6GVA

CDK2/cyclin A2 in complex with pyrazolo[4,3-d]pyrimidine inhibitor LGR4455

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	2018-01-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	C 2 2 21
Unit cell lengths	71.015, 112.642, 159.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.150
R-factor	0.1966
Rwork	0.194
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lmk
RMSD bond length	0.013
RMSD bond angle	1.619
Data reduction software	XDS (Version Jun 1, 2017 BUILT=20170720)
Data scaling software	XDS (Version Jun 1, 2017 BUILT=20170720)
Phasing software	MOLREP (Vers 11.4.06; 24.05.2016)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.000	48.000	2.280
High resolution limit [Å]	2.150	6.390	2.150
Rmerge	0.195	0.044	1.456
Rmeas	0.212	0.049	1.664
Total number of observations	217234
Number of reflections	34773	1446	5088
<I/σ(I)>	7.96	29.97	0.86
Completeness [%]	98.3	99.2	90.3
Redundancy	6.247	5.923	4.295
CC(1/2)	0.994	0.999	0.298

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	10% w/v PEG 20000, 20% v/v PEG MME 550, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, and 0.1 M bicine/Trizma base, pH 8.5