Table 1.
Data collection and refinement statistics (molecular replacement)
| 6Y6C (scFv-4) | 6YMQ (scFv-4) | 6YYE (scFv-2) | |
|---|---|---|---|
| Data collection | |||
| Space group | P 41 2 2 | P 21 21 2 | I 2 2 2 |
| Cell dimensions | |||
| a, b, c (Å) | 111.66, 111.66, 232.20 | 167.51, 180.77, 125.51 | 113.94, 126.20, 225.01 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 100.63–2.26 (2.341–2.26) | 75.99–3.07 (3.18–3.07) | 110.07–3.36 (3.36–3.57) |
| Rmerge | 0.2129 (2.041) | 0.2811 (1.86) | 0.266 (1.55) |
| I/σI | 9.96 (1.25) | 4.2 (1.0) | 7.4 (1.7) |
| Completeness (%) | 99.80 (99.34) | 99.83 (99.90) | 92 (68.9) |
| Redundancy | 21.4 (14.3) | 6.4 (6.6) | 13.4 (12.7) |
| Wilson B factor | 39.44 | 69.70 | 68.7 |
| Refinement | |||
| Resolution (Å) | 2.26 | 3.07 | 3.36 |
| No. of reflections | 69,383 (6,776) | 71,714 (7,075) | 16,272 (70) |
| Rwork/Rfree | 0.191/0.216 | 0.2730/0.2871 | 0.298/0.328 |
| No. of atoms | |||
| Protein | 5368 | 15,625 | 5038 |
| Ligand/ion | 28 | 92 | 14 |
| Water | 375 | 13 | – |
| B factors | |||
| Protein | 42.31 | 88.15 | 91.39 |
| Ligand/ion | 67.13 | 90.45 | 91.5 |
| Water | 47.65 | 58.05 | – |
| RMSD | |||
| Bond lengths (Å) | 0.002 | 0.001 | 0.003 |
| Bond angles (°) | 0.51 | 0.40 | 0.56 |
| Solvent (%) | 73.85 | 69 | 77.18 |
| Average B factor (Å2) | 42.0 | 88.14 | 91.0 |
| Anisotropy | 0.484 | 0.641 | 0.041 |
RMSD, root-mean-square deviation.