Table 1.
Data Collection and Refinement Statistics
| Data Set | NR-Mo1 | NR-Mo2 |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.005 | 1.005 |
| Space group | P6122 | C2221 |
| Unit cell dimensions a, b, and c (Å) | 76.7, 76.7, and 306.1 | 122.7, 123.0, and 149.5 |
| Resolution limits (Å) | 30–2.6 | 25–1.7 |
| Completeness (%) | 99.6 | 99.0 |
| Rsym (last shell)a | 0.088 (0.438) | 0.093 (0.445) |
| I/sigI (last shell)b | 24.7 (3.3) | 4.6 (1.6) |
| Refinement statistics | ||
| Number of observed reflections | 139508 | 2235039 |
| Number of unique reflections | 17438 | 123668 |
| Number of residues | A26–A478 | A64–A478 and B64–B478 |
| Number of ions | – | 4 sulfate, 2 natrium |
| Number of solvent molecules | 59 water | 799 water, 6 glycerol |
| Rcryst (Rfree)c | 0.184 (0.249) | 0.167 (0.195) |
| Deviations from ideal values | ||
| Bond distances (Å) | 0.017 | 0.016 |
| Angle distances (°) | 1.575 | 1.544 |
| Torsion angles (°) | 7.322 | 6.101 |
| Chiral-center restraints (Å3) | 0.092 | 0.205 |
| Planar groups (Å) | 0.006 | 0.008 |
| Ramachandran statisticsd | 0.873/0.125/0.3/0 | 0.913/0.087/0/0 |
a
Rsym = ΣhklΣi|Ii − <I>|ΣhklΣi<I>, where Ii is the ith measurement, and <I> is the weighted mean of all measurements of I.
b
<I>/<σI> indicates the average of the intensity divided by its average standard deviation.
c
Rcryst = Σ‖Fo| − |Fc‖/Σ|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree same as Rcryst for 5% of the data randomly omitted from the refinement.
d
Ramachandran statistics indicate the fraction of residues in the most favored, additionally allowed, generously allowed, and disallowed regions of the Ramachandran diagram, as defined by PROCHECK (Laskowski et al., 1993).