1S0D

Crystal structure of botulinum neurotoxin type B at pH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Detector	BRANDEIS - B1.2
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	77.540, 123.030, 95.920
Unit cell angles	90.00, 113.45, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.2234
Rwork	0.223
R-free	0.27300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1epw
RMSD bond length	0.007
RMSD bond angle	1.260 *
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	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.067	0.397
Total number of observations	275095 *
Number of reflections	78587
<I/σ(I)>	8.1
Completeness [%]	94.3	74.8
Redundancy	3.3

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