1F31

CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH A TRISACCHARIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2000-04-21
Detector	BRANDEIS - B4
Spacegroup name	P 1 21 1
Unit cell lengths	76.300, 123.650, 95.560
Unit cell angles	90.00, 113.38, 90.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.21 *
Rwork	0.212
R-free	0.27000
Starting model (for MR)	1epw
RMSD bond length	0.008
RMSD bond angle	1.310
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.052	0.340
Number of reflections	47458
Completeness [%]	67.0	12.9
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6	291	PEG 4000, MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG4000	10 (%(w/v))
2	1	1	MES	0.1 (M)