7ZI9
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0624 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-09-23 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.980111 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 69.051, 69.051, 121.638 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.830 - 1.800 |
R-factor | 0.186 |
Rwork | 0.184 |
R-free | 0.22050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kcg |
RMSD bond length | 0.010 |
RMSD bond angle | 1.657 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.830 | 48.830 | 1.910 |
High resolution limit [Å] | 1.800 | 5.360 | 1.800 |
Rmerge | 0.166 | 0.064 | 2.368 |
Rmeas | 0.169 | 0.066 | 2.424 |
Total number of observations | 705343 | ||
Number of reflections | 28088 | 1206 | 4364 |
<I/σ(I)> | 17.62 | 52.17 | 1.12 |
Completeness [%] | 99.6 | 99.8 | 97.6 |
Redundancy | 25.112 | 21.623 | 21.657 |
CC(1/2) | 0.999 | 1.000 | 0.604 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 285 | 1 M Sodium citrate, 67 mM HEPES |