Table 1. Data collection and processing.
Values in parentheses are for the outer shell.
| Crystal | I | II |
|---|---|---|
| Wavelength () | 1.0332 | 1.0332 |
| Detector | MAR 325 CCD | MAR 325 CCD |
| Crystal-to-detector distance (mm) | 280 | 420 |
| Total rotation range () | 180 | 90 |
| Space group | C2 | P43 |
| a, b, c () | 165.2, 39.0, 101.1 | 85.3, 85.3, 138.7 |
| , , () | 90, 116.7, 90 | 90, 90, 90 |
| Resolution range () | 502.0 (2.072.00) | 503.0 (3.113.00) |
| No. of unique reflections | 36385 (3154) | 19910 (1970) |
| Completeness (%) | 93.0 (82.7) | 99.9 (99.9) |
| Multiplicity | 4.9 (4.4) | 3.9 (3.8) |
| Solvent content (%) | 42 | 66 |
| I/(I) | 19.7 (5.6) | 13 (2.2) |
| R merge † | 0.038 (0.22) | 0.10 (0.48) |
| CC1/2 ‡ | 0.999 (0.978) | 0.997 (0.811) |
| Overall B factor from Wilson plot (2) | 29.6 | 77.8 |
†
R
merge = 
, where Ii(hkl) is the ith measurement of reflection hkl and I(hkl) is the weighted mean of all measurements of reflection hkl.
‡
CC1/2 is the Pearson correlation coefficient between random half data sets (Diederichs Karplus, 2013 ▶).