4ESP

Crystal Structure of Peanut Allergen Ara h 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2009-11-03
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	58.574, 58.574, 101.717
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.760 - 1.100
R-factor	0.1687
Rwork	0.168
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.036
RMSD bond angle	2.954
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.760	38.360	1.120
High resolution limit [Å]	1.100	2.990	1.100
Rmerge	0.172	0.161	0.471
Number of reflections	71959
<I/σ(I)>	13.6
Completeness [%]	99.6	93.8	98.8
Redundancy	26.4	18.2	15.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.2 M Sodium citrate tribasic dihydrate, 0.1 M Sodium cacodylate trihydrate, 15% v/v 2-Propanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K