6I5L
Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (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 | 57.129, 117.550, 92.270 |
| Unit cell angles | 90.00, 99.10, 90.00 |
Refinement procedure
| Resolution | 91.110 - 2.550 |
| R-factor | 0.19491 |
| Rwork | 0.193 |
| R-free | 0.22146 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6g33 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.394 |
| 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] | 91.110 | 2.690 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.136 | 0.757 |
| Number of reflections | 38161 | 5371 |
| <I/σ(I)> | 8.8 | 2 |
| Completeness [%] | 97.3 | 94.3 |
| Redundancy | 5.4 | 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 |
