TABLE 1.
Statistics of data collection, processing, and refinement for SeMet ScDF
| Peak | Inflection | Remote | |
|---|---|---|---|
| Wavelength (Å) | 0.978 | 0.979 | 0.963 |
| Space group | P61 | P61 | P61 |
| Unit cell parameters (Å) | |||
| a = b (Å) | 168.063 | 168.34 | 168.47 |
| c (Å) | 128.629 | 128.68 | 128.86 |
| α = β (°) | 90 | 90 | 90 |
| γ (°) | 120 | 120 | 120 |
| Solvent content (%) | 80.27 | 80.31 | 80.38 |
| No. of molecules in the asymmetric unit | 2 | 2 | 2 |
| Resolution range (Å) | 30–3.1 (3.25–3.17)a | 30–3.5 (3.73–3.6)a | 30–3.6 (3.73–3.6)a |
| Total no. of reflections | 425,295 | 79,622 | 72,990 |
| No. of unique reflections | 38,345 | 27,857 | 21,998 |
| I/σa | 19.1 (1.2) | 10.1 (0.5) | 9.6 (1.2) |
| Completeness (%) | 99.0 (90.1) | 94.6 (73.6) | 97.9 (93.6) |
| Rmergeb (%) | 9.9 (84.9) | 12.1 (73.7) | 17.0 (82.7) |
| Multiplicity | 11.4 (8.7) | 4.8 (4.0) | 4.7 (3.8) |
| CC1/2 | 99.9 (78.7) | 99.9 (69.3) | 99.9 (63.7) |
| Refinement statistics | |||
| R-factorc (%) | 20.4 | ||
| R-freed (%) | 23.2 | ||
| No. of waters | 59 | ||
| No. of glycerols | 3 | ||
| MolProbity statistics | |||
| Ramachandran favored (%) | 97.37 | ||
| Ramachandran outliers (%) | 0 | ||
| Clash score | 2.87 | ||
| r.m.s.d. | |||
| Bond lengths (Å) | 0.006 | ||
| Bond angles (°) | 1.043 | ||
| Overall B values | |||
| From Wilson plot (Å2) | 56 | ||
| Mean B value (Å2) | 37 | ||
a Values in parentheses refer to the corresponding values of the highest resolution shell.
b Rmerge = ΣΣi|Ih − Ihi|/ΣΣiIh, where Ihis the mean intensity for reflection h.
c R-factor = Σ‖Fo| − |Fc‖/Σ|Fo|, where Fo and Fc are measured and calculated structure factors, respectively.
d R-free = Σ‖Fo| − |Fc|/Σ|Fo|, calculated from 5% of the reflections selected randomly and omitted during refinement.