5E0F

Human pancreatic alpha-amylase in complex with mini-montbretin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.283574
Spacegroup name	P 21 21 21
Unit cell lengths	52.320, 73.190, 133.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.073 - 1.400
R-factor	0.1563
Rwork	0.155
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x9y
RMSD bond length	0.009
RMSD bond angle	1.276
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.073	1.440
High resolution limit [Å]	1.400	1.400
Rmerge		0.770
Number of reflections	96403
<I/σ(I)>	15.97	2.65
Completeness [%]	94.7	91
Redundancy	7.14	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100 mM sodium cacodylate, 58% MPD