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Table 2 Permol parameters used for the generation of distance, angle and hydrogen bond restraints from the NMR Bundle (S1) and X-ray bundle (S2x) which then are used for combination.

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 NMR Bundle (S1) and the X-ray Bundle (S2*) (R2)

Confidence level

99.90%

Selected residues NMR

1–95

Selected residues X-ray

1–56, 70–95

Distance range bb

0.18 nm – 1.00 nm

Used Atoms bb

N, C

Distance range sc

0.18 nm – 0.60 nm

Used Atoms sc

HN, Hα, Hα2, Hα3, Hβ, Hβ1, Hβ2, Hβ3, Hγ, Hγ2, Hγ3, Hγ1, Hδ, Hδ1, Hδ2, Hδ3, Hε, Hε2, Hε3, Hε1

Number NMR

6642

Number X-ray

5600

Angles

Selected angles

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

Number NMR

453

Number X-ray

396

Hydrogen bonds

Donators

HN, Hγ, Hη11, Hη12, Hη22, Hζ1, Hζ2, Hζ3, Hγ1

Acceptors

O, Oδ1, Oδ2, Oε2, N, Nη1, Nη2, Nδ2

Number NMR

106

Number X-ray

53