7I8N

Crystal Structure of 12 bound to CK2a

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9159
Spacegroup name	P 1 21 1
Unit cell lengths	58.624, 46.319, 62.655
Unit cell angles	90.00, 112.82, 90.00

Refinement procedure

Resolution	54.040 - 1.280
R-factor	0.226
Rwork	0.225
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.040	1.350
High resolution limit [Å]	1.280	1.280
Rmerge	0.085	1.226
Rmeas	0.097	1.441
Rpim	0.045	0.741
Total number of observations	331239	41460
Number of reflections	76942	11451
<I/σ(I)>	7.7	0.8
Completeness [%]	97.1
Redundancy	4.3	3.6
CC(1/2)	0.996	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	112.5 mM MES pH 6.5, 35% glycerol ethoxylate and 180 mM ammonium acetate