Table 1.

Crystallographic data collection and refinement statistics. The PDB deposition code for model and structure factors of TPI–PEP is 4OWG.

data collection
 wavelength (Å)0.9795
 resolution (Å)43.1–1.55
 (high-resolution shell)1.63–1.55
Rmerge0.086 (0.314)
 unique reflections59 113
 completeness93.4
 multiplicity2.7
I/σ(I)8.0
 unit cell (a, b, c (Å);
α,β,γ (deg))
a = 36.85, b = 72.07, c = 161.20, α = β = γ = 90
 space groupP212121
refinement
R (working set)0.1665
Rfree (test set)0.2032
RMS deviations
 bond lengths (Å)0.0195
 bond angles (Å)1.9061
Ramachandran statistics
 % of residues in
 allowed regions
465 (96.27%)
 % of residues in
 generously allowed
14 (2.90%)
 % of residues in not
 allowed
4 (0.83%)
model
 amino acids TPI246 of 250
 water molecules432