TABLE 1.
Crystallographic data and refinement statistics for Ara h 8
Values in parenthesis refer to the highest resolution shell. AU, asymmetric unit.
| PDB 4M9B (apo) | PDB 4M9W (MES) | PDB 4MA6 (epicatechin) | PDB 4MAP (heated) | |
|---|---|---|---|---|
| Data collection | ||||
| Wavelength (Å) | 0.98 | 0.98 | 0.98 | 0.98 |
| Unit cell (Å) | a = 40.9, b = 88.0, c = 42.9 | a = 40.2, b = 87.5, c = 42.3 | a = 40.6, b = 89.0, c = 42.7 | a = 40.9, b = 87.1, c = 42.9 |
| Unit cell (degrees) | α = γ = 90, β = 96.8 | α = γ = 90, β = 95.8 | α = γ = 90, β = 96.6 | α = γ = 90, β = 96.7 |
| Space group | P21 | P21 | P21 | P21 |
| Solvent content (%) | 45 | 45 | 43 | 45 |
| Protein chains in AU | 2 | 2 | 2 | 2 |
| Resolution range (Å) | 50.0–1.60 | 50.0–1.95 | 50.0–2.0 | 50.0–1.90 |
| Highest resolution shell (Å) | 1.63-1.60 | 1.98-1.95 | 2.03-2.00 | 1.93-1.90 |
| Unique reflections | 39,702 (1979) | 21,429 (1081) | 20,539 (1049) | 23,735 (1192) |
| Redundancy | 3.7 (3.7) | 4.1 (3.9) | 4.1 (3.7) | 3.1 (3.0) |
| Completeness (%) | 99.7 (99.9) | 100 (99.6) | 99.9 (99.0) | 99.6 (99.8) |
| Rmerge (%) | 0.045 (0.691) | 0.052 (0.364) | 0.050 (0.566) | 0.048 (0.360) |
| Average I/σ(I) | 38.1 (2.3) | 35.9 (2.9) | 25.0 (2.3) | 29.4 (2.8) |
| Refinement | ||||
| R (%) | 18.0 | 20.5 | 19.2 | 19.7 |
| Rfree (%) | 22.2 | 24.8 | 24.8 | 25.2 |
| Mean B value (Å2) | 30.7 | 42.9 | 37.7 | 36.0 |
| B from Wilson plot (Å2) | 25.5 | 33.4 | 30.7 | 27.6 |
| Root mean square deviation bond lengths (Å) | 0.02 | 0.02 | 0.02 | 0.02 |
| Root mean square deviation bond angles (degrees) | 2.1 | 1.8 | 1.9 | 1.9 |
| No. of amino acid residues | 312 | 312 | 312 | 312 |
| No. of water molecules | 351 | 137 | 155 | 209 |
| Ramachandran plot | ||||
| Most favored regions (%) | 94.2 | 93.4 | 93.4 | 93.8 |
| Additional allowed regions (%) | 5.0 | 6.6 | 6.2 | 5.4 |