4EAI

Co-crystal structure of an AMPK core with AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99583
Spacegroup name	P 21 21 2
Unit cell lengths	97.594, 115.334, 48.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.547 - 2.285
R-factor	0.1969
Rwork	0.194
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v8q
RMSD bond length	0.004
RMSD bond angle	0.908
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.340
High resolution limit [Å]	2.285	2.285
Number of reflections	24647
<I/σ(I)>		2.23
Completeness [%]	96.8	91.5
Redundancy		3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.26	298	MES, 16% IPP, 1% 1,4-butanediol, pH 6.26, VAPOR DIFFUSION, HANGING DROP, temperature 298 K