6OQL
CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-11 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.999 |
Spacegroup name | I 4 |
Unit cell lengths | 101.668, 101.668, 60.113 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.263 - 2.707 |
R-factor | 0.2062 |
Rwork | 0.204 |
R-free | 0.25290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5l2i |
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] | 71.890 | 71.890 | 2.702 |
High resolution limit [Å] | 2.693 | 12.479 | 2.693 |
Rmerge | 0.065 | 0.023 | 2.213 |
Rmeas | 0.071 | 0.026 | 2.454 |
Rpim | 0.028 | 0.010 | 1.043 |
Total number of observations | 56195 | 557 | 456 |
Number of reflections | 8609 | 96 | 85 |
<I/σ(I)> | 14.7 | 36.6 | 0.7 |
Completeness [%] | 99.9 | 99 | 100 |
Redundancy | 6.5 | 5.8 | 5.4 |
CC(1/2) | 1.000 | 1.000 | 0.525 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 6 | 292 | 13-17% PEG 3350, 80 mM NH4NO3, 100 mM MES pH 6.0 |