3V0R

Crystal structure of Alternaria alternata allergen Alt a 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-06
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9790
Spacegroup name	I 41 2 2
Unit cell lengths	70.016, 70.016, 179.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.610 - 1.900
R-factor	0.16815
Rwork	0.167
R-free	0.18960
Structure solution method	SAD
RMSD bond length	0.020
RMSD bond angle	1.919
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	HKL-3000 (SHELXC/D/E)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.068	0.777
Number of reflections	18157
<I/σ(I)>	59.4	4.2
Completeness [%]	99.9	100
Redundancy	13.8	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	50% saturated ammonium sulfate, 12.5% of additive mixture (saturated solution of 4-hydroxy-2,5,5-triaminopyrimidine, alpha-lipoic acid, caffeine, 8-aminocaprylic acid, threonine, carnitine and quinine HCl), pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	50% saturated ammonium sulfate, 12.5% of additive mixture (saturated solution of 4-hydroxy-2,5,5-triaminopyrimidine, alpha-lipoic acid, caffeine, 8-aminocaprylic acid, threonine, carnitine and quinine HCl), pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K