TABLE 1.
Data collection, phasing, and refinement statistics for the Sf6-knob domain
| Native | NaBr | Dialyzed | |
|---|---|---|---|
| Data collection | |||
| Space group | P212121 | P212121 | C2 |
| Cell dimensions | |||
| a, b, c (Å) | 58.4, 88.3, 89.1 | 58.6, 88.5, 88.9 | 182.74, 53.24, 101.72 |
| α, β, γ | 90, 90, and 90° | 90, 90, and 90° | 90.00, 111.51, and 90.00° |
| Resolution (Å) | 15.0-1.0 (1.04-1.0)a | 15-1.8 (1.86-1.80)a | 30-2.80 (2.95-2.80)a |
| Measured reflections | 932,344 | 656,305 | 51,084 |
| Unique reflections | 222,826 | 43,724 | 18,253 |
| Rsymb | 5.9 (57.3) | 10.0 (37.1) | 13.6 (33.7) |
| I/σI | 25.9 (1.9) | 49.2 (10.2) | 6.6 (2.8) |
| Completeness (%) | 90.1 (71.5) | 99.9 (99.4) | 80.0 (84.4) |
| Redundancy | 4.2 (3.3) | 15 (14.7) | 2.8 (2.5) |
| Molecules per asymmetric unit | 1 | 1 | 2 |
| No. of bromine sites | 25 | ||
| FOMd | 0.326 | ||
| Refinement | |||
| Resolution (Å) | 15.0-1.0 | 15.0-2.8 | |
| No. of reflections | 393,623 | 18,043 | |
| Rwork/R—-freec | 13.28/14.18 | 26.99/30.84 | |
| No. of atoms | |||
| Protein | 3499 | 6938 | |
| l-Glu/ion | 3/1 | ||
| Water | 1,017 | 6 | |
| B-factors | |||
| Protein overall | 8.04 | 22.86 | |
| l-Glu/ion | 7.66/7.0 | ||
| Water | 20 | 25.00 | |
| R.m.s.d. | |||
| Bond lengths (Å) | 0.005 | 0.008 | |
| Bond angles | 1.163° | 0.96° | |
| Ramachandran plot (%) | |||
| Core region | 93 | 91.2 | |
| Allowed region | 7 | 8.8 | |
| Generously allowed region | 0 | 0 | |
| Disallowed region | 0 | 0 | |
a The highest resolution shell is shown in parentheses.
b Rsym = Σi,h|I(i,h) − 〈I(h)〉|/Σi,h|I(i,h)|, where I(i,h) and 〈I(h)〉 are the ith and mean measurement of intensity of reflection h.
c The Rfree value was calculated using 2000 reflections.
d Figure of Merit.