7KCS
The crystal structure of 4-vinylbenzoate-bound wild-type 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) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.312, 51.387, 79.008 |
Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
Resolution | 39.476 - 1.773 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.23720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4do1 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.852 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.25) |
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] | 43.070 | 43.070 | 1.810 |
High resolution limit [Å] | 1.770 | 9.040 | 1.770 |
Rmerge | 0.120 | 0.040 | 0.830 |
Rmeas | 0.129 | 0.044 | 0.897 |
Rpim | 0.048 | 0.017 | 0.335 |
Total number of observations | 251037 | 1856 | 12201 |
Number of reflections | 34471 | 286 | 1795 |
<I/σ(I)> | 10.4 | 34.3 | 1.8 |
Completeness [%] | 99.4 | 99 | 93 |
Redundancy | 7.3 | 6.5 | 6.8 |
CC(1/2) | 0.997 | 0.996 | 0.759 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 289.15 | 1 mM substrate, 0.2 M magnesium acetate tetrahydrate, 20-23% w/v PEG3350, 0.1 M Bis-Tris, pH 5.25, 500 uL reservoir, crystals grew in 2 weeks |