5U3A

Ultra High Resolution Crystal Structure of Human Pancreatic Alpha Amylase

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	2016-05-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	52.100, 67.840, 130.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.601 - 0.950
R-factor	0.1101
Rwork	0.110
R-free	0.12050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.121
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]	40.000	0.970
High resolution limit [Å]	0.950	0.950
Rmerge	0.090	0.790
Number of reflections	267220
<I/σ(I)>	11.76	1.88
Completeness [%]	92.2	73.4
Redundancy	6.8	5.6
CC(1/2)	1.000	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	MPD 57%, 0.1 M sodium cacodylate