8H6P

Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic 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	101.588, 101.588, 152.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.430 - 2.440
R-factor	0.22207
Rwork	0.221
R-free	0.29240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w98
RMSD bond length	0.008
RMSD bond angle	1.626
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (v1.13-2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.430	2.527
High resolution limit [Å]	2.440	2.440
Rmerge	0.012	0.303
Rmeas	0.017	0.429
Rpim	0.012	0.303
Number of reflections	30394	2967
<I/σ(I)>	19.08	2.34
Completeness [%]	99.8
Redundancy	2
CC(1/2)	1.000	0.832

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