Table 2. Diffraction data collection and refinement statistics for FAE and trypsin.
Numbers in parentheses are for the innermost and outermost shell, respectively.
| Protein | FAE | Trypsin-EDNA | Trypsin-fast |
|---|---|---|---|
| Data collection | |||
| Beamline | MASSIF-3 | MASSIF-3 | MASSIF-3 |
| Energy (keV) | 12.812 | 12.812 | 12.812 |
| Oscillation range (°) | 135 | 140 | 140 |
| Increment (°) | 0.05 | 0.1 | 0.2 |
| Images per second | 500 | 500 | 746 |
| Exposure time per image (ms) | 2.0 | 2.0 | 1.34 |
| Total collection time (s) | 5.4 | 2.8 | 0.93 |
| Angular speed (° s−1) | 25 | 50 | 149 |
| Flux transmission (%) | 1 | 1 | 3 |
| Resolution range (Å) | 48.9–1.80 (48.9–9.00, 1.84–1.80) | 43.8–1.43 (43.8–5.54, 1.48–1.43) | 43.8–1.43 (43.8–5.55, 1.48–1.43) |
| Space group | P212121 | P212121 | P212121 |
| Unit-cell dimensions (Å) | 65.5, 108.4, 112.9 | 54.3, 58.0, 66.9 | 54.3, 57.9, 66.9 |
| Unique reflections | 73998 (678, 4353) | 39219 (781, 3669) | 39193 (778, 3704) |
| R meas (%) | 11.7 (5.6, 97.9) | 9.7 (4.3, 156.4) | 10.0 (4.4, 171.9) |
| R p.i.m. (%) | 5.0 (2.4, 41.6) | 4.2 (1.9, 68.4) | 4.3 (2.0, 75.1) |
| 〈I/σ(I)〉 | 11.0 (32.2, 1.7) | 11.4 (31.6, 0.9) | 11.6 (32.3, 0.9) |
| σano | 1.113 (2.402, 0.732) | ||
| CC1/2 (%) | 99.6 (99.8, 75.0) | 99.8 (99.8, 47.0) | 99.8 (99.8, 43.0) |
| Completeness (%) | 98.5 (97.0, 98.4) | 99.0 (99.5, 95.9) | 99.1 (99.1, 97.2) |
| Multiplicity | 5.2 (4.3, 5.3) | 5.3 (4.8, 4.8) | 5.3 (4.7, 4.9) |
| Wilson B-factor (Å2) | 13.7 | 15.7 | 15.7 |
| Phasing and refinement | |||
| Resolution range (Å) | 48.9–1.80 | 43.8–1.43 | 43.8–1.43 |
| No. of reflections | 70226 | 37260 | 37232 |
| CCweak / CCall | 22.9 / 37.3 | ||
| Contrast original / inverted | 0.242 / 0.864 | ||
| No. of automatically built residues | |||
| SHELXE | 529 | ||
| ARP/WARP | 561 | ||
| R work / R free (%) | 17.5 / 20.0 | 17.7 / 19.8 | 18.5 / 20.6 |
| No. of protein atoms | 4588 | 1629 | 1629 |
| No. of water molecules | 438 | 232 | 232 |
| No. of ions and buffer molecules | 8 Cd, 1 glycerol | 1 Ca, 6 SO4, 1 benzamidine | 1 Ca, 6 SO4, 1 benzamidine |
| Mean B | 19.8 | 10.9 | 11.1 |
| R.m.s. deviations | |||
| Bond length (Å) | 0.012 | 0.013 | 0.013 |
| Bond angle (°) | 1.77 | 1.78 | 1.78 |
| PDB code | 6y8g | 6swv | |