7ZI8
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0602 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) | 0.980112 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 68.618, 68.618, 121.247 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.520 - 1.990 |
R-factor | 0.2044 |
Rwork | 0.201 |
R-free | 0.26340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kcg |
RMSD bond length | 0.008 |
RMSD bond angle | 1.533 |
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] | 48.520 | 48.520 | 2.110 |
High resolution limit [Å] | 1.990 | 5.940 | 1.990 |
Rmerge | 0.118 | 0.051 | 3.387 |
Rmeas | 0.120 | 0.052 | 3.459 |
Total number of observations | 521226 | ||
Number of reflections | 20446 | 897 | 3201 |
<I/σ(I)> | 18.99 | 63.72 | 0.87 |
Completeness [%] | 99.9 | 99.8 | 99.3 |
Redundancy | 25.493 | 21.712 | 24.524 |
CC(1/2) | 0.999 | 0.998 | 0.410 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 285 | 0.9 M Sodium citrate, 60 mM HEPES |