Table 1 aRmerge = ∑I i − 〈I〉/∑I i , where I i is the intensity of an observation and 〈I〉 is the mean value for this reflection, and the summations are over all reflections.
From: Computational design of a symmetrical β-trefoil lectin with cancer cell binding activity
Data-set | Mitsuba-1 |
|---|---|
Data collection statistics | |
Space group | P21 |
Wavelength (Å) | 0.980 |
Unit cell (Å) | a = 42.78, b = 38.68 c = 42.76, β = 97.56° |
Resolution range (overall/outer shell) | 50.0–1.54/1.58–1.54 |
Reflections (measured/unique) | 195585/57287 |
Completeness (overall/outer shell, %) | 96.0/89.6 |
aR merge (overall/outer shell, %) | 6.3/21.5 |
Multiplicity (overall) | 2.9/2.1 |
Average I/σ(I) (overall/outer shell) | 29.2/4.6 |
Refinement statistics | |
Resolution range (Å) | 42.4–1.54 |
bR-factor/free R-factor (%) | 15.0/19.7 |
Rmsd bond lengths (Å)/angles (°) | 0.022/2.19 |
No. water molecules | 163 |
Average B factors (Å2) (protein/water/ligand) | 13.7/27.5/14.3 |
% residues with favoured Ramachandran angles | 97.2 |
% residues with acceptable Ramachandran angles | 2.8 |
% residues with outlier Ramachandran angles | 0 |
