8FP0

Ternary complex of CDK2 with small molecule ligands TW8672 and Roscovitine

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]	93
Detector technology	PIXEL
Collection date	2022-12-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	53.820, 72.100, 72.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.070 - 1.600
R-factor	0.2127
Rwork	0.211
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rwf
RMSD bond length	0.007
RMSD bond angle	0.942
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE (Jan 10, 2022)
Phasing software	PHENIX (1.20.1-4487)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.070	1.640
High resolution limit [Å]	1.600	1.600
Rmeas	0.045	0.992
Number of reflections	37459	2564
<I/σ(I)>	17.7	1.1
Completeness [%]	98.7	92.1
Redundancy	6.3	3.97
CC(1/2)	1.000	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	10% PEG 3350, 20% ethylene glycol, 50mM HEPES, pH 7.5