Table 1 Statistics of data collection, refinement and quality of the structure
From: Structure of a lectin from Canavalia gladiata seeds: new structural insights for old molecules
CGL | CGL-αMM | |
|---|---|---|
Data collection | ||
Total number of observations | 238,197 | 483,177 |
Total number of unique observations | 57,503 | 61,808 |
Rmerge (%) | 8.8 (34.4) | 7.3 (35.4) |
Resolution limit (Å) | 42.64-2.3 | 51.99-2.31 |
Completeness (%) | 97.87 (98.2) | 99.1 (94.5) |
Multiplicity | 3.9 | 4.5 |
(I)/σ | 7.2 (2.2) | 8.9 (2.0) |
Wavelength (Å) | 1.431 | 1.431 |
Space group | C2221 | C2221 |
Cell parameters (Å) | a = 100.90 | a = 100.91 |
b = 115.35 | b = 115.75 | |
c = 241.08 | c = 241.62 | |
Refinement | ||
Resolution range (Å) | 10-2.3 | 9.99-2.31 |
Rfactor (%) | 18.38 | 16.87 |
Rfree (%) | 23.28 | 22.31 |
Number amino acid residues in biological assembly | 948 | 948 |
Number of water molecules | 432 | 448 |
RMS deviations from ideal values | ||
Bond lengths (Å) | 0.021 | 0.026 |
Bond angles (degrees) | 2.019 | 2.223 |
Temperature factors | ||
Average B value for whole protein chain (Å 2) | 20.6 | 20.1 |
Ramachandran plot | ||
Residues in most favored regions | 84.0 | 86.2 |
Residues in additional allowed regions | 15.3 | 13.2 |
Residues in generously allowed regions | 0.7 | 0.6 |