8FOW

Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib

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	53.930, 71.810, 72.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.220 - 1.600
R-factor	0.205
Rwork	0.204
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rwf
RMSD bond length	0.007
RMSD bond angle	1.109
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]	36.220	1.640
High resolution limit [Å]	1.600	1.600
Rmeas	0.066	1.208
Number of reflections	35984	2135
<I/σ(I)>	14.5	1.6
Completeness [%]	98.1	77.6
Redundancy	6.7	6.5
CC(1/2)	0.998	0.706

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