5EMY

Human Pancreatic Alpha-Amylase in complex with the mechanism based inactivator glucosyl epi-cyclophellitol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	52.330, 68.180, 130.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.648 - 1.231
R-factor	0.1201
Rwork	0.119
R-free	0.14210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x9y
RMSD bond length	0.007
RMSD bond angle	1.044
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.650	1.260
High resolution limit [Å]	1.230	1.230
Rmerge	0.050	0.750
Number of reflections	134741
<I/σ(I)>	19.54	2.02
Completeness [%]	99.5	94
Redundancy	5.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100 mM sodium cacodylate, 58% MPD, obtained crystals were soaked in 100mM glucosyl epi-cyclophellitol solution and incubated for up to two weeks to allow complex formation.