4ZHX

Novel binding site for allosteric activation of AMPK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	75.950, 134.240, 141.480
Unit cell angles	90.00, 93.02, 90.00

Refinement procedure

Resolution	43.780 - 2.990
R-factor	0.2262
Rwork	0.225
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cfe
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS (November 2014)
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (6.3.0)
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.660	48.660	3.080
High resolution limit [Å]	2.990	12.690	2.990
Rmerge	0.107	0.050	0.714
Rpim	0.071	0.033	0.479
Total number of observations	183106	2384	15166
Number of reflections	56598
<I/σ(I)>	8.1	16.7	2.2
Completeness [%]	98.8	95.7	99.4
Redundancy	3.2	3.2	3.2
CC(1/2)	0.976	0.983	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	277	8 % PEG 3350, 0.1 M MgCl2, 1.0 % glucose, 0.001 % cocamidopropyl betaine, 0.1 M imidazole