7S85

Crystal structure of CDK2 liganded with compound WN316

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	170
Detector technology	CCD
Collection date	2019-12-27
Detector	RIGAKU SATURN 944+
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	53.867, 70.509, 72.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.820 - 1.980
R-factor	0.208
Rwork	0.203
R-free	0.25160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kd1
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.060	0.037	0.337
Rmeas	0.065	0.040	0.371
Rpim	0.024	0.016	0.150
Total number of observations	136741
Number of reflections	19462	1099	914
<I/σ(I)>	11.3
Completeness [%]	98.1	99.5	92.2
Redundancy	7	6.4	5.4
CC(1/2)		0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4.5 mg/mL CDK2 protein crystalized in 50 mM sodium/potassium phosphate, 50 mM HEPES, pH 7.5, 5% v/v PEG3350, soaked overnight in 5 mM WN316 in 50 mM HEPES Na, 10% v/v PEG3350