1G9D

CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH AN INHIBITOR (EXPERIMENT 2)

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	2000-09-09
Detector	BRANDEIS - B4
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	76.650, 123.280, 95.690
Unit cell angles	90.00, 112.92, 90.00

Refinement procedure

Resolution	50.000 - 2.200
Rwork	0.263
R-free	0.28300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1epw
RMSD bond length	0.007
RMSD bond angle	1.440
Data reduction software	DENZO
Data scaling software	SCALEPACK
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	0.106	0.375
Number of reflections	81518
Completeness [%]	97.4	89.4
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	PEG 6000. MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K