Crystallization and sulfur SAD phasing of AggA, the major subunit of aggregative adherence fimbriae type I from the Escherichia coli strain that caused an outbreak of haemolytic-uraemic syndrome in Germany

. 2013 Nov 29;69(Pt 12):1389–1392. doi: 10.1107/S1744309113029990

Sulfur substructure.

		Positions
No.	Assignment	x	y	z	Occupancy	B factor (Å²)
S1	SS bond, molecule 2	−0.438	0.167	0.657	1.214	22.0
S2	SS bond, molecule 1	−0.151	0.059	0.403	0.846	2.0
S3	Met, molecule 1	−0.388	0.307	0.090	0.884	23.6
S4	Met, molecule 2	−0.294	0.120	0.840	0.812	25.6
S5	SS bond, molecule 1	−0.132	−0.054	−0.402	0.594	3.3
S6	SS bond, molecule 1	−0.169	−0.064	−0.403	0.740	2.9
S7	SS bond, molecule 2	−0.057	−0.360	−0.157	0.916	16.0

^†

R _meas = Inline graphic , where N(hkl) is the multiplicity.

^‡

R _merge = Inline graphic , where I(hkl) is the intensity of a reflection hkl, is the sum over all reflections and is the sum over i measurements of reflection hkl.