7S84

Crystal structure of CDK2 liganded with compound TW8972

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	2019-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	54.190, 71.550, 72.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.200 - 2.000
R-factor	0.2003
Rwork	0.197
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dk1
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmeas	0.119	0.043	0.751
Number of reflections	19447	253	1390
<I/σ(I)>	9.77		2.07
Completeness [%]	99.5	98.1	99.2
Redundancy	6.2
CC(1/2)		0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4.5mg/mL CDK2 crystalized in 50mM Na/K phosphate, 50mM Hepes Na, pH7.5 5% v/v PEG3350, soaked for overnight in 5mM TW8972 in 0.1M HEPES Na pH7.5 10% v/v PEG3350