7X4H

Crystal structure of CK2a1 complexed with AG1112

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.90
Spacegroup name	P 21 21 21
Unit cell lengths	48.025, 79.377, 82.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.470 - 1.770
R-factor	0.1711
Rwork	0.169
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.008
RMSD bond angle	1.052
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.143
Number of reflections	31204	1537
<I/σ(I)>	30.7
Completeness [%]	99.9
Redundancy	6
CC(1/2)	0.980	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	ethylene glycol