7S4T

Crystal structure of CDK2 liganded with compound EF2252

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2019-06-26
Detector	RIGAKU SATURN 944+
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	51.047, 71.515, 72.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.550 - 1.910
R-factor	0.1765
Rwork	0.174
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kd1
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.940
High resolution limit [Å]	1.910	5.180	1.910
Rmerge	0.049	0.035	0.150
Rmeas	0.053	0.038	0.165
Rpim	0.020	0.015	0.068
Total number of observations	148683
Number of reflections	21269	1172	1036
<I/σ(I)>	15.3
Completeness [%]	100.0	99.8	100
Redundancy	7	6.5	5.7
CC(1/2)		0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4.5mg/mL CDK2,1mM EF2252 soaking 48hours at 0.1M Hepes Na, pH7.5, 10%(v/v)PEG3350