Table 1.
Crystallographic data and refinement statistics
| CARM128−140 | CARM128−507 | CARM1140−480 | SAH–CARM1140−480 | |
|---|---|---|---|---|
| Space group | P4121 2 | P622 2 | I222 | P21212 |
| Unit cell parameters | ||||
| a, b, c (Å) | 46.1, 46.1, 201.3 | 136.0, 136.0, 125.3 | 73.8, 98.1, 207.1 | 74.5, 98.2, 206.05 |
| Resolution (Å) | 42.0–1.69 (1.74–1.69) | 50–2.55 (2.63–2.55) | 30.0–2.4 (2.46–2.4) | 30.0–2.2 (2.25–2.20) |
| Unique reflections | 25 232 | 21 499 | 28 039 | 74 162 |
| Completeness (%) | 99.4 (99.9) | 99.1 (99.4) | 99.0 (95.0) | 99.5 (96.4) |
| Number of atoms | 1870 | 2785 | 5233 | 11 400 |
| Rcryst, Rfree (%)a | 20.5 (25.5) | 23.0 (26.9) | 20.5 (26.5) | 18.6 (23.9) |
| Bonds (Å)/angles (deg)b | 0.011/1.2 | 0.015/1.6 | 0.012/1.4 | 0.015/1.5 |
| Average B factor |
18.6 |
46.8 |
45.0 |
32.1 |
| Numbers in parentheses indicate statistics for the high-resolution data bin. | ||||
| aR=Σhkl∣Fobs−Fcalc∣/Σhkl Fobs where Fobs and Fcalc are the observed and calculated structure factor amplitudes for reflection hkl, applied to the work (Rfactor) and test (Rfree) sets, respectively. For each data set, the test set contains 5% of the data set. | ||||
| bR.m.s. deviations were calculated using Engh and Huber parameters (Engh and Huber, 1991). | ||||