TABLE 1.
Data collection and refinement statistics
| Parameter | Value |
|---|---|
| Data collection | |
| Wavelength (Å) | 0.92 |
| Resolution (Å) | 20-0.98 (1.00-0.98) |
| Space Group | P21 |
| Cell Dimensions | |
| a, b, c | a = 36.27 Å, b = 54.54 Å, c = 42.41 Å |
| α, γ, β | α = γ = 90°, β = 100.1° |
| Matthews Coefficient (molecules/asymmetric unit) | 1.75 Å3/Da (1) |
| Redundancy (overall/outer shell) | 4.9 (2.2) |
| I/σI | 25.4 (1.6) |
| Rmergea (overall/outer shell) | 0.057 (0.594) |
| Rp.i.m.b | 0.041 |
| Rmeas.c | 0.144 |
| Completeness (%) (overall/outer shell) | 99.1 (97.1) |
| Refinement statistics | |
| Resolution range (Å) | 20–0.98 |
| No. of reflections | 90549 |
| Completeness (working + test) (%) | 97.3 |
| R factor | 0.1354 |
| Rfree | 0.1678 |
| No. of protein atoms | 1535 |
| No. of sodium ions | 1 |
| No. of water molecules | 258 |
| B values | |
| From Wilson plot (Å2) | 9.93 |
| Mean B value (overall, Å2) | 18.43 |
| Root mean square deviation bonds (Å) | 0.029 |
| Root mean square deviation angles (degrees) | 0.045 |
| Ramachandran plot analysis | |
| Favored region (%) | 98.4 |
| Allowed region (%) | 1.6 |
a Rmerge = ΣhklΣi|Ii(hkl) − 〈I(hkl)〉/ΣhklΣi(hkl), where Ii(hkl) is the integrated intensity of a given reflection and 〈I(hkl)〉 is the mean intensity of multiple corresponding symmetry-related reflections.
b Rp.i.m. = Σhkl[1/N − 1]½Σi|Ii(hkl) − 〈I(hkl)〉/ΣhklΣi(hkl), where Ii(hkl) is the integrated intensity of a given reflection, 〈I(hkl)〉 is the mean intensity of multiple corresponding symmetry-related reflections and N is the multiplicity of a given reflection.
c Rmeas. = Σhkl[N/N − 1]½Σi|Ii(hkl) − 〈I(hkl)〉/ΣhklΣi(hkl), where Ii(hkl) is the ith measurement of the intensity of reflection hkl, 〈I(hkl)〉 is the mean intensity of reflection hkl, and N is the number of observations of intensity I(hkl) (multiplicity).