6YTW
CLK3 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 | 2017-10-18 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 96.057, 131.599, 83.598 |
| Unit cell angles | 90.00, 107.98, 90.00 |
Refinement procedure
| Resolution | 50.690 - 2.000 |
| R-factor | 0.186 |
| Rwork | 0.184 |
| R-free | 0.22690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2eu9 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.716 |
| 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] | 50.690 | 50.690 | 2.050 |
| High resolution limit [Å] | 2.000 | 9.380 | 2.000 |
| Rmerge | 0.104 | 0.048 | 0.653 |
| Rmeas | 0.114 | 0.053 | 0.708 |
| Rpim | 0.045 | 0.021 | 0.271 |
| Total number of observations | 4096 | 29898 | |
| Number of reflections | 66435 | 675 | 4475 |
| <I/σ(I)> | 11.1 | 30.3 | 2.8 |
| Completeness [%] | 99.8 | 99.5 | 100 |
| Redundancy | 6.3 | 6.1 | 6.7 |
| CC(1/2) | 0.998 | 0.997 | 0.839 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 21% PEG 3350, 0,2M Na/K PO4, 10% Ethylene Glycol |
