1G24

THE CRYSTAL STRUCTURE OF EXOENZYME C3 FROM CLOSTRIDIUM BOTULINUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	1999-04-20
Detector	RIGAKU AFC-5
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	233.747, 73.757, 73.749
Unit cell angles	90.00, 107.00, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.24
Rwork	0.240
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qs1
RMSD bond length	0.005
RMSD bond angle	1.180
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]	30.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.057 *	0.164 *
Total number of observations	359859 *
Number of reflections	124350
<I/σ(I)>	6	4.4
Completeness [%]	94.6 *	95 *
Redundancy	7.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	4 *	PEG 5000, monomethylether, ethyleneglycol, imidazole, malate, sodium orthovanadate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	mPEG5000	12 (%)
2	1	reservoir	sodium orthovandate	3 (%sat)
3	1	reservoir	ethylene glycol	10 (%)
4	1	reservoir	imidazole/malate	100 (mM)