1GZF

Structure of the Clostridium botulinum C3 exoenzyme (wild-type) in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Collection date	2001-03-15
Spacegroup name	C 1 2 1
Unit cell lengths	103.947, 74.191, 119.680
Unit cell angles	90.00, 102.10, 90.00

Refinement procedure

Resolution	25.000 - 1.950
R-factor	0.234
Rwork	0.234
R-free	0.27700
Structure solution method	OTHER
RMSD bond length	0.027
RMSD bond angle	1.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000
High resolution limit [Å]	1.950	1.950 *
Rmerge	0.056	0.273 *
Total number of observations	157546 *
Number of reflections	62950
<I/σ(I)>	16
Completeness [%]	96.8	96.2 *
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	3	18 *	22.5 % PEG 3350 W/W, 100MM LI2SO4, 80 MM ACID CITRIC PH 3 ADDED WITH 20MM NAD FOR 60MN

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	PEG3350	22.5 (%(w/w))
3	1	reservoir		100 (mM)
4	1	reservoir	citric acid	80 (mM)	pH3.