7B7S

CDK2/cyclin A2 in complex with 3H-pyrazolo[4,3-f]quinoline-based derivative HSD1368

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	2020-06-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 1 21 1
Unit cell lengths	70.077, 164.700, 73.411
Unit cell angles	90.00, 106.28, 90.00

Refinement procedure

Resolution	47.100 - 2.540
R-factor	0.2482
Rwork	0.246
R-free	0.29060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gva
RMSD bond length	0.011
RMSD bond angle	1.623
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]	47.100	47.100	2.700
High resolution limit [Å]	2.540	7.550	2.540
Rmerge	0.309	0.070	1.429
Rmeas	0.342	0.076	1.599
Total number of observations	241913
Number of reflections	43971	2024	5834
<I/σ(I)>	5.35	21.38	1
Completeness [%]	84.0	97.9	69.2
Redundancy	5.502	6.621	4.762
CC(1/2)	0.968	0.997	0.468

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	80% Morpheus condition 35 containing: 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 and 20% of JCSG+ condition 59 containing: 14.4 % w/v PEG 8,000, 20% v/v Glycerol, 0.16 M calcium acetate, 0.08 M sodium cacodylate pH 6.5