TABLE 3.
Summary of diffraction data
| Parameter (unit) | Valuea |
|---|---|
| Wavelength (Å) | 1.1000 |
| Resolution (Å) | 1.75 |
| No. of: | |
| Observations | 1,502,049 |
| Unique reflections | 65,526 |
| Completeness (%) | 99.5 (98.9) |
| Rmergeb (%) | 4.8 (40.2) |
| Avg I/σI | |
| Overall | 58.7 |
| Last shell | 15.9 |
a
Values in parentheses are for the last shell.
b
Rmerge = ΣI(κ) − 〈I〉/ΣI(κ), where I(κ) is the value of the κth measurement of the intensity of a reflection, 〈I〉 is the mean value of the intensity of that reflection, and the summation is of all the measurements.