5VT1

Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor

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	2017-01-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9763
Spacegroup name	P 61
Unit cell lengths	100.454, 100.454, 69.674
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.960 - 1.900
R-factor	0.162
Rwork	0.161
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zv2
RMSD bond length	0.010
RMSD bond angle	1.030
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]	19.960	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.140	0.575
Rpim	0.066	0.275
Number of reflections	31197	2111
<I/σ(I)>	7.3
Completeness [%]	98.7	99.7
Redundancy	5.1	5.2
CC(1/2)	0.988	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	24% PEG 8000, 0.1M magnesium acetate, 0.1M CHC buffer (citric acid, ches, hepes).