Table I. Data collection, phasing, and refinement statistics for the SgcJ and NCS-Orf16 structures.
| SgcJ | NCS-Orf16 | |
|---|---|---|
| Data collection | ||
| Space group | C2 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 72.72, 86.90, 55.27 | 98.32, 52.83, 131.80 |
| α, β, γ (°) | 90.00, 121.6, 90.00 | 90.00, 90.14, 90.00 |
| Wavelength (Å) | 0.9792 | 0.9794 |
| Resolutiona (Å) | 33.90-1.70 (1.73-1.70) | 38.00-2.72 (2.77-2.72) |
| Rsymb or Rmergec (%) | 9.0 (49.8) | 8.4 (95.9) |
| I/σI | 16.1 (3.2) | 21.8 (2.7) |
| Completeness (%) | 99.3 (98.2) | 99.8 (100.0) |
| Redundancy | 3.9 (2.8) | 7.1 (7.2) |
| Refinement | ||
| Resolution (Å) | 31.9-1.70 | 38.0-2.72 |
| No. reflections | 30859 (2046) | 32801 (1011) |
| Rwork/ Rfree | 0.168/0.195 | 0.217/0.256 |
| Ramachandran plot (%)d | ||
| favored | 99.60 | 97.24 |
| outliers | 0.0 | 0.0 |
| Average B-factors (Å2) | 24.2 | 71.8 |
| Wilson B-factor (Å2) | 14.7 | 43.53 |
| R.m.s deviations | ||
| Bond lengths (Å) | 0.010 | 0.002 |
| Bond angles (°) | 1.325 | 0.648 |
| Clashscoree | 2.33 | 1.44 |
a
Numbers in parentheses are values for the highest-resolution bin.
b
Rmerge = ΣhklΣi|Ii (hkl) – Ī(hkl)|/ΣhklΣiIi(hkl), where Ii(hkl) is the ith observation of reflection hkl and Ī(hkl) is the weighted average intensity for all observations i of reflection hkl.
c
Rmeas = Σhkl[N/(N − 1)1/2]Σi|Ii (hkl) – Ī(hkl)|/ΣhklΣiIi(hkl).
d
As defined by MolProbity.
e
As defined by Molprobity.