Table 1. Data-collection statistics.
Values in parentheses are for the outermost resolution shell.
Crystal | Form I | Form II |
---|---|---|
Wavelength (Å) | 0.97799 | 0.97800 |
Space group | P21212 | P212121 |
Unit-cell parameters (Å) | a = 26.3, b = 144.3, c = 61.5 | a = 26.2, b = 121.3, c = 142.7 |
Resolution limits (Å) | 50.0–2.45 (2.54–2.45) | 50.0–2.70 (2.80–2.70) |
Observations | 57202 | 69252 |
Unique reflections | 9119 | 13423 |
Completeness (%) | 98.2 (81.6) | 99.4 (99.5) |
Average I/σ(I) | 8.8 (3.9) | 6.2 (3.3) |
Average redundancy | 6.3 (4.6) | 5.1 (5.0) |
Rsym† | 0.119 (0.424) | 0.131 (0.505) |
R
sym =
, where I
i is the ith measurement and 〈I(h)〉 is the weighted mean of all measurements of I(h).