7RXO

Crystal structure of CDK2 liganded with compound WN333

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]	100
Detector technology	PIXEL
Collection date	2020-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03319
Spacegroup name	P 21 21 21
Unit cell lengths	53.948, 72.177, 72.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.210 - 1.380
R-factor	0.2205
Rwork	0.220
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kd1
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.930	53.930	1.420
High resolution limit [Å]	1.380	6.170	1.380
Rmerge	0.044	0.028	1.208
Number of reflections	111758	763	4207
<I/σ(I)>	13.6
Completeness [%]	99.7	99.6	97.8
Redundancy	6.3	5.8	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4.5mg/mL of CDK2 protein crystalized in 50mM sodium/potassium phosphate, 50mM Hepes Na, pH 7.5, 7.5%PEG3350, then soak in 1mM WN333 for 48hours at 0.1M Hepes Na, pH7.5, 15%PEG3350