7SA0

Crystal structure of CDK2 liganded with compound EF4195

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 EIGER2 X 16M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 21
Unit cell lengths	54.034, 72.156, 72.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.150 - 1.590
R-factor	0.1955
Rwork	0.195
R-free	0.21860
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_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.010	54.050	1.360
High resolution limit [Å]	1.330	3.620	1.330
Rmeas	0.072
Number of reflections	51270	3477	211
<I/σ(I)>	11.2	49.5	0.1
Completeness [%]	79.9	99.46	6.53
Redundancy	5.4
CC(1/2)		0.997	0.326

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4.5mg/mL CDK2 crystalized in 50mM Na/KPO4, pH6.9, 50mM Hepes Na, pH7.5, 5% v/v PEG3350 were soaked overnight with 2.5mM EF4195 in 50mM Hepes Na, pH7.5, 10% v/v PEG3350