Table 1.
Data collection statistics | |
Resolution, Å | 12.8–1.7 |
Measured reflections | 260,633 |
Unique reflections | 25,290 |
Completeness of data, %* | 97.6 (85.6) |
Rmerge, %*† | 4.7 (21.7) |
〈I/σI〉* | 11.8 (3.2) |
Multiplicity* | 4.9 (4.4) |
Refinement statistics | |
Resolution, Å | 12.8–1.7 |
R factor/free R factor, %, F > 0‡ | 18.0/22.4 |
rmsd bond length, Å | 0.016 |
rmsd bond angle, deg | 2.7 |
rmsd, root-mean-square deviation.
Values given in parentheses are for the highest resolution shell.
Agreement between intensities of repeated measurements of the same reflections and can be defined as: Σ(Ih,i − 〈Ih〉)/ΣIh,i, where Ih,i are individual values and 〈Ih〉 is the mean value of the intensity of reflection h.
The free R factor was calculated with the 10% of data omitted from the refinement.