TABLE 1.
Crystallographic data and refinement statistics
| Parameter (unit) | Valuea for:
|
||
|---|---|---|---|
| 2F5 Fab + 17-mer-gp41654-670 | 2F5 Fab + 11-mer-gp41660-670 | 2F5 Fab + 7-mer-gp41662-668 | |
| Crystallographic data | |||
| Space group | P212121 | P212121 | P212121 |
| Unit cell dimensions (Å) | |||
| a | 58.66 | 58.29 | 57.86 |
| b | 63.68 | 63.52 | 64.02 |
| c | 178.38 | 178.94 | 179.41 |
| Resolution (Å) | 50-2.20 (2.28-2.20) | 50-2.10 (2.18-2.10) | 20-2.00 (2.07-2.00) |
| Reflections (no.) | 204,793 | 254,046 | 175,644 |
| Unique reflections (no.) | 32,958 (2,538) | 38,349 (2,808) | 43,466 (4,039) |
| Completeness (%) | 96.0 (75.5) | 96.4 (72.4) | 97.1 (92.1) |
| I/σ | 14.5 (1.95) | 19.4 (1.57) | 12.5 (1.47) |
| Rsym (%)b | 12.6 (49.4) | 8.4 (45.1) | 8.9 (53.0) |
| Refinement statistics (F > 0) | |||
| Nonhydrogen atoms (no.) | |||
| Total | 4,156 | 3,991 | 3,915 |
| Peptide | 125 | 100 | 60 |
| Solvent | 610 | 470 | 434 |
| Resolution (Å) | 20-2.20 | 20-2.10 | 20-2.00 |
| Rcrystal (%)c | 18.12 | 20.05 | 19.87 |
| Rfree (%)cd | 22.22 | 23.33 | 22.58 |
| RMSD bond length (Å) | 0.0058 | 0.0057 | 0.0058 |
| RMSD bond angles (°) | 1.320 | 1.374 | 1.333 |
| Avg B factor (Å2) | |||
| Protein | 31.8 | 39.0 | 29.7 |
| Solvent | 63.6 | 54.8 | 46.1 |
a
Data in parentheses are for the highest-resolution shell.
b
Rsym = Σ|Iobs − Iavg|/ΣIavg.
c
R = Σhkl||Fobs| − |Fcalc||/Σhkl|Fobs|.
d
Test set comprised 10% of reflections.