TABLE 1.
Data collection and refinement statistics of the CaMV P3 crystals
| Parameter | Hexagonal form | Monoclinic form |
|---|---|---|
| Data collection | ||
| Space group | P64 | P21 |
| Unit cell dimensions | ||
| a, b, c (Å) | 104.94, 104.94, 72.53 | 69.30, 28.82, 75.96 |
| α, β, γ (°) | 90, 90, 120 | 90, 92.08, 90 |
| Resolution range (Å)a | 20.85-3.10 (3.10-3.27) | 18.98-2.59 (2.59-2.74) |
| Rmerge on I (%)b | 0.065 (0.306) | 0.074 (0.302) |
| Average I /σI | 16.5 (4.6) | 14.4 (3.6) |
| Completeness (%) | 99.9 (99.9) | 96.1 (99.2) |
| Redundancy | 5.4 (5.5) | 4.3 (4.4) |
| Refinement | ||
| Unique reflections (free) | 8,336 (918) | 8,660 (657) |
| Rwork/Rfreec | 0.222/0.287 | 0.219/0.289 |
| No. of protein atoms | 2,203 | 2,161 |
| No. of water molecules/ions | 30 | |
| Average B factor (Å2) | 34.6 | 69.3 |
| Rmsd of bond lengths (Å) | 0.008 | 0.010 |
| Rmsd of bond angles (°) | 1.06 | 1.25 |
| Ramachandran plot (%) (favored/allowed/ disallowed) | 97.7/2.3/0.0 | 98.1/1.9/0.0 |
a
The values in parentheses are the statistics for the highest-resolution shell.
b
Rmerge = ΣhΣi |Ii(h) − <I(h)> |/ΣhΣi Ii(h), where Ii(h) and <I(h)> are the ith and mean measurements of the intensity of reflection, h, respectively.
c
Rwork = Σh ||Fo(h)| − |Fc(h)||/Σh |Fo(h)|, where Fo(h) and Fc(h) are the observed and calculated structure factors, respectively. No I/σ cutoff was used in the calculations of R factors. Rfree = Rwork calculated using randomly chosen reflection data and omitted from the start of refinement.