5E1R

Crystal structure of pecan (carya illinoinensis) vicilin, a new food allergen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	110
Detector technology	CCD
Collection date	2013-11-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	42.691, 151.610, 342.782
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.598 - 2.651
R-factor	0.2193
Rwork	0.218
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.795
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.200	0.150	0.495
Total number of observations	422187
Number of reflections	61694
<I/σ(I)>	9.3
Completeness [%]	92.7	100	58.5
Redundancy	6.8	13.1	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2 M magnesium acetate tetrahydrate, 0.1M Sodium cacodylat trihydrate 30%(v/v) MPD