Table 1 aRmerge = \(\Sigma I_i - \langle I \rangle\) / \(\Sigma I_i\), where \(I_i\) is the intensity of an observation and \(\langle I \rangle\) is the mean value for this reflection, and the summations are over all reflections. Values in parentheses are for the highest resolution shell. bR factor is \(\Sigma _h ||Fo(h)| - |Fc(h)|| / \Sigma _h Fo(h)\), where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. The free R factor was calculated with 5% of reflections omitted from the refinement.
From: The structure of SeviL, a GM1b/asialo-GM1 binding R-type lectin from the mussel Mytilisepta virgata
Data collection statistics | ||
Data-set | Apo | asialo-GM1 complex |
Space group | P321 | P41212 |
Wavelength (Å) | 0.98 | 0.98 |
Unit cell (Å) | a = 86.2, b = 86.2 | a = 61.6, b = 61.6 |
c = 67.6 | c = 136.8 | |
Resolution range (overall/outer shell) | 43.1–1.70/1.73–1.70 | 43.6–1.6/1.63–1.60 |
Reflections (measured/unique) | 371,509/31,674 | 725,030/35,352 |
Completeness (overall/outer shell, %) | 98.3/97.1 | 99.7/98.9 |
aR\(_{merge}\) (overall/outer shell, %), Rpim | 8.7/127.1/3.8 | 19.8/320.5/5.0 |
Multiplicity (overall) | 11.7 | 20.4 |
Average \(I/\sigma (I)\) (overall/outer shell) | 5.1/0.5 | 25.1/2.3 |
Refinement statistics | ||
Apo (PDB 6LF1) | aGM1-bound (PDB 6LF2) | |
Resolution range (Å) | 43.1–1.70 | 34.2–1.6 |
bR-factor/free R-factor (%) | 19.3/22.8 | 19.5/22.8 |
Rmsd bond lengths (Å)/angles (°) | 0.005/0.74 | 0.006/0.80 |
No. of water molecules | 113 | 138 |
Average B factors (Å2) (protein/water/ligand) | 30.2/31.1/– | 14.8/19.3/19.0 |
% residues with favoured Ramachandran angles | 100.0 | 100.0 |
% residues with outlier Ramachandran angles | 0 | 0 |
