7CIL
Crystal structure of TTK kinase domain in complex with compound 7
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site | PAL/PLS |
Beamline | 5C (4A) |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-10-31 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9795 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 70.458, 110.175, 113.142 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.950 - 2.300 |
R-factor | 0.2134 |
Rwork | 0.210 |
R-free | 0.24610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6b4w |
RMSD bond length | 0.008 |
RMSD bond angle | 0.983 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 19865 | 132016 |
<I/σ(I)> | 47.265 | |
Completeness [%] | 99.9 | |
Redundancy | 6.6 | |
CC(1/2) | 0.987 | 0.913 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 294.15 | 7-9% PEG 10000, 0.08-0.14 M magnesium acetate, 0.1 M MES pH 6.0 |