5B2H

Crystal structure of HA33 from Clostridium botulinum serotype C strain Yoichi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2013-11-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.000
Spacegroup name	H 3
Unit cell lengths	142.517, 142.517, 126.794
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.700 - 2.200
R-factor	0.1858
Rwork	0.184
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e4m
RMSD bond length	0.010
RMSD bond angle	1.378
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.085	0.036	0.461
Rmeas	0.106	0.045	0.574
Rpim	0.062	0.026	0.338
Total number of observations	141410
Number of reflections	48719
<I/σ(I)>	8.8
Completeness [%]	100.0	99.4	99.8
Redundancy	2.9	2.9	2.8
CC(1/2)		0.997	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1M Tris-HCl, 5% PEG400, 8% PEG 8000