6YTE
CLK1 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 PILATUS3 2M |
| Wavelength(s) | 0.91 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 91.719, 64.269, 73.103 |
| Unit cell angles | 90.00, 117.73, 90.00 |
Refinement procedure
| Resolution | 46.900 - 2.300 |
| R-factor | 0.1841 |
| Rwork | 0.180 |
| R-free | 0.25780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1z57 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.637 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.900 | 46.850 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.131 | 0.107 | 0.383 |
| Rmeas | 0.147 | 0.120 | 0.430 |
| Rpim | 0.066 | 0.054 | 0.192 |
| Total number of observations | 1450 | 8104 | |
| Number of reflections | 16851 | 310 | 1648 |
| <I/σ(I)> | 8 | 13.7 | 3.7 |
| Completeness [%] | 100.0 | 98.4 | 100 |
| Redundancy | 4.8 | 4.7 | 4.9 |
| CC(1/2) | 0.969 | 0.981 | 0.893 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 277 | 26% PEG 6k, 0.1M bicine |
