4Z8W

Crystal Structure of the Major Plantain Pollen Allergen Pla l 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	P 43 21 2
Unit cell lengths	49.640, 49.640, 130.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.460 - 1.980
R-factor	0.2183
Rwork	0.217
R-free	0.24770
Structure solution method	SAD
RMSD bond length	0.020
RMSD bond angle	1.873
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	SHELX
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.378	33.889	2.030
High resolution limit [Å]	1.980	6.270	1.980
Rmerge	0.065	0.042	0.339
Rmeas	0.076
Rpim	0.014	0.009	0.064
Total number of observations	333679	10380	46301
Number of reflections	12037
<I/σ(I)>	34.7	51.8	10.7
Completeness [%]	97.6	97.9	99.9
Redundancy	27.8	22.8	25.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	21% PEG550, 10 mM zinc sulfate, 100 mM MES sodium salt pH 5.7