Table 2. SFX data-collection and refinement statistics.
| Data set | A2A | Thaumatin | Thaumatin | |||
|---|---|---|---|---|---|---|
| All | 50000 | All | 50000 | All | 20000 | |
| Wavelength, photon energy (Å, keV) | 2.713, 4.57 | 2.046, 6.06 | 2.713, 4.57 | |||
| Temperature (K) | 297 | 297 | 297 | |||
| Space group | C2221 | P41212 | P41212 | |||
| Unit-cell dimensions a, b, c (Å) | 40.34 ± 0.08, 180.66 ± 0.37, 143.05 ± 0.33 | 58.32 ± 0.13, 58.32 ± 0.11, 150.90 ± 0.24 | 58.50 ± 0.14, 58.50 ± 0.14, 151.25 ± 0.24 | |||
| No. of collected patterns | 2251787 | — | 1169996 | — | 1476000 | — |
| No. of indexed patterns (% of collected) | 199136 (8.8) | 50000 | 271609 (23.2) | 50000 | 242578 (16.4) | 20000 |
| No. of unique reflections | 29351 | 29281 | 36568 | 33828 | 15488 | 15488 |
| Resolution (Å)† | 35.71–2.65 (2.71–2.65) | 35.71–2.65 (2.71–2.65) | 24.39–1.95 (2.00–1.95) | 24.39–2.00 (2.05–2.00) | 35.71–2.65 (2.71–2.65) | 35.71–2.65 (2.71–2.65) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) | 100 (100) | 100 (100) | 100 (100) |
| Average redundancy | 858 (293) | 193 (13) | 1149 (280) | 188 (13) | 1292 (384) | 125 (37) |
| CC1/2 | 0.999 (0.707) | 0.997 (0.453) | 0.999 (0.732) | 0.998 (0.451) | 0.999 (0.864) | 0.995 (0.856) |
| CC† | 0.999 (0.910) | 0.999 (0.790) | 0.999 (0.919) | 0.999 (0.788) | 0.999 (0.963) | 0.999 (0.961) |
| CCano | 0.568 (0.086) | 0.318 (0.073) | 0.640 (0.279) | 0.296 (−0.009) | 0.877 (0.207) | 0.387 (0.049) |
| Overall 〈I/σ(I)〉 | 23.29 (0.70) | 12.70 (0.97) | 23.96 (0.65) | 11.81 (1.17) | 34.97 (0.99) | 11.14 (0.79) |
| R split (%)‡ | 2.26 (135.73) | 4.61 (109.68) | 1.97 (134.86) | 4.81 (95.33) | 1.72 (75.81) | 5.93 (111.57) |
| Refinement | ||||||
| Resolution (Å) | 34.50–2.65 | 34.50–2.65 | 23.15–1.95 | 23.15–2.00 | 31.98–2.65 | 31.98–2..65 |
| Number of reflections used in refinement | 29238 | 29312 | 36026 | 33556 | 14496 | 14552 |
| R work/R free | 0.1974/0.2203 | 0.1939/0.2210 | 0.1441/0.1681 | 0.1393/0.1692 | 0.1503/0.1870 | 0.1529/0.1962 |
| Number of atoms | 3286 | 3286 | 1622 | 1656 | 1563 | 1563 |
| Protein | 2998 | 2998 | 1558 | 1558 | 1553 | 1553 |
| Ligand | 288 | 288 | 10 | 10 | 10 | 10 |
| Water | 0 | 0 | 54 | 79 | 0 | 0 |
| Overall B factor (Å2) | 117.6 | 96.6 | 56.0 | 44.6 | 85.9 | 86.2 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.011 | 0.010 | 0.007 | 0.008 | 0.008 | 0.008 |
| Bond angles (°) | 1.664 | 1.593 | 0.817 | 0.978 | 0.932 | 0.931 |
| Ramachandran plot (%) | ||||||
| Most favoured | 97.66 | 97.66 | 98.54 | 97.56 | 96.59 | 96.59 |
| Additionally allowed | 2.34 | 2.34 | 1.46 | 2.44 | 3.41 | 3.41 |
| Disallowed | 0 | 0 | 0 | 0 | 0 | 0 |
†
Numbers in parentheses refer to the highest resolution shell.
‡
