7ZI5
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 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 | 2020-02-08 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.991869 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 68.755, 68.755, 123.088 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.620 - 2.000 |
R-factor | 0.1952 |
Rwork | 0.193 |
R-free | 0.22760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kcg |
RMSD bond length | 0.009 |
RMSD bond angle | 1.575 |
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] | 48.620 | 48.620 | 2.120 |
High resolution limit [Å] | 2.000 | 5.960 | 2.000 |
Rmerge | 0.119 | 0.069 | 1.657 |
Rmeas | 0.121 | 0.070 | 1.690 |
Total number of observations | 515360 | ||
Number of reflections | 20613 | 902 | 3180 |
<I/σ(I)> | 14.83 | 39.65 | 1.31 |
Completeness [%] | 99.4 | 99.1 | 96.7 |
Redundancy | 25.002 | 23.164 | 25.528 |
CC(1/2) | 0.998 | 0.998 | 0.777 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 285 | 1 M Sodium citrate, 67 mM HEPES |