TABLE 1.
Data collection and refinement statistics
| SCO6735 | |
|---|---|
| Data collection | |
| Space group | P 43212 |
| Cell dimensions: a, b, c (Å) | 103.82, 103.82, 33.25 |
| Resolution (Å) | 50-1.60 (1.64-1.60) |
| Rmergea | 0.120 (1.18) |
| Rmeasb | 0.128 (1.26) |
| I/σ(I) | 11.5 (1.8) |
| CC1/2 | 0.996 (0.670) |
| Completeness (%) | 97.76 (89.47) |
| Redundancy | 8.6 |
| Refinement | |
| Resolution (Å) | 46.43-1.60 |
| No. of reflections | 22860 |
| Rworkc/Rfreed | 0.18/0.22 (0.26/0.35) |
| No. of atoms | |
| Macromolecule | 1167 |
| Water | 161 |
| Ligand (1 ethylene glycol and 2 Na+) | 6 |
| B-Factor | |
| Macromolecule | 19.31 |
| Water | 31.53 |
| Ligand | 22.53 |
| RMSD | |
| Bond lengths (Å) | 0.023 |
| Bond angles | 2.252 |
| Ramachandran statistics (%) | |
| Most favored regions | 97 |
| Additional allowed regions | 2 |
| Outliers | 1 |
a Rmerge = ΣhklΣi|Ii(hkl) − <I(hkl)>|/ΣhklΣiIi(hkl), where Ii(hkl) is the intensity of a given reflection, and <I(hkl)> is the mean intensity of symmetry-related reflections.
b Rmeas = Σhkl✓n/(n − 1)Σi=1n|Ihkl,i − <Ihkl>|/ΣhklΣjIhkl,j, where n is multiplicity. Rmeas is redundancy-independent version of Rmerge.
c Rwork = Σhkl||Fobs| − |Fcalc||/Σhkl|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively.
d Rfree was calculated using 5% of the data set chosen at random that was excluded from the refinement.