeness [%] | 96.1 | 99.4 | 66.1 |
| Redundancy | 6.2 | 6.1 | 4.8 |
| CC(1/2) | 0.975 | 0.996 | 0.454 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 289 | 0.1 M Bis-Tris, pH 5.25, 22% PEG3350, 0.2 M magnesium acetate |
