6CQH
Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-12 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.968620 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 92.492, 96.560, 193.395 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.670 - 2.150 |
R-factor | 0.2026 |
Rwork | 0.201 |
R-free | 0.23885 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3op5 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.307 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.670 | 2.190 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.181 | 1.020 |
Rmeas | 0.223 | 1.262 |
Rpim | 0.128 | 0.732 |
Number of reflections | 94709 | 4626 |
<I/σ(I)> | 6.5 | 1.4 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 5.3 | 5.3 |
CC(1/2) | 0.990 | 0.634 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 25% PEG3350, 300 mM LiSO4, 0.1M SBG, pH 6.0, 30% glycerol |