5WPW

Crystal structure of coconut allergen cocosin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	H 3
Unit cell lengths	92.410, 92.410, 212.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.947 - 1.847
R-factor	0.2321
Rwork	0.229
R-free	0.29170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c3v
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((dev_2481: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.960
High resolution limit [Å]	1.847	1.850
Number of reflections	55347
<I/σ(I)>	12.2	2.05
Completeness [%]	95.1	92.7
Redundancy	3.6	3.7
CC(1/2)	0.998	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	288	0.7M NaCl