6U3K
The crystal structure of 4-(pyridin-2-yl)benzoate-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 | 2018-06-27 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.270, 51.240, 79.160 |
Unit cell angles | 90.00, 92.35, 90.00 |
Refinement procedure
Resolution | 44.233 - 1.800 |
R-factor | 0.199 |
Rwork | 0.197 |
R-free | 0.23950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uvb |
RMSD bond length | 0.005 |
RMSD bond angle | 0.775 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.6.3) |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.233 | 44.230 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.492 | 0.233 | 2.807 |
Rmeas | 0.530 | 0.259 | 3.015 |
Rpim | 0.196 | 0.109 | 1.099 |
Total number of observations | 1480 | 13831 | |
Number of reflections | 32441 | 287 | 1900 |
<I/σ(I)> | 3 | 5.8 | 0.9 |
Completeness [%] | 98.3 | 98.5 | 97.1 |
Redundancy | 7.2 | 5.2 | 7.3 |
CC(1/2) | 0.934 | 0.882 | 0.446 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289 | 0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75),20-32% w/v PEG3350 |