TABLE 1.
Diffraction data and structure quality indicatorsa
| Parameter | Native SAFV-3 | DTT-treated SAFV-3 |
|---|---|---|
| Space group | P3221 | P3221 |
| Unit cell dimensions | ||
| a, b, c (Å) | 300.5, 300.5, 722.1 | 299.9, 299.9, 723.4 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Resolution range (Å) | 70.0–2.5 (2.6–2.5) | 70.0–2.5 (2.6–2.5) |
| No. of observations | 1,540,201 (64,360) | 1,606,180 (141,586) |
| No. of unique reflections | 794,529 (43,288) | 864,367 (93,415) |
| Observation multiplicity | 1.9 (1.5) | 1.9 (1.5) |
| Completeness (%) | 61.9 (33.9) | 67.5 (73.8) |
| Rmerge (%)b | 0.114 (0.505) | 0.123 (0.648) |
| 〈I〉/〈σI〉 | 6.8 (1.2) | 5.5 (1.0) |
| Rfactor (%)c | 22.7 (38.5) | 21.5 (33.5) |
| No. ofd: | ||
| Protein atoms | 6,012 | 6,012 |
| Water molecules | 343 | 341 |
| Avg B factor (Å2) | 32.8 | 27.6 |
| No. of Ramachandran outlierse | 2 | 3 |
| RMSD | ||
| Bond angle (°) | 0.005 | 0.022 |
| Bond length (Å) | 1.36 | 1.83 |
a
The statistics for the highest-resolution shell are shown in parentheses.
b
Rmerge = ΣhΣj|lhj − 〈lh〉|/ΣΣ|lhj|.
c
All reflections were used in the refinement. The Rfree value, if it were calculated, would be very similar to Rwork because of the 30-fold noncrystallographic symmetry present in the crystal. Therefore, the Rfree would not provide an unbiased measure of model quality in this case (55). See Materials and Methods for details.
d
That is, in an icosahedral asymmetric unit.
e
According to the Molprobity criterion (75).