6YU1
CLK3 bound with beta-carboline KH-CARB13 (Cpd 3)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-22 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 96.269, 131.030, 83.620 |
| Unit cell angles | 90.00, 107.71, 90.00 |
Refinement procedure
| Resolution | 75.130 - 1.900 |
| R-factor | 0.177 |
| Rwork | 0.176 |
| R-free | 0.20290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2eu9 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.874 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 75.130 | 75.130 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.500 | 1.900 |
| Rmerge | 0.073 | 0.041 | 0.402 |
| Rmeas | 0.084 | 0.048 | 0.474 |
| Rpim | 0.040 | 0.023 | 0.245 |
| Total number of observations | 2439 | 14303 | |
| Number of reflections | 76479 | 634 | 4232 |
| <I/σ(I)> | 10.7 | 23.3 | 2.7 |
| Completeness [%] | 98.7 | 97.1 | 91.8 |
| Redundancy | 4 | 3.8 | 3.4 |
| CC(1/2) | 0.997 | 0.997 | 0.838 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 18% PEG 3350, 0,2M Na/K PO4, 10% Ethylene Glycol |
