TABLE 1.
X-ray Data Collection Statistics.
|
BthII1283 SAH Br |
BthII1283 SAH |
BthII1283 SAH 1,6-DDMT |
|
|---|---|---|---|
| Beamline | CHESS F1 | APS 24-ID-C | CHESS A1 |
| λ (Å) | 0.9179 | 0.9793 | 0.9759 |
| Space group | P61 | P61 | P61 |
| a (Å) | 111.7 | 112.3 | 112.7 |
| c (Å) | 78.3 | 78.2 | 78.4 |
| Resolution of highest shell (Å) | 1.80–1.83 | 1.39–1.44 | 1.77–1.83 |
| Reflections | 796,613 | 543,988 | 185,550 |
| Unique reflections | 51,464; 38,043a | 112,155 | 54,274 |
| Redundancy | 15.5 (10.2)b | 4.9 (3.7) | 3.4 (3.0) |
| % Complete | 99.9 (99.6) | 99.5 (98.1) | 98.1 (85.9) |
| <I>/<σI>c | 21.4 (1.4) | 26.7 (2.2) | 17.3 (1.9) |
| <I/σI> | 19.7 | 14.0 (2.2) | 12.6 (2.6) |
| Rmerge (%) | 11.9 | 4.7 (49.0) | 5.8 (37.9) |
a
Number of Bijvoet pairs
b
Values in parentheses are associated with the highest resolution shell
c
Average intensity divided by average error in intensity.