TABLE 1.
Crystallographic data and refinement statistics
| Data and refinement parameters | Value(s) |
|---|---|
| Beam-line | ESRF ID23-1 |
| Wavelength (Å) | 0.95375 |
| Detector | Mosaic 225 mm (MAR Research) |
| Space group | R32 |
| Cell parameters (hexagonal setting) (Å) | a = b = 100.4; c = 330.0 |
| Wilson temp factor (Å2) | 15 |
| Resolution range (Å) | 15.0-1.6 (1.69-1.60)a |
| Multiplicity | 5.2 (4.8) |
| Completeness | 0.946 (0.859) |
| Rsymb | 0.081 (0.245) |
| Refinement | |
| Resolution range (Å) | 15.0-1.6 (1.66-1.60) |
| No. of reflections used in refinement | 77,590 (5,136) |
| No. of reflections used for R-free analyses | 1598 (96) |
| R-factorc (%) | 0.141 (0.19) |
| R-free (%) | 0.170 (0.24) |
| No. of atoms (protein/water/Na+) | 4,201/831/1 |
| Avg B-value (protein/solvent/Na+) (Å2) | 14.3/33.3/11.0 |
| Ramachandran statisticsd (%) | 88.7/10.7/0.7/0.0 |
| RMS deviationse (bonds/angles) (Å/°) | 0.018/1.7 |
a
Values in parentheses are for the highest-resolution bin, where applicable.
b
Rsym = Σh Σi Ihi − 〈Ih〉/Σh Σi Ihi, where Ihi is the intensity of the ith measurement of the same reflection and 〈Ih〉 is the mean observed intensity for that reflection.
c
R = Σ‖Fobs(hkl)| − |Fcalc(hkl)‖/ΣFobs(hkl).
d
Calculated according to the program PROCHECK (24). The percentages are indicated of residues in the “most favored/additionally allowed/generously allowed/disallowed” regions of the Ramachandran plot, respectively.
e
Estimates were provided by the program REFMAC (31).