1EPW

CRYSTAL STRUCTURE OF CLOSTRIDIUM NEUROTOXIN TYPE B

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	1999-08-20
Detector	BRANDEIS
Spacegroup name	P 1 21 1
Unit cell lengths	75.820, 123.120, 96.230
Unit cell angles	90.00, 113.80, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.195 *
Rwork	0.202
R-free	0.23250
RMSD bond length	0.007
RMSD bond angle	1.227
Data reduction software	MARMAD
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.083	0.480
Number of reflections	115149
<I/σ(I)>	14
Completeness [%]	90.7	46
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6	291	used seeding *

Crystallization Reagents in Literatures

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