7I81

Crystal Structure of 22 bound to CK2a

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	58.246, 46.285, 62.817
Unit cell angles	90.00, 111.89, 90.00

Refinement procedure

Resolution	36.250 - 2.330
R-factor	0.22
Rwork	0.215
R-free	0.30400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
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]	36.247	2.047
High resolution limit [Å]	1.921	1.921
Rmerge	0.186	2.898
Rmeas	0.217	3.291
Rpim	0.109	1.526
Total number of observations	62387	3603
Number of reflections	16849	842
<I/σ(I)>	6.6	1.3
Completeness [%]	70.3
Redundancy	3.7	4.3

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