7XYH

Crystal structure of CK2a2 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	2021-07-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 1
Unit cell lengths	46.555, 62.541, 74.065
Unit cell angles	81.42, 75.37, 72.00

Refinement procedure

Resolution	35.720 - 2.040
R-factor	0.2336
Rwork	0.231
R-free	0.28220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tew
RMSD bond length	0.015
RMSD bond angle	1.464
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.470	2.160
High resolution limit [Å]	2.040	2.040
Rmerge	0.144
Number of reflections	47685	7550
<I/σ(I)>	6.79
Completeness [%]	97.1
Redundancy	3.64
CC(1/2)	0.994	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	PEG 10000, Tris-HCl pH 8.0, Sucrose