1QXM

Crystal structure of a hemagglutinin component (HA1) from type C Clostridium botulinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	138.173, 62.332, 82.321
Unit cell angles	90.00, 104.53, 90.00

Refinement procedure

Resolution	25.000 * - 1.700
R-factor	0.177
Rwork	0.177
R-free	0.20100
Structure solution method	SIRAS
RMSD bond length	0.005
RMSD bond angle	25.100 *
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.042 *	0.150 *
Total number of observations	203352 *
Number of reflections	71843
<I/σ(I)>	23.2	8
Completeness [%]	96.4	87.6
Redundancy	2.8	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.5	296	MES, PEG8000, MgCl2, pH 5.5, SIRSAS, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	MES	20 (mM)	pH5.5
2	1	drop	protein	25 (mg/ml)
3	1	reservoir	MES	0.1 (M)	pH5.5
4	1	reservoir		100 (mM)
5	1	reservoir	PEG8000	10 (%)