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Table 5 Permol parameter used for the generation of distance and angle restraints from out the X-ray structure (S2) which then are used in the MD calculation in order to create the X-ray bundle (S2x). Distances were calculated between every used atoms.

From: A general method for the unbiased improvement of solution NMR structures by the use of related X-Ray data, the AUREMOL-ISIC algorithm

Restraint generation parameter from the X-ray structure (S2) equal to TABLE 1

Confidence level

99.90%

Distances

Distance range bb

0.18 nm – 1.00 nm

Used atoms

N, C, O

Distance range sc

0.18 nm – 1.00 nm

Used atoms

Cβ, Cγ, Cδ, Cε, Cζ

Number

2001

Angles

Selected angles

ψ, φ, χ1, χ2, χ21, χ22, χ3, χ31, χ32, χ4, χ5, χ6

Number

263