Table 1.
Crystallographic Data Collection and Refinement Statistics
| Complex Antibody HIV-1 gp120 |
VRC-CH31d0219 93TH057 |
VRC-CH31d0219 93TH0573415v1 |
VRC-CH31d0219 93TH057KER2018_11 |
VRC01d45 KER2018_11 |
VRC01d45 ZM176.66 |
3BNC117d3 C1086 |
3BNC117d3 93TH0573415v1 |
VRC-PG20d23 93TH057 4LSU |
12A21d57 93TH057 |
|---|---|---|---|---|---|---|---|---|---|
| PDB accession code | 4LSP | 4LSQ | 4LSR | 4LSS | 4LST | 4LSV | 4JPV | 4LSU | 4JPW |
| Data collection | |||||||||
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | I422 | P212121 | C121 | P212121 |
| Cell constants | |||||||||
| a, b, c (Å) α, β, γ (°) | 67.4, 84.0, 175.7 90.0, 90.0, 90.0 | 66.6, 67.7, 221.1 90.0, 90.0, 90.0 | 64.9, 67.7, 220.1 90.0, 90.0, 90.0 | 54.6, 65.3, 259.1 90.0, 90.0, 90.0 | 68.11, 77.98, 200.35 90.0, 90.0, 90.0 | 191.6 191.6, 104.0 90.0, 90.0, 90.0 | 68.6, 66.9, 231.6 90.0, 90.0, 90.0 | 164.3, 66.3, 95.1 90.0, 108.3, 90.0 | 62.0, 66.0, 213.0 90.0, 90.0, 90.0 |
| Wavelength (Å) | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 |
| Resolution (Å) | 50.00-2.15 (2.23-2.15)* | 50.00-2.25 (2.29-2.25) | 50.00-2.28 (2.32-2.28) | 50.00-2.73 (2.79-2.73) | 50.00-2.54 (2.54-2.50) | 50.00-3.00 (3.05-3.00) | 50.00-2.80 (2.85-2.80) | 50.00-2.30 (2.34-2.30) | 50.00-2.88 (2.93-2.88) |
| Rmerge | 8.4 (51.9) | 11.6 (52.2) | 13.4 (60.2) | 12.7 (62.8) | 8.4 (33.7) | 12.0 (33.3) | 10.5 (62.1) | 9.5 (39.3) | 10.2 (48.4) |
| I / σI | 18.1 (1.9) | 17.0 (2.0) | 10.4 (2.1) | 13.8 (2.3) | 13.3 (2.1) | 24.8 (6.2) | 14.1 (1.8) | 20.0 (2.0) | 11.0/2.0 |
| Completeness (%) | 95.8 (71.6) | 98.6 (87.9) | 90.7 (75.0) | 90.6 (88.7) | 89.5 (46.4) | 99.1 (98.9) | 98.4 (89.9) | 90.7 (44.6) | 97.8 (86.3) |
| Redundancy | 5.7 (2.8) | 5.5 (4.4) | 5.1 (3.7) | 6.8 (3.6) | 3.7 (3.1) | 7.3 (7.5) | 4.1 (3.2) | 3.2 (1.7) | 3.6 (3.2) |
| Refinement | |||||||||
| Resolution (Å) | 2.15 | 2.25 | 2.28 | 2.73 | 2.50 | 3.00 | 2.80 | 2.30 | 2.88 |
| Unique reflections | 52,604 | 47,596 | 41,144 | 27,290 | 33,762 | 18,566 | 27,017 | 39,655 | 71,104 |
| Rwork / Rfree (%) | 18.6/22.1 | 19.2/22.9 | 19.4/25.8 | 19.2/26.3 | 19.0/24.0 | 26.5/29.8 | 19.9/25.9 | 17.9/23.4 | 20.6/26.4 |
| No. atoms | |||||||||
| Protein | 6175 | 6119 | 6082 | 6134 | 6175 | 6161 | 6120 | 6128 | 6144 |
| Ligand/ion | 76 | 18 | 15 | 37 | 0 | 5 | 27 | 36 | 15 |
| Water | 266 | 382 | 224 | 145 | 76 | 78 | 81 | 234 | 62 |
| B-factors (Å2) | |||||||||
| Protein | 63.8 | 57.9 | 76.5 | 46.5 | 140.4 | 86.6 | 46.5 | 78.2 | 64.0 |
| Ligand/ion | 75.4 | 75.5 | 94.6 | 57.0 | - | 64.7 | 75.5 | 70.3 | 57.2 |
| Water | 53.9 | 49.6 | 57.3 | 34.6 | 89.3 | 34.3 | 49.6 | 55.7 | 46.0 |
| rmsds | |||||||||
| Bond lengths (Å) | 0.004 | 0.008 | 0.005 | 0.005 | 0.004 | 0.002 | 0.004 | 0.008 | 0.002 |
| Bond angles (Å) | 0.858 | 0.863 | 0.854 | 0.891 | 0.896 | 0.567 | 0.876 | 1.147 | 0.619 |
| Ramachandran | |||||||||
| Most favored regions (%) | 96.9 | 96.9 | 96.0 | 94.4 | 97.3 | 93.4 | 93.8 | 93.9 | 96.2 |
| Additional allowed regions (%) | 2.7 | 3.0 | 3.3 | 4.7 | 2.4 | 5.8 | 4.9 | 5.8 | 3.6 |
| Disallowed regions (%) | 0.4 | 0.1 | 0.7 | 0.9 | 0.3 | 0.8 | 1.4 | 0.3 | 0.3 |
*
Values in parentheses are for highest-resolution shell.