6BTW
Crystal Structure of the Human vaccinia-related kinase bound to a phenyl-pteridinone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-06-28 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979180 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 92.576, 97.562, 193.284 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.890 - 1.900 |
R-factor | 0.18357 |
Rwork | 0.182 |
R-free | 0.21470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3op5 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.442 |
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] | 19.890 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.138 | 1.512 |
Rmeas | 0.166 | 1.798 |
Rpim | 0.092 | 0.966 |
Number of reflections | 137864 | |
<I/σ(I)> | 10.7 | 1.9 |
Completeness [%] | 99.8 | 99.7 |
Redundancy | 6 | 6.2 |
CC(1/2) | 0.996 | 0.698 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 22% PEG3350, 0.02M Lithium Sulfate, 0.1M Buffer system SBG pH 7.0 |