Table 1.
Data collection and refinement statistics
| Parametera | Value(s)b |
|---|---|
| Space group | P21 |
| Unit cell | a = 89.5 Å, b = 68.3 Å, c = 92.8 Å, α = γ = 90°, β = 112.4° |
| No. of observed reflections | 79,043 |
| No. of unique reflections | 46,342 |
| Resolution range (Å) | 50–2.8 |
| Rsym (%) | 4.3 (20.2) |
| Redundancy | 1.7 (1.7) |
| Completeness (%) | 93.9 (85.1) |
| Avg I/σ(I) | 19.9 (2.2) |
| No. of total atoms | 6,704 |
| No. of peptide atoms | 200 |
| No. of water molecules | 48 |
| Resolution range (Å) | 38–2.8 |
| Rcryst (%) | 23.5 |
| Rfree (%) | 28.7 |
| Avg B values (Å2) | |
| Light chain | 46.2 |
| Heavy chain | 44.9 |
| Peptide | 49.3 |
| Water | 32.3 |
| RMSD | |
| Bond length (Å) | 0.003 |
| Angle (°) | 0.68 |
| Dihedrals (°) | 12.2 |
| Ramachandran favored (%)c | 94.5 (0.7) |
a
Rsym = Σ |I(k) − <I> |/Σ I(k), where I(k) and <I> represent the scaled intensity values of the individual measurements and the corresponding mean values, respectively. Rcryst = (Σhkl ||Fobs| − k |Fcalc||)/(Σhkl |Fobs|), where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. Rfree is the same as Rcryst, except that 5% of the reflections are chosen at random and omitted from refinement. RMSD, root mean square deviation.
b
Values given in parentheses refer to reflections in the outer resolution shell.
c
That is, the residues in the favored region of Ramachandran plot as validated by molprobity. The outliers are shown in parentheses.