1I1E

CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN

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
Collection date	2000-09-09
Detector	BRANDEIS - B4
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	76.270, 122.930, 95.420
Unit cell angles	90.00, 112.95, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.217 *
Rwork	0.217
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1epw
RMSD bond length	0.007
RMSD bond angle	1.230
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.067 *	0.319 *
Total number of observations	197506 *
Number of reflections	52722 *
<I/σ(I)>	14.3
Completeness [%]	99.1	95.2
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6	291	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	PEG6000
3	1	reservoir	MES	100 (mM)	pH6.0