TABLE 3.
Crystallographic data and refinement statistics for Amb a 8, Amb a 8·poly(l-Pro)14, Amb a 8·poly(l-Pro)10, and Art v 4
Values in parenthesis refer to the highest resolution shell. AU, asymmetric unit.
| PDB code | 5EM1 | 5EV0 | 5EVE | 5EM0 |
|---|---|---|---|---|
| Structure | Amb a 8 | Amb a 8 + poly (l-Pro)14 | Amb a 8 + poly (l-Pro)10 | Art v 4 |
| Data collection | ||||
| Wavelength (Å) | 0.98 | 0.98 | 1.0 | 0.98 |
| Unit cell parameters | ||||
| a, b, c (Å) | 32.2, 58.5, 60.6 | 55.1, 40.3, 60.63 | 35.5, 40.4, 42.0 | 58.1, 59.2, 32.6 |
| α,β, γ(degrees) | α = β = γ = 90 | α = γ = 90, β = 104.4 | α = γ = 90, β = 91.9 | α = β = γ = 90 |
| Space group | P212121 | P21 | P21 | P21212 |
| Solvent content (%) | 39 | 46 | 42 | 37 |
| Protein chains in AU | 1 | 2 | 1 | 1 |
| Resolution range (Å) | 50.0–1.45 | 50.0–2.10 | 50.0–2.55 | 50.0–1.10 |
| Highest resolution shell (Å) | 1.48–1.45 | 2.14–2.10 | 2.59–2.55 | 1.12–1.10 |
| Unique reflections | 20,925 (1015) | 14,967 (717) | 3959 (179) | 44,768 (2084) |
| Redundancy | 7.2 (4.3) | 3.4 (3.0) | 3.4 (2.8) | 4.3 (4.0) |
| Completeness (%) | 99.9 (98.0) | 98.4 (92.4) | 97.1 (91.3) | 96.4 (90.8) |
| Rmerge | 0.065 (0.350) | 0.079 (0.427) | 0.081 (0.452) | 0.051 (0.724) |
| Rpim | 0.026 (0.185) | 0.050 (0.285) | 0.51 (0.301) | 0.028 (0.407) |
| Rmeas | 0.070 (0.398) | 0.094 (0.515) | 0.096 (0.545) | 0.058 (0.835) |
| Average I/σ(I) | 32.2 (2.5) | 22.7 (2.7) | 23.3 (2.5) | 36.8 (2.1) |
| Refinement | ||||
| Rwork (%) | 14.2 | 19.3 | 20.0 | 16.5 |
| Rfree (%) | 16.5 | 23.4 | 23.3 | 19.0 |
| Mean B value (Å2) | 14.6 | 36.1 | 39.4 | 14.5 |
| B from Wilson plot (Å2) | 15.2 | 36.6 | 59.6 | 11.5 |
| RMSD bond lengths (Å) | 0.02 | 0.02 | 0.01 | 0.02 |
| RMSD bond angles (degrees) | 2.3 | 1.8 | 1.2 | 2.1 |
| No. of amino acid residues | 135 | A = 134, B = 133 | 132 | 134 |
| No. of water molecules | 201 | 80 | 8 | 213 |
| Ramachandran plot | ||||
| Most favored regions (%) | 96.6 | 97.5 | 97.1 | 96.9 |
| Additional allowed regions (%) | 3.4 | 2.5 | 2.9 | 3.1 |