 | Acta Crystallographica Section F Acta Crystallographica Section F STRUCTURAL BIOLOGY COMMUNICATIONS |
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![[Figure 3]](wd5133fig3mag.jpg)
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Figure 3
Analysis of the crystal structure, the NMR structure and the reference crystal and NMR structures of TM1112. (a) R.m.s.d. values describing the precision of the structure determinations by NMR in solution at 298 K and by X-ray diffraction in crystals at 100 K. The smaller boxes show the r.m.s.d. values for pairwise comparisons between the bundle of 20 NMR conformers and CrystA and CrystB. For the crystal structure, `global deviations' corresponding to r.m.s.d.s were computed from the experimental B values using equations (2)–(5) in Jaudzems et al. (2010  ). For the structure comparisons, r.m.s.d. values for residues 2–89 were computed between the atom coordinates of the indicated crystal structure molecule and those of the conformer closest to the mean atom coordinates of the ensemble of 20 NMR conformers. The atoms used for the comparisons are bb, the backbone atoms N, Cα and C′; co, core heavy atoms defined as having less than 15% solvent accessibility; ha, all heavy atoms. (b) Corresponding data as in (a) for the reference NMR structure, the reference crystal structure computed from input collected with CrystA and for pairwise comparisons with the experimental structures. Numbers framed by thick lines represent the precision of the experimental NMR and crystal structures and their comparisons, those framed by medium lines represent the precision of the reference NMR and reference crystal structures and their comparison and those framed by thin lines represent the comparisons between experimental and reference structures. |
![[Figure 3]](wd5133fig3.jpg)
| STRUCTURAL BIOLOGY COMMUNICATIONS |
ISSN: 2053-230X
