8UV0

Discovery of (4-Pyrazolyl)-2-Aminopyrimidines as Potent and Selective Inhibitors of Cyclin-Dependent Kinase 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	53.663, 72.009, 71.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.004 - 1.550
Rwork	0.155
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.863
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.010	1.430
High resolution limit [Å]	1.400	1.400
Rmerge	0.070	1.540
Rpim	0.020	0.430
Number of reflections	55105	2666
<I/σ(I)>	16.2	2.2
Completeness [%]	99.8	99.5
Redundancy	13.4	13.5
CC(1/2)	0.997	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris pH 8.5, 16% PEG 2000 MME, 0.2 M trimethylamine N-oxide