7QHL

Crystal structure of Cyclin-dependent kinase 2/cyclin A in complex with 3,5,7-Substituted pyrazolo[4,3-d]pyrimidine inhibitor 24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	69.890, 163.900, 73.170
Unit cell angles	90.00, 106.61, 90.00

Refinement procedure

Resolution	46.960 - 1.700
R-factor	0.2004
Rwork	0.200
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7b7s
RMSD bond length	0.017
RMSD bond angle	1.571
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.960	46.960	1.800
High resolution limit [Å]	1.700	5.070	1.700
Rmerge	0.172	0.040	1.974
Rmeas	0.185	0.043	2.136
Total number of observations	1183665
Number of reflections	168531	6452	26606
<I/σ(I)>	10.77	43.49	0.97
Completeness [%]	97.3	97.3	95.3
Redundancy	7.023	6.772	6.778
CC(1/2)	0.998	0.999	0.482

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291.15	70%: 10% w/v PEG 4,000, 20% v/v glycerol, 0.03 M NaNO3, 0.03 M Na2HPO4, 0.03 M (NH4)2SO4, 0.1 M Tris/Bicine pH 8.5 30%:20% w/v PEG 6000, 0.1 M Bicine, pH 9