6OOX
The crystal structure of 4-isopropylbenzoate bound to T252A mutant of 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 | 2017-02-25 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.614, 51.248, 78.797 |
| Unit cell angles | 90.00, 93.92, 90.00 |
Refinement procedure
| Resolution | 39.306 - 1.774 |
| R-factor | 0.2699 |
| Rwork | 0.269 |
| R-free | 0.28970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4do1 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.963 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.29) |
| 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] | 42.930 | 42.930 | 1.810 |
| High resolution limit [Å] | 1.770 | 9.040 | 1.770 |
| Rmerge | 0.085 | 0.029 | 0.812 |
| Rmeas | 0.092 | 0.031 | 0.879 |
| Rpim | 0.033 | 0.012 | 0.330 |
| Total number of observations | 226398 | 1622 | 10243 |
| Number of reflections | 30504 | 256 | 1553 |
| <I/σ(I)> | 12.2 | 43.8 | 1.8 |
| Completeness [%] | 99.2 | 99.1 | 89.5 |
| Redundancy | 7.4 | 6.3 | 6.6 |
| CC(1/2) | 0.999 | 0.999 | 0.786 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 289.15 | 0.1 M Bis-Tris, pH 5.25, 23% w/v PEG3350, 0.2 M magnesium acetate tetrahydrate |
