9UG6

Crystal structure of HA3 from Clostridium botulinum type B with alpha2,6-sialyllactose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-09
Detector	RAYONIX MX225HE
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	84.251, 145.697, 159.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.110 - 2.230
R-factor	0.23213
Rwork	0.229
R-free	0.28726
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.820
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.230	4.800	2.230
Rmerge	0.064	0.045	0.248
Total number of observations	410454
Number of reflections	95640	9818	9178
<I/σ(I)>	13.8
Completeness [%]	98.5	96.5	96
Redundancy	4.3	4.5	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	295	14% PEG 3350 and 0.1 M BisTris HCl pH 7.0