7I8B

Crystal Structure of 54b 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	2019-04-08
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9159
Spacegroup name	P 1 21 1
Unit cell lengths	57.962, 45.805, 62.642
Unit cell angles	90.00, 111.39, 90.00

Refinement procedure

Resolution	58.330 - 1.730
R-factor	0.191
Rwork	0.190
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.980
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]	58.330	1.820
High resolution limit [Å]	1.730	1.730
Rmerge	0.082	1.711
Rmeas	0.093	1.923
Rpim	0.043	0.869
Total number of observations	144786	21498
Number of reflections	31685	4544
<I/σ(I)>	10.2	0.8
Completeness [%]	97.9
Redundancy	4.6	4.7
CC(1/2)	0.999	0.403

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