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 |