5KDB
The crystal structure of 4-isopropylbenzoate-bound CYP199A4
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 | CCD |
Collection date | 2016-04-19 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.313, 51.453, 79.283 |
Unit cell angles | 90.00, 91.88, 90.00 |
Refinement procedure
Resolution | 43.154 - 1.644 |
R-factor | 0.1484 |
Rwork | 0.147 |
R-free | 0.18630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB: 4DO1 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.351 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.21) |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.290 | 44.290 | 1.670 |
High resolution limit [Å] | 1.640 | 9.000 | 1.640 |
Rmerge | 0.122 | 0.032 | 0.810 |
Number of reflections | 43487 | ||
<I/σ(I)> | 10.2 | ||
Completeness [%] | 99.5 | 99.2 | 92.3 |
Redundancy | 7.2 | 6.7 | 6.8 |
CC(1/2) | 0.998 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289.15 | 0.2M Magnesium acetate PEG 3350 - 23% w/v 0.1M Bis-Tris, pH 5.5 |