Table 1.
| Data Collection | |
| Protein | SeMet gp16 (a.a. 1-207) |
| X-ray source | CAMD |
| Wavelength (Å) | 0.97941 |
| Resolution (Å) | 1.941 |
| Space group | P212121 |
| Unit cell (Å) | a = 33.1, b = 36.8, c = 139.1 |
| Unique reflections | 12,985 |
| Average redundancy | 4.4 |
| I/σa | 31.5 (5.4) |
| Completeness (%) | 98.19 (72.6) |
| Rmerge (%)b | 14.5 (32.0) |
| Phasing powerc | 1.021(anomalous) |
| Refinement | |
| Resolution (Å) | 50-1.94 |
| Rworking (%)d | 20.4 |
| Rfree (%)e | 24.7 |
| Average B factor (Å2) | 22.371 |
| Rmsd bonds (Å) | 0.007 |
| Rmsd angels (°) | 1.093 |
a
Values in parentheses throughout the table correspond to the last shell.
b
Rmerge = Σ| I – < I > | / Σ I, where I is measured intensity for reflections with indices hkl.
c
Phasing power = [ | Fh(calc) | / phase-integrated lack of closure ].
d
Rworking = Σ ∥ Fobs | – | Fcalc∥ / Σ | Fobs |.
e
Rfree has the same formula as Rworking except that calculation was made with the structure factors from the test set.