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