Table 2. Data collection and refinement statistics of thaumatin collected at 100 and 293 K (in situ).
Statistics for the highest-resolution shell are shown in parentheses.
| Data collection | |||
| Energy (keV) | 12.67 | 12.7 | 17.5 |
| Temperature (K) | 100 | 293 (in situ) | 293 (in situ) |
| Resolution range (Å) | 50–1.08 (1.12–1.08) | 50–1.5 (1.53–1.5) | 50–1.5 (1.53–1.5) |
| Space group | P41212 | P41212 | P41212 |
| Unit cell (Å, °) | 58.0, 58.0, 150.7, 90, 90, 90 | 58.6, 58.6, 151.6, 90, 90, 90 | 58.6, 58.6, 151.5 90, 90, 90 |
| Unique reflections | 99222 (6841) | 42124 (2031) | 39794 (1988) |
| Multiplicity | 3.6 (1.6) | 3.6 (3.5) | 3.4 (3.4) |
| Completeness (%) | 89.8 (63.5) | 98.2 (98.4) | 92.6 (96.7) |
| Mean 〈I/σ(I)〉 | 11.8 (0.8) | 5.7 (1.0) | 7.2 (1.3) |
| Wilson B factor (Å2) | 11.4 | 15.2 | 12.4 |
| (I/σ)asymptotic † | 13.3 | 8.2 | 12.3 |
| R p.i.m. (%)‡ | 2.9 (54.4) | 7.1 (71.2) | 5.7 (51.8) |
| CC* | 0.996 (0.857) | 0.99 (0.39) | 0.99 (0.6) |
| Structure refinement | |||
| R work (%) | 14.8 (47.0) | 13.0 (29.6) | 13.8 (26.4) |
| R free (%) | 16.6 (45.4) | 16.7 (35.3) | 16.7 (29.0) |
| No. of non-H atoms | 1806 | 1724 | 1725 |
| Macromolecule | 1600 | 1594 | 1594 |
| Tartrate/glycerol | 34 | 10 | 10 |
| Water | 172 | 120 | 121 |
| R.m.s.d. (bonds, Å) | 0.017 | 0.014 | 0.01 |
| R.m.s.d. (angles, o) | 1.8 | 1.6 | 1.4 |
| Ramachandran plot (%) | |||
| Favored | 98.6 | 98.6 | 98.6 |
| Allowed | 1.4 | 1.4 | 1.4 |
| Average B factor (Å2) | |||
| Macromolecules | 16.8 | 21.7 | 19.5 |
| Tartrate/glycerol | 29.0 | 19.7 | 17.5 |
| Solvent | 33.0 | 22.4 | 30.7 |
| Diffraction data | https://doi.org/10.15785/SBGRID/544 | https://doi.org/10.15785/SBGRID/546 | https://doi.org/10.15785/SBGRID/547 |
| PDB code | 6fj6 | 6fj8 | 6fj9 |