6I5K
Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-26 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.089, 117.790, 92.420 |
Unit cell angles | 90.00, 99.08, 90.00 |
Refinement procedure
Resolution | 58.900 - 2.300 |
R-factor | 0.19662 |
Rwork | 0.195 |
R-free | 0.22405 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6g33 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.450 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.900 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.110 | 0.794 |
Number of reflections | 52468 | 7690 |
<I/σ(I)> | 9.5 | 2 |
Completeness [%] | 98.0 | 98.9 |
Redundancy | 4.8 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 24-28% 1,2-propanediol, 5% glycerol, 0.1M sodium/potassium phosphate |