Table 1. Data-merging statistics.
Reference values of unit-cell dimensions for IRELOH were obtained from Dai et al. (2010 ▸) and from Deffieu et al. (1977 ▸) for EPICZA. Values in parentheses correspond to the highest resolution shell, and data were truncated at approximately I/σ(I) > 1.0 and CC 1/2 > 50% (Karplus & Diederichs, 2012 ▸; Diederichs & Karplus, 2013 ▸), see also Fig. S4 in the supporting information.
| IRELOH | EPICZA | |
|---|---|---|
| Literature | ||
| Chemical formula | C16H18O5 | C18H16N2O6S2·H2O |
| Space group | P212121 | P212121 |
| Unit-cell dimensions | ||
| a, b, c (Å) | 8.06, 10.00, 17.73 | 11.11, 12.61, 13.49 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Data integration | ||
| Number of crystals† | 3 | 4 |
| Space group | P212121 | P212121 |
| Unit-cell dimensions | ||
| a, b, c (Å) | 8.090 (2), 9.940 (2), 17.700 (4) | 11.080 (2), 12.580 (2), 13.440 (3) |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 17.60–0.82 (0.85–0.82) | 12.63–0.83 (0.85–0.83) |
| I/σ(I) | 6.47 (2.50) | 5.93 (1.45) |
| CC 1/2 (%) | 98.2 (46.2) | 98.6 (67.7) |
| R merge (%) | 16.6 (50.0) | 20.6 (28.6) |
| R meas (%) | 18.5 (61.2) | 22.2 (39.8) |
| Completeness (%) | 84.6 (78.9) | 89.6 (36.4) |
| Reflections | 6096 (352) | 12039 (70) |
| Unique observations | 1332 (135) | 1761 (59) |
†
See Tables S2 and S3 in the supporting information for the data-processing statistics of the individual crystal data sets.