7UDQ
Crystal structure of COQ8A-CA157 inhibitor complex in space group P1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-12-12 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033149 |
Spacegroup name | P 1 |
Unit cell lengths | 48.273, 54.859, 80.012 |
Unit cell angles | 109.79, 94.62, 92.11 |
Refinement procedure
Resolution | 38.720 - 1.900 |
R-factor | 0.1935 |
Rwork | 0.192 |
R-free | 0.23870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5i35 |
Data reduction software | XDS (20210205) |
Data scaling software | autoPROC (1.0.5 (20210224)) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.720 | 38.720 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.063 | 0.044 | 1.236 |
Rmeas | 0.074 | 0.052 | 1.445 |
Total number of observations | 211758 | ||
Number of reflections | 58799 | 666 | 4301 |
<I/σ(I)> | 9.45 | 24.36 | 1.11 |
Completeness [%] | 97.0 | 97.2 | 96.1 |
Redundancy | 3.601 | 3.65 | 3.717 |
CC(1/2) | 0.997 | 0.996 | 0.473 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | Crystals were grown in a MRC SD2 plate set by a STP Labtech Mosquito. Protein at 17.89 mg/ml (390 uM) was incubated with 500 uM CA157 for 30 min at ambient temperature prior to setup. The drop producing this data set was 200 nL protein-CA157 solution was mixed with 300 nL of 0.6 M sodium succinate, pH 7 |