6OQO
CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-19 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.999 |
Spacegroup name | I 4 |
Unit cell lengths | 103.335, 103.335, 59.851 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 73.069 - 1.977 |
R-factor | 0.2177 |
Rwork | 0.215 |
R-free | 0.26410 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 51.791 | 51.791 | 2.139 |
High resolution limit [Å] | 1.977 | 9.871 | 1.977 |
Rmerge | 0.045 | 0.022 | 2.664 |
Rmeas | 0.047 | 0.023 | 2.770 |
Rpim | 0.013 | 0.006 | 0.755 |
Number of reflections | 17296 | 192 | 173 |
<I/σ(I)> | 25.3 | ||
Completeness [%] | 97.6 | 100 | 100 |
Redundancy | 13.3 | 12.6 | 13.3 |
CC(1/2) | 0.999 | 0.999 | 0.378 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7.5 | 292 | 17 % w/v PEG 3,350, 100 mM HEPES, pH 7.5, 200 mM NaCl, 20 mM L-Glutathione |