Table 1. Data-collection and processing statistics.
Values in parentheses are for the last resolution shell.
| APC5871 | APC35880 | BPTI | NaI-841 | p37n33 | Tp0655 | VAV | |
|---|---|---|---|---|---|---|---|
| Wavelength (Å) | 0.97940 | 0.97934 | 0.9090 | 1.7280 | 1.54178 | 1.54178 | 0.97874 |
| Beamline | 19-ID | 19-ID | X11 | 19-BM | R-AXIS IV/F-RE | R-AXIS IV/F-RE | 19-ID |
| Oscillation range per run (°) | 220† | 180 | 90 each | 180 | 400 | 636.9 | 240 each |
| Oscillation step (°) | 0.5 | 0.3 | 1st run, 0.5; 2nd run, 1.0; 3rd run, 2.0; 4th run, 3.0 | 0.6 | 0.5 | 0.3 | 1st run, 0.5; 2nd run, 0.5; 3rd run, 0.5 |
| No. of runs | 1 | 1 | 4 | 1 | 1 | 1 | 3 |
| Space group | P21 | I23 | P43212 | P41212 | P212121 | C2221 | P21 |
| Unit-cell parameters | |||||||
| a (Å) | 146.4 | 210.1 | 51.9 | 118.1 | 67.2 | 172.9 | 85.0 |
| b (Å) | 83.1 | 210.1 | 51.9 | 118.1 | 124.3 | 179.2 | 58.8 |
| c (Å) | 146.9 | 210.1 | 43.0 | 124.1 | 53.2 | 51.8 | 161.1 |
| α (°) | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 |
| β (°) | 90.8 | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 | 97.3 |
| γ (°) | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 |
| Resolution (Å) | 50.00–1.93 | 50.00–2.68 | 20.00–0.87 | 50.00–2.95 | 50.00–1.55 | 20.00–1.95 | 50.00–2.70 |
| Last resolution shell (Å) | 1.95–1.93 | 2.70–2.68 | 0.89–0.87 | 3.06–2.95 | 1.56–1.55 | 1.97–1.95 | 2.72–2.70 |
| No. of unique reflections | 242086 | 42946 | 46278 | 19110 | 61950 | 48357 | 42185 |
| Completeness (%) | 91.4 (40.4) | 100.0 (99.9) | 95.0 (88.8) | 99.0 (99.5) | 94.2 (88.2) | 81.9 (2.5) | 96.9 (71.5) |
| Rmerge‡ (%) | 4.1 (27.7) | 11.1 (70.6) | 2.4 (49.6) | 10.8 (77.1) | 3.0 (42.7) | 3.1 (46.4) | 8.0 (89.2) |
| 〈I/σ(I)〉§ | 14.0 (1.9) | 33.9 (4.5) | 101.9 (3.4) | 18.9 (2.1) | 102.0 (6.5) | 78.6 (1.9) | 30.8 (1.9) |
| Multiplicity of observation (overall/anomalous) | 2.00/1.2 | 21.6/11.1 | 8.7/4.6 | 8.6/4.6 | 15.3/8.0 | 20.2/10.7 | 14.1/7.3 |
†
Data-processing statistics represent only a 90° range of oscillation, since this was the oscillation range used for structure solution as discussed in §3.1.3.
‡
After correcting for radiation-induced specific changes.
§
The 〈I/σ(I)〉 value is calculated based on merged symmetrically equivalent observations.