7I87

Crystal Structure of 44 bound to CK2a

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9760
Spacegroup name	P 1 21 1
Unit cell lengths	58.310, 46.280, 63.030
Unit cell angles	90.00, 111.69, 90.00

Refinement procedure

Resolution	21.520 - 1.470
R-factor	0.182
Rwork	0.181
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.960
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]	58.570	1.540
High resolution limit [Å]	1.470	1.470
Rmerge	0.105	2.155
Rmeas	0.113	2.309
Rpim	0.041	0.823
Total number of observations	398166	57477
Number of reflections	52523	7494
<I/σ(I)>	9.4	1.1
Completeness [%]	97.4
Redundancy	7.6	7.7
CC(1/2)	0.998	0.420

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