Table 3. Data-collection and processing statistics.
Values in parentheses are for the outer shell.
| Diffraction source | P14 at PETRA III/DESY |
| Wavelength (Å) | 0.976 |
| Temperature (K) | 100 |
| Detector | PILATUS 6M |
| Crystal-to-detector distance (mm) | 266.6 |
| Rotation range per image (°) | 0.2 |
| Total rotation range (°) | 200 |
| Space group | C2221 |
| Unit-cell parameters (Å, °) | a = 55.13, b = 82.51, c = 156.98, α = β = γ = 90 |
| Resolution range (Å) | 50–1.65 (1.7–1.65) |
| Total No. of reflections | 168873 |
| No. of unique reflections | 43134 |
| Completeness (%) | 99.2 (99.1) |
| Multiplicity | 3.9 |
| 〈I/σ(I)〉† | 12 (1.2) |
| R meas ‡ (%) | 7.7 (134) |
| CC1/2 § (%) | 99.9 (35.3) |
| Overall B factor from Wilson plot (Å2) | 29.7 |
The mean I/σ(I) falls below 2.0 at 1.75 Å resolution.
R
meas is the redundancy-independent R factor as defined by Diederichs & Karplus (1997 ▶) and Weiss & Hilgenfeld (1997 ▶).
.
CC1/2 is defined as the correlation coefficient between two random half data sets, as described by Karplus & Diederichs (2012 ▶).