TABLE 2.
Refinement statistics
| Parameter | Native value |
|---|---|
| Resolution range (Å) | 20.0-3.15 |
| Intensity cutoff [F/σ(F)] | 0 |
| Completeness (%) | 99.8 |
| No. of reflections | |
| Used for refinement | 12,166 |
| Used for Rfree calculation | 583 |
| No. of nonhydrogen atoms | |
| Proteins | 4,835 |
| Missing residues | 34 |
| Water molecules | 34 |
| Rfactora,b (%) | 20.2 (30.8) |
| Rfreec (%) | 27.7 (41.1) |
| Avg B factor (Å2) | |
| Main chain atoms | 61.1 |
| Side chain atoms | 60.9 |
| Water molecules | 40.9 |
| All atoms | 61.0 |
| RMS deviation from ideality | |
| Bond length (Å) | 0.007 |
| Bond angle (°) | 1.09 |
| Ramanchandran plot (%) | |
| Residues in most favored regions | 83.2 |
| Residues in additional allowed regions | 15.6 |
| Residues in generally allowed regions | 0.4 |
| Residues in disallowed regions | 0.8 |
| Overall G factord | −0.03 |
| PDB accession no. | 2VBC |
a
The numbers in parentheses refer to the last (highest) resolution shell.
b
Rfactor = Σ‖Fobs − Fcalc‖/ΣFobs.
c
Rfree was calculated with 5% of reflections excluded from the whole refinement procedure.
d
G factor is the overall measure of structure quality from PROCHECK (23).