6YTD
CLK1 V324A 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 | 2018-03-28 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.91 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 80.917, 64.702, 89.344 |
| Unit cell angles | 90.00, 114.74, 90.00 |
Refinement procedure
| Resolution | 45.810 - 2.000 |
| R-factor | 0.1818 |
| Rwork | 0.179 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1z57 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.584 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.560 | 48.560 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.097 | 0.078 | 0.618 |
| Rmeas | 0.106 | 0.086 | 0.675 |
| Rpim | 0.043 | 0.035 | 0.268 |
| Total number of observations | 165050 | 1994 | 12594 |
| Number of reflections | 27570 | 339 | 2045 |
| <I/σ(I)> | 10.2 | 23.3 | 2.8 |
| Completeness [%] | 97.1 | 98.9 | 98 |
| Redundancy | 6 | 5.9 | 6.2 |
| CC(1/2) | 0.996 | 0.991 | 0.851 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 17% PEG 3350, 0,2M Na malonate |
