6BRC

Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1)

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	2017-08-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	P 1
Unit cell lengths	54.800, 54.861, 56.633
Unit cell angles	72.38, 78.35, 89.74

Refinement procedure

Resolution	19.730 - 2.200
R-factor	0.21585
Rwork	0.213
R-free	0.26522
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uyj
RMSD bond length	0.012
RMSD bond angle	1.555
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.730	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.078	0.326
Rmeas	0.110	0.461
Rpim	0.078	0.326
Number of reflections	28914	2482
<I/σ(I)>	5.8
Completeness [%]	92.8	92
Redundancy	1.8	1.8
CC(1/2)	0.995	0.493

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	26% PEG 3350, 0.2 M Ammonium Sulphate, 0.1M sbg buffer pH 6.0