5MOD

Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	64.443, 68.708, 333.943
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.660 - 2.080
R-factor	0.2066
Rwork	0.206
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.940
Data reduction software	XDS (VERSION November 3)
Data scaling software	Aimless (0.5.4)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.660	2.084
High resolution limit [Å]	2.077	2.077
Rmerge	0.088	0.552
Rmeas	0.104
Rpim	0.041
Total number of observations	293555
Number of reflections	45385
<I/σ(I)>	13.2	2.3
Completeness [%]	100.0	100
Redundancy	6.5	6.3
CC(1/2)	0.996	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate