8G36
Crystal structure of F182L-CYP199A4 in complex with terephthalic 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 | 2022-07-29 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.317, 51.413, 78.909 |
Unit cell angles | 90.00, 92.47, 90.00 |
Refinement procedure
Resolution | 44.280 - 2.100 |
R-factor | 0.204 |
Rwork | 0.199 |
R-free | 0.25260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uvb |
RMSD bond length | 0.003 |
RMSD bond angle | 0.555 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.280 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.417 | 1.915 |
Rmeas | 0.452 | 2.076 |
Rpim | 0.172 | 0.792 |
Total number of observations | 142133 | 10500 |
Number of reflections | 20827 | 1594 |
<I/σ(I)> | 3.4 | 0.9 |
Completeness [%] | 99.3 | |
Redundancy | 6.8 | 6.6 |
CC(1/2) | 0.967 | 0.409 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Magnesium Acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32 % w/v polyethylene glycol (PEG) 3350 |