8H6T

Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	101.970, 101.970, 151.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.320 - 3.000
R-factor	0.25409
Rwork	0.249
R-free	0.35788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w98
RMSD bond length	0.008
RMSD bond angle	1.689
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.320	3.107
High resolution limit [Å]	3.000	3.000
Rmerge	0.022	0.303
Rmeas	0.032	0.428
Rpim	0.022	0.303
Number of reflections	16618	1612
<I/σ(I)>	15.77	2.33
Completeness [%]	97.9
Redundancy	2
CC(1/2)	1.000	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2 M sodium citrate pH 6.5, 10% PEG3350