Table 1.
Data collection and refinement statisticsa
| Statistic | Value for TGEV nsp1 |
|
|---|---|---|
| Data collection | Native | Pt |
| Beamline | ID23eh2 (ESRF) | ID14eh4 (ESRF) |
| Wavelength (Å) | 0.873 | 1.072 |
| Space group | P1 | P1 |
| Cell axial lengths (Å) | 35.4, 36.0, 42.2 | 35.6 36.1 42.7 |
| Cell angles (°) | 91.3, 109.1, 94.2 | 90.9, 109.4, 93.9 |
| Resolution range (Å) | 27.4–1.5 (1.58–1.50) | 40.3–2.5 (2.64–2.5) |
| No. of reflections measured | 122,299 (17,500) | 167,992 (24,887) |
| No. of unique reflections | 30,811 (4,441) | 6,888 (9,98) |
| Avg multiplicity | 4.0 (3.9) | 24.4 (24.9) |
| Anomalous avg multiplicity | 12.0 (12.3) | |
| Completeness (%) | 96.6 (95.4) | 99.6 (99.8) |
| Anomalous completeness (%) | 99.4 (99.8) | |
| Rmerge | 0.056 (0.476) | 0.079 (0.263) |
| 〈I/σI〉 | 14.3 (3.0) | 45.5 (19.7) |
| Refinement | ||
| Resolution range (Å) | 26.1–1.5 | |
| No. of reflections used in working set | 31,262 | |
| No. of reflections for Rfree calculation | 1,535 | |
| R (%) | 17.5 | |
| Rfree (%) | 20.9 | |
| No. of nonhydrogen atoms | 1,718 | |
| No. of solvent waters | 207 | |
| Mean B factor (Å2) | 23.3 | |
| Ramachandran plot outliers (%)b | 0.0 | |
| RMSD from ideal bond length (Å)c | 0.01 | |
| RMSD from ideal bond angle (°)b | 1.06 | |
a
Values in parentheses refer to the outer resolution shell. Data collection statistics were calculated using Scala, part of the CCP4 software program suite (30, 31). Refinement statistics, except for Ramachandran outliers, were calculated using Buster-TNT (39).
b
Calculated using a strict-boundary Ramachandran plot definition (51).
c
Root mean square deviation; ideal values from Engh and Huber (52).