6RAA
CLK1 Kinase domain with bound imidazopyridin inhibitor TP003
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 91.010, 64.102, 72.383 |
| Unit cell angles | 90.00, 117.64, 90.00 |
Refinement procedure
| Resolution | 46.580 - 2.100 |
| R-factor | 0.1899 |
| Rwork | 0.188 |
| R-free | 0.23300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1z57 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.480 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.580 | 46.580 | 2.160 |
| High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
| Rmerge | 0.141 | 0.108 | 0.646 |
| Rmeas | 0.158 | 0.122 | 0.723 |
| Rpim | 0.070 | 0.056 | 0.317 |
| Total number of observations | 101234 | 1404 | 8533 |
| Number of reflections | 21487 | 303 | 1778 |
| <I/σ(I)> | 5.8 | 13.6 | 1.8 |
| Completeness [%] | 99.2 | 99.3 | 99.9 |
| Redundancy | 4.7 | 4.6 | 4.8 |
| CC(1/2) | 0.988 | 0.983 | 0.805 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.1 M Bicine, 14% PEG 6000 |
