6B4S

Crystal Structure of Brazil nut (Bertholletia excelsa) allergen Ber e 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	110
Detector technology	CCD
Collection date	1996-10-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	H 3
Unit cell lengths	92.428, 92.428, 213.189
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.214 - 2.035
R-factor	0.2601
Rwork	0.250
R-free	0.26960
RMSD bond length	0.004
RMSD bond angle	0.701
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.030	5.510	2.030
Rmerge	0.148	0.109	0.926
Rmeas	0.168	0.124	1.050
Rpim	0.077	0.058	0.491
Total number of observations	204337
Number of reflections	43199	1911	2231
<I/σ(I)>	16.6
Completeness [%]	99.2	87.6	100
Redundancy	4.7	4.4	4.6
CC(1/2)		0.969	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.45 M sodium chloride
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.45 M sodium chloride