7ACK

CDK2/cyclin A2 in complex with an imidazo[1,2-c]pyrimidin-5-one inhibitor

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	2018-05-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	71.305, 163.451, 73.190
Unit cell angles	90.00, 106.18, 90.00

Refinement procedure

Resolution	47.160 - 1.800
R-factor	0.1974
Rwork	0.197
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lmk
RMSD bond length	0.012
RMSD bond angle	1.513
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.162	47.162	1.910
High resolution limit [Å]	1.800	5.360	1.800
Rmerge	0.095	0.024	2.125
Rmeas	0.111	0.027	2.462
Total number of observations	563689
Number of reflections	146615	5662	23428
<I/σ(I)>	9.7	41.92	0.6
Completeness [%]	98.5	98.8	97.7
Redundancy	3.845	3.811	3.879
CC(1/2)	0.998	0.999	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	10% w/v PEG 8000, 20% v/v ethylene glycol, 0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate, and 0.1 M MOPS/HEPES-Na, pH 7.5