4AUD

Crystal structure of alternaria alternata major allergen alt a 1

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-15
Detector	ADSC QUANTUM 315r
Spacegroup name	P 43 3 2
Unit cell lengths	141.370, 141.370, 141.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.964 - 2.670
R-factor	0.1974
Rwork	0.195
R-free	0.24030
Structure solution method	MAD
Starting model (for MR)	NONE
RMSD bond length	0.009
RMSD bond angle	1.199
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.230	2.810
High resolution limit [Å]	2.670	2.670
Rmerge	0.090	0.590
Number of reflections	14251
<I/σ(I)>	11.4	2.7
Completeness [%]	99.8	100
Redundancy	6.5	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.4		4M SODIUM SULFATE, 100MM HEPES, 50MM CADMIUM SULFATE, PH 7.4