7Q2A
Crystal structure of AphC in complex with 4-ethylcatechol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-08-05 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.18083 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.580, 119.351, 84.528 |
Unit cell angles | 90.00, 114.56, 90.00 |
Refinement procedure
Resolution | 47.190 - 1.600 |
R-factor | 0.1802 |
Rwork | 0.179 |
R-free | 0.20860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lm4 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.649 |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.190 | 1.740 |
High resolution limit [Å] | 1.588 | 1.588 |
Rmerge | 0.046 | 0.975 |
Rpim | 0.029 | 0.615 |
Number of reflections | 137616 | 6882 |
<I/σ(I)> | 12.4 | 1.3 |
Completeness [%] | 94.0 | 60.3 |
Redundancy | 3.3 | 3.5 |
CC(1/2) | 0.999 | 0.489 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 40% PEG 300, 0.2 M calcium acetate, 0.1 M sodium cacodylate pH 6.5 |