3SZS

Crystal structure analysis of hellethionin D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9540,1.900
Spacegroup name	I 4 2 2
Unit cell lengths	129.829, 129.829, 103.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.800 - 1.950
R-factor	0.192
Rwork	0.190
R-free	0.22100
Structure solution method	MR SAD
Starting model (for MR)	1nbl
RMSD bond length	0.010
RMSD bond angle	1.131
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER (/ SHELXC/D/E / ARCIMBOLDO)
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.800	2.050
High resolution limit [Å]	1.950	1.950
Rmerge	0.122	0.405
Number of reflections	32570
<I/σ(I)>	38.36	38.36
Completeness [%]	99.9	99.9
Redundancy	45.9	16.75

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.1 M sodium iodide, 0.1 M Tris, pH 7.0, 0.2 M magnesium chloride hexahydrate, 1.9 M sodium chloride, protein solution was 45 mg/mL in HEPES diffusion, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K