6OQI

CDK2 in complex with Cpd14 (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	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.999
Spacegroup name	P 21 21 21
Unit cell lengths	53.460, 72.090, 71.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.941 - 2.000
R-factor	0.1998
Rwork	0.198
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aqa
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.941	42.941	1.865
High resolution limit [Å]	1.858	8.603	1.858
Rmerge	0.120	0.031	4.245
Rmeas	0.125	0.032	4.424
Rpim	0.035	0.009	1.233
Total number of observations	305459	3217	3048
Number of reflections	23997	296	240
<I/σ(I)>	13.4	44.1	0.7
Completeness [%]	100.0	99.7	99.2
Redundancy	12.7	10.9	12.7
CC(1/2)	0.999	0.999	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	292	10-12% PEG 4K, 50 mM Hepes pH7.5, 50 mM Ammonia Acetate