Table 1.
Data collection and refinement statistics.
| Data collection | TNF–VHH#1 | TNF–VHH#2 | TNF–VHH#3 |
|---|---|---|---|
| Protein Data Base | 5m2i | 5m2j | 5m2m |
| Source | ESRF ID14-1 | ESRF ID14-1 | ESRF ID14-3 |
| Space group | P212121 | P63 | C2 |
| Cell (Å), angle (°) | a = 110.3, b = 117.4, c = 141.9 | a = b = 87.3, c = 62.7 | a = 145.4, b = 83.8, c = 150.1, β = 128.8 |
| No. monomers in the AU | 6 | 1 | 6 |
| Resolution limits (Å) | 50–2.15 (2.2–2.15) | 50–1.9 (1.95–1.9) | 30.0–2.3 (2.42–2.3) |
| Rmerge | 0.127 (1.11) | 0.035 (0.10) | 0.09 (0.32) |
| CC1/2 | 0.997 (0.72) | 0.999 (0.98) | 0.999 (0.96) |
| Unique reflections | 100,770 (7,354) | 21,089 (1,499) | 62,613 (9,101) |
| Mean [(I)/SD(I)] | 8.8 (1.5) | 23.5 (11) | 11.2 (4.1) |
| Completeness (%) | 99.5 (95.6) | 97.9 (94.6) | 99.9 (99.9) |
| Multiplicity | 4.15 (4.0) | 2.9 (2.7) | 4.1 (4.0) |
| Refinement | |||
| Resolution (Å) | 46.5–2.15 (2.21–2.15) | 48.3–1.9 (2.0–1.9) | 30.0–2.3 (2.36–2.3) |
| Number of reflections | 100,502 (2,376) | 21,089 (2,723) | 62,613 (4,594) |
| Number of protein/water atoms | 12,521/747 | 1,966/351 | 12,810/711 |
| Test set reflections | 5,026 (369) | 1,045 | 2,988 (231) |
| Rwork/Rfree | 0.208/0.238 (0.234/0.258) | 0.16/0.196 (0.16/20.0) | 0.211/0.248 (0.212/0.244) |
| RMSD bonds (Å)/angles (°) | 0.008/1.17 | 0.010/1.11 | 0.008/1.11 |
| B-Wilson/B-mean (Å) | 36.5/44.2 | 15.6/19.8 | 35.1/44.5 |
| Ramachandran: preferred/allowed/outliers (%) | 96.4/3.1/0.5 | 97.6/2.4/0 | 95.8/3.7/0.5 |
Numbers between brackets refer to the highest resolution bin.