Table 1. Collection and processing of data sets from derivatized and native FUT1 crystals.
Values in parentheses are for the outer shell.
| Ta6Br12 derivative | Native | |||
|---|---|---|---|---|
| IpD | IpR | Form A | Form B | |
| Diffraction source | ID29, ESRF | ID29, ESRF | ID29, ESRF | ID29, ESRF |
| Wavelength (Å) | 1.2540 | 1.2549 | 0.9762 | 1.2398 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Detector | Pilatus 6M-F | Pilatus 6M-F | Pilatus 6M-F | Pilatus 6M-F |
| Crystal-to-detector distance (mm) | 464.5 | 464.1 | 328.2 | 439.3 |
| Rotation range per image (°) | 0.05 | 0.05 | 0.1 | 0.1 |
| Total rotation range (°) | 360 | 360 | 224 | 360 |
| Exposure time per image (s) | 0.02 | 0.02 | 0.02 | 0.02 |
| Space group | P21 | P21 | P21 | P21 |
| a, b, c (Å) | 87.6, 84.5, 150.3 | 87.6, 84.6, 150.4 | 87.7, 85.3, 150.3 | 82.1, 79.5, 87.1 |
| β (°) | 96.3 | 96.2 | 96.3 | 115.4 |
| Mosaicity (°) | 0.10 | 0.10 | 0.07 | 0.08 |
| Resolution range (Å) | 48.9–2.90 (3.00–2.90) | 49.8–2.90 (2.99–2.90) | 49.1–1.95 (1.98–1.95) | 45.1–2.75 (2.90–2.75) |
| Total No. of reflections | 332062 (30113) | 332544 (30694) | 684651 (33347) | 181645 (26982) |
| No. of unique reflections | 48440 (4386) | 48541 (4377) | 160187 (7884) | 25970 (3734) |
| Completeness (%) | 99.5 (98.6) | 99.4 (98.1) | 99.8 (99.8) | 98.0 (97.5) |
| Anomalous completeness (%) | 99.0 (97.5) | 98.9 (97.9) | — | — |
| Multiplicity | 6.9 (6.9) | 6.9 (7.0) | 4.3 (4.2) | 7.0 (7.2) |
| Anomalous multiplicity | 3.5 (3.5) | 3.5 (3.6) | — | — |
| 〈I/σ(I)〉 | 16.1 (5.1) | 20.6 (7.1) | 15.4 (2.4) | 12.8 (2.0) |
| R r.i.m. | 0.104 (0.423) | 0.073 (0.264) | 0.059 (0.610) | 0.113 (0.833) |
| Overall B factor from Wilson plot (Å2) | 36.6 | 37.5 | 30.7 | 46.8 |
| No. of sites | 4 | |||
| f′/f′′ (refined) | −24.0/14.9 | −9.1/12.8 | ||
| FOM (SHARP) | 0.17 | |||
| FOM (RESOLVE) | 0.66 | |||