Table 2 SAXS data collection and derived parameters.

From: Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus – Insights into a novel pro-drug approach addressing MRSA infections

Data collection parameters

Beamline

EMBL beamline X33 (DORIS III, DESY)48

Wavelength (Å)

1.5

s range (Å−1)

0.01–0.6

Exposure time (s)

120

Concentration range (mg/ml)

1.3–9.9

Temperature (°C)

12

Structural parameters

 Rg (Å) (from Guinier)

30 ± 2

 Rg (Å) (from p(r))

29 ± 3

 Dmax (Å)

90 ± 10

 Porod volume estimate (Å3)

145, 000 ± 15, 000

 Molecular mass from Porod volume (kDa)

91 ± 9

 Molecular mass from dummy atom modelling (kDa)

77 ± 8

 Monomeric molecular mass calculated from sequence (kDa)

29.8

Software employed

 Primary data reduction

SASFLOW pipeline49

Ab initio analysis

DAMMIF45

 Rigid body modelling

CORAL23