Figure 2.

Analysis of the crystal, NMR and reference crystal and NMR structures. (a) R.m.s.d. values describing the precision of structure determinations of NP_247299.1 by NMR in solution at 313 K or by X-ray diffraction in crystals at 100 K and pairwise comparisons of the two experimentally determined structures. The atoms used for the comparisons are bb, backbone atoms N, C^α and C′; co, core heavy atoms defined as having less than 15% solvent accessibility; ha, all heavy atoms. These three atom-type selections were superimposed for best fit of residues 1–102 to compute the r.m.s.d. values. (b) Corresponding data as in (a) for the reference NMR structure and the reference crystal structure and for pairwise comparisons with the experimental structures. In (a) and (b), numbers framed by thick lines represent the precision of the experimental NMR and crystal structures and their comparison. For the crystal structure, ‘global deviations’ corresponding to the r.m.s.d.s were computed from the experimental B values using (2)–(5) . 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 atomic coordinates of each of the three ensembles of 20 conformers that represent the NMR structure and the two reference structures. Numbers framed by medium lines represent the precision of the reference NMR and reference crystal structures and their comparison and thin frames contain the comparisons between experimental and reference structures.