4KBB

Structure of Botulinum neurotoxin B binding domain in complex with both synaptotagmin II and GD1a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	47.163, 158.237, 75.244
Unit cell angles	90.00, 108.44, 90.00

Refinement procedure

Resolution	44.824 - 2.300
R-factor	0.1588
Rwork	0.156
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.326
Data scaling software	SCALA (3.3.20)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.119	44.824	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.047	0.695
Total number of observations		6236	29238
Number of reflections	46386
<I/σ(I)>	8.9	10.3	1.1
Completeness [%]	100.0	99.7	100
Redundancy	4.3	4.1	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	292	0.2 M MgCl2, 0.1 M Hepes pH 7.0 -7.2 and 20-24% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 292K