6C2D
The crystal structure of 4-cyclohexylbenzoate-bound 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 | 2016-11-29 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.145, 51.438, 79.673 |
Unit cell angles | 90.00, 91.97, 90.00 |
Refinement procedure
Resolution | 39.813 - 1.790 |
R-factor | 0.1473 |
Rwork | 0.145 |
R-free | 0.18610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5kdb |
RMSD bond length | 0.011 |
RMSD bond angle | 1.250 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.25) |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.120 | 1.820 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.145 | 0.833 |
Rmeas | 0.156 | 0.899 |
Rpim | 0.057 | 0.333 |
Total number of observations | 249404 | 10241 |
Number of reflections | 33615 | 1483 |
<I/σ(I)> | 11 | 2 |
Completeness [%] | 98.7 | 76.8 |
Redundancy | 7.4 | 6.9 |
CC(1/2) | 0.996 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 289.15 | PEG 3350, 23 % w/v Bis-Tris, 0.1M, pH 5.25 MgAc, 0.2M |