Table 2. Data collection and processing.
Values in parentheses are for the outer shell.
| SeMet pPorM-T | ||||
|---|---|---|---|---|
| Native pPorM-T | Se peak | Se inflection | Se remote | |
| Diffraction source | ID23-1, ESRF | ID23-1, ESRF | ||
| Temperature (K) | 100 | 100 | ||
| Detector | PILATUS | PILATUS | ||
| Crystal-to-detector distance (mm) | 533.39 | 608.90 | ||
| Rotation range per image () | 0.1 | 0.1 | ||
| Total rotation range () | 115 | 130 | ||
| Exposure time per image (s) | 0.037 | 0.037 | ||
| Space group | P43212 | P43212 | ||
| a, b, c () | 77.0, 77.0, 228.6 | 77.4, 77.4, 226.9 | ||
| , , () | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | ||
| Resolution range () | 402.85 (3.02.85) | 503.10 (3.273.10) | ||
| Wavelength () | 0.97888 | 0.979109 | 0.979336 | 0.976256 |
| Mosaicity () | 0.06 | 0.07 | 0.07 | 0.08 |
| Total No. of reflections | 135682 (19234) | 118613 (17801) | 119876 (18048) | 120091 (17927) |
| No. of unique reflections | 16929 (2392) | 13029 (1831) | 13060 (1841) | 13069 (1834) |
| Completeness (%) | 99.9 (100.0) | 98.8 (98.8) | 98.8 (98.7) | 99.0 (98.8) |
| Multiplicity | 8.0 (8.0) | 9.1 (9.7) | 9.2 (9.8) | 9.2 (9.8) |
| I/(I) | 14.8 (2.2) | 13.2 (2.8) | 13.1 (2.5) | 16.8 (3.7) |
| R merge † (%) | 7.6 (76.4) | 9.0 (70.9) | 9.2 (81.4) | 7.3 (55.8) |
| CC1/2 ‡ | 99.9 (85.4) | 99.9 (85.1) | 99.7 (80.4) | 99.9 (89.9) |
| Overall B factor from Wilson plot (2) | 92.3 | 108.1 | 109.9 | 104.9 |
| Anomalous completeness (%) | 99.1 (99.3) | 99.2 (99.3) | 99.3 (99.3) | |
| Anomalous multiplicity | 5.1 (5.2) | 5.1 (5.3) | 5.1 (5.3) | |
†
R
merge = 
, where I
i(hkl) and I(hkl) are the observed individual and mean intensities of a reflection, respectively, 
is the sum over the individual measurements of a reflection and 
is the sum over all reflections.
‡
CC1/2 is the half data set correlation coefficient (Karplus Diederichs, 2012 ▶).