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 |
