7S7A

Crystal structure of CDK2 liganded with compound EF3019

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	93
Detector technology	PIXEL
Collection date	2020-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	53.920, 72.170, 72.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.770 - 1.700
R-factor	0.2075
Rwork	0.206
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kd1
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.770	27.710	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmeas	0.045	0.025	0.818
Number of reflections	31791	409	2299
<I/σ(I)>	21.14
Completeness [%]	99.7
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4.5mg/mL CDK2 protein crystalized under 25mM Na/K phosphate, 25mM Hepes Na, pH 7.5, 5% v/v PEG3350 was soaked overnight with 5mM EF3109 in 50mM Hepes Na, pH 7.5, 10% v/v PEG3350