1F82

BOTULINUM NEUROTOXIN TYPE B CATALYTIC DOMAIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	80
Detector technology	IMAGE PLATE
Collection date	2000-01-17
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	55.807, 62.684, 130.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.880 - 2.200
R-factor	0.228
Rwork	0.244
R-free	0.27600
RMSD bond length	0.008
RMSD bond angle	23.000 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.060	0.464
Total number of observations	107054 *
Number of reflections	30913 *
<I/σ(I)>	16.5
Completeness [%]	97.3	96.2
Redundancy	3.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	294	Hepes, Polyethylene glycol MW 4000, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	100 (mM)
2	1	reservoir	PEG4000	15-25 (%(w/v))