1S0G

Crystal structure of botulinum neurotoxin type B apo form

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
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	75.630, 123.120, 95.210
Unit cell angles	90.00, 113.08, 90.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.2103
Rwork	0.210
R-free	0.26500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1epw
RMSD bond length	0.007
RMSD bond angle	1.270 *
Data reduction software	MARMAD
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.055	0.166
Total number of observations	172822 *
Number of reflections	49302
<I/σ(I)>	18.4
Completeness [%]	99.7	97.7
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6	298	Swaminathan, S., (2000) Acta Crystallogr., Sect.D, 56, 1024. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	reservoir	MES	100 (mM)	pH6.0
3	1	reservoir	PEG6000