7RA5

CDK2 IN COMPLEX WITH COMPOUND 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	53.615, 72.272, 70.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.580 - 1.670
R-factor	0.2302
Rwork	0.225
R-free	0.27390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PROPRIETARY MODEL
RMSD bond length	0.010
RMSD bond angle	1.465
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0049)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.580	1.920
High resolution limit [Å]	1.670	1.670
Rmerge	0.102	0.932
Rmeas	0.115	1.049
Number of reflections	31991	123
<I/σ(I)>	11.64	1.56
Completeness [%]	98.1	98.5
Redundancy	4.5	4.6
CC(1/2)	0.998	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	PEG3350, MES pH 7