TABLE 2.
Data collection and refinement statistics for St_βIB1i (PDB code 4Q6X)
| Space group | Trigonal, P32 |
|---|---|
| Unit cell parameters (Å, °) | a = b = 49.22, c = 90.11; α = β = 90, γ = 120 |
| Z (molecules/au) | 1 |
| Data collection | |
| X-ray source | SSRL BL7-1 |
| Wavelength (Å) | 1.127 |
| Detector | CCD-ADSQ Quantum 315 |
| Data refinement | |
| Resolution range (Å)a | 38.56–2.14 (2.25–2.14) |
| Measured reflectionsa | 49,403 (5,484) |
| Unique reflectionsa | 13,352 (1,828) |
| Multiplicitya | 3.7 (3.0) |
| Completeness (%)a | 99.2 |
| Rmergea,b | 0.08 (0.44) |
| I/σ(I)a | 13.9 (1.79) |
| Structure refinement | |
| Rcrysa,c | 0.17 (0.21) |
| Rfreea,c | 0.22 (0.32) |
| r.m.s.d.d bonds (Å) | 0.010 |
| r.m.s.d. angles (°) | 1.39 |
| 〈B〉 (Å2) | 39.0 |
| Wilson B-factor (Å2) | 27.3 |
| Ramachandran plot | |
| Most favored regions | 97.8% |
| Additional allowed regions | 2.2% |
| Generously allowed regions | 0% |
| In disallowed regions | 0% |
a Overall/outermost shell is indicated.
b Rmerge = Σhkl Σi|Ii(hkl) − 〈I(hkl)〉|Σhkl Σi I(hkl), where 〈I(hkl)〉 is the mean intensity of all symmetry-related reflections Ii(hkl).
c Rcryst = (Σ|Fobs − Fcalc|)/ΣFobs. Rfree as for Rcryst, using a random subset of the data (5%) not included in the refinement.
d r.m.s.d., is root mean square deviation.