9IC2

Structure of AMPK-alpha2-kinase domain bound to BAY-3827

This is a non-PDB format compatible entry.

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	2023-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.6199
Spacegroup name	P 21 21 2
Unit cell lengths	59.176, 117.778, 38.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.890 - 2.500
R-factor	0.1994
Rwork	0.198
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.476
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.890	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.074
Rmeas	0.081
Number of reflections	10021	890
<I/σ(I)>	15.7
Completeness [%]	99.9
Redundancy	6.5
CC(1/2)	0.997	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	0.1M Ammonium sulfate, 0.3 Sodium formate, 0.1M Sodium cacodylate pH 6.5, 3% Gamma-PGA, 3% PEG 20000