7I85

Crystal Structure of 49 bound to CK2a

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	58.537, 46.063, 64.013
Unit cell angles	90.00, 111.69, 90.00

Refinement procedure

Resolution	59.480 - 1.440
R-factor	0.197
Rwork	0.195
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.970
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]	59.480	1.520
High resolution limit [Å]	1.440	1.440
Rmerge	0.149	6.430
Rmeas	0.161	6.987
Rpim	0.061	2.679
Total number of observations	389644	57968
Number of reflections	55785	8299
<I/σ(I)>	7.7	0.6
Completeness [%]	97.2
Redundancy	7	7
CC(1/2)	0.996	0.425

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