8B54

CDK2/cyclin A2 in complex with pyrazolo[4,3-d]pyrimidine inhibitor LGR6768

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	2020-10-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	73.023, 134.978, 163.963
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.560 - 2.600
R-factor	0.2344
Rwork	0.233
R-free	0.28740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gva
RMSD bond length	0.011
RMSD bond angle	1.596
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.760
High resolution limit [Å]	2.600	2.600
Number of reflections	50620	8027
<I/σ(I)>	5.42	1.01
Completeness [%]	99.9
Redundancy	13.6
CC(1/2)	0.988	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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%:0.8 M sodium phosphate monobasic monohydrate, 0.8 M potassium phosphate monobasic, 0.1 M Sodium HEPES, pH7.5