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