7S9X

Crystal structure of CDK2 liganded with compound WN378

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 21
Unit cell lengths	53.657, 71.924, 72.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.010 - 1.690
R-factor	0.2312
Rwork	0.230
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dk1
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.120	43.140	1.560
High resolution limit [Å]	1.530	4.150	1.530
Rmerge	0.091	0.051
Rmeas	0.100	0.057
Number of reflections	38877	2235	967
<I/σ(I)>	10.5	66.7	0.1
Completeness [%]	90.3	95.23	45.87
Redundancy	5.1
CC(1/2)	0.996	0.995	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4.5 mg/mL CDK2 crystalized in 50 mM sodium/potassium phosphate, 50 mM HEPES, pH 7.5, 5% v/v PEG3350, soaked overnight in 1 mM WN378 in 50 mM phosphate, 50 mM HEPES Na, 10% v/v PEG3350