6YTY
CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-09-06 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 0.9184 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 83.468, 44.949, 106.359 |
Unit cell angles | 90.00, 110.54, 90.00 |
Refinement procedure
Resolution | 53.100 - 1.760 |
R-factor | 0.1881 |
Rwork | 0.186 |
R-free | 0.22350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2eu9 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.692 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 53.100 | 53.100 | 1.800 |
High resolution limit [Å] | 1.760 | 8.980 | 1.760 |
Rmerge | 0.097 | 0.086 | 0.553 |
Rmeas | 0.107 | 0.097 | 0.612 |
Rpim | 0.046 | 0.041 | 0.258 |
Total number of observations | 1623 | 11224 | |
Number of reflections | 36800 | 305 | 2104 |
<I/σ(I)> | 10.7 | 23.6 | 3.1 |
Completeness [%] | 99.9 | 99.6 | 99.8 |
Redundancy | 5.2 | 5.3 | 5.3 |
CC(1/2) | 0.995 | 0.989 | 0.793 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 17% PEG 3350, 0,2M NaBr, 10% Ethylene Glycol, 0.1M bis-tris propane |