7TP6
The crystal structure of T252E CYP199A4 bound to 4-methylthiobenzoic acid
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 | 2018-07-05 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.130, 51.790, 79.960 |
Unit cell angles | 90.00, 92.27, 90.00 |
Refinement procedure
Resolution | 39.949 - 1.655 |
R-factor | 0.1942 |
Rwork | 0.192 |
R-free | 0.23230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uvb |
RMSD bond length | 0.006 |
RMSD bond angle | 0.825 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.6.3) |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.460 | 43.460 | 1.680 |
High resolution limit [Å] | 1.655 | 9.060 | 1.660 |
Rmerge | 0.167 | 0.082 | 0.930 |
Rmeas | 0.182 | 0.090 | 1.034 |
Rpim | 0.071 | 0.036 | 0.440 |
Total number of observations | 1578 | 9012 | |
Number of reflections | 38747 | 262 | 1774 |
<I/σ(I)> | 7.4 | 17.4 | 1.6 |
Completeness [%] | 96.3 | 97.3 | 90.4 |
Redundancy | 6.1 | 6 | 5.1 |
CC(1/2) | 0.991 | 0.992 | 0.618 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350 |