3E07

Crystal structure of spatzle cystine knot

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	180
Detector technology	CCD
Collection date	2008-02-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	52.800, 58.980, 62.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.830 - 2.400
Rwork	0.222
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTRIES 1BTG 1sg1 1bet 1sgf
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.055	0.631
Number of reflections	7919	886
<I/σ(I)>	16.49	2.5
Completeness [%]	99.1	99.9
Redundancy	4.712	4.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	50mM TRIS/HCl, 20% PEG 3350, 10mM betaine monohydrate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K