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Acta Crystallographica Section F Acta Crystallographica Section F STRUCTURAL BIOLOGY COMMUNICATIONS |
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![[Figure 3]](https://journals.iucr.org/wd5140fig3mag.jpg)
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| Figure 3 Global comparisons of the NMR structure, the crystal structure and the reference NMR and reference crystal structures of TM1081. (a) Global r.m.s.d. values for the NMR structure, the reference NMR structure and the reference crystal structure. The atoms used for the comparisons are bb, backbone atoms N, Cα and C′; co, core heavy atoms defined as having less than 15% solvent accessibility; ha, all heavy atoms. For the computation of the global r.m.s.d. values the structures were superimposed for best fit of the backbone heavy atoms of residues 3–110. For the crystal structure, we calculated an apparent global r.m.s.d. value from the per-residue displacements, which were linked to the crystallographic B values through an empirical scaling factor (Jaudzems et al., 2010  ) to ensure a close match with the corresponding displacement values in the reference
crystal structure (see also Figs. 9 and 13 below). For the structure comparisons, r.m.s.d. values were computed between the
crystal structure coordinates and those of the conformer closest to the mean atom
coordinates of each of the three ensembles of 20 conformers that represent the NMR
structure and the two reference structures. Numbers framed by thick lines show the
precision of the experimental structures, those with medium frames show the precision
of the reference NMR and reference crystal structures and their comparison and those
with thin frames show comparisons between experimental and reference structures. (b) Comparison of the NMR and crystal structures, with r.m.s.d.s calculated for best
fit of the segment 3–110. (c) The same as (b) with r.m.s.d.s calculated for the residues with ![[\overline D_{\rm NMR}]](https://journals.iucr.org/10.1107/S1744309110033658/teximages/wd5140fi1.gif) values ≤ 0.50 Å (see text). |
![[Figure 3]](https://journals.iucr.org/10.1107/S1744309110033658/wd5140fig3.jpg)
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STRUCTURAL BIOLOGY COMMUNICATIONS |
ISSN: 2053-230X
