Table 1. Diffraction data collection and refinement statistics for P[6] BM11596 VP8* and P[6] BM11596 in complex with LNFP I.
| P[6] BM11596 VP8* | P[6] BM11596 VP8*/LNFP I | |
|---|---|---|
| PDB ID | 6NIW | 6OAI |
| Crystal parameters | ||
| Space group | P 1 21 1 | P 1 21 1 |
| Unit cell parameters | ||
| a; b; c (Å) | 56.69, 76.00, 73.88 | 56.69, 75.87, 78.93 |
| α; β; γ (°) | 90.00, 91.89, 90.00 | 90.00, 91.86, 90.00 |
| Data Collection | ||
| Wavelength (Å) | 0.97931 | 0.97931 |
| Rmerge | 0.039 (0.461)a | 0.065 (0.316) |
| Resolution (Å) | 73.84–1.55 (1.63–1.55) | 74.89–1.90 (2.00–1.90) |
| Unique reflections | 87179 (12671) | 48808 (7016) |
| Mean [(I)/σ(I)] | 13.3 (2.4) | 12.4 (3.0) |
| Completeness | 95.8 (95.4) | 97.3 (96.4) |
| Multiplicity | 3.4 (3.4) | 3.4 (3.2) |
| Refinement | ||
| Resolution (Å) | 73.84–1.55 (1.59–1.55) | 74.89–1.90 (2.00–1.90) |
| R-work | 0.199 | 0.197 |
| R-Free | 0.233 | 0.249 |
| Number of protein atoms | 5186 | 5188 |
| Number of amino acid residues | 633 | 633 |
| number of Ligands | 2 (PEG) | 1 (LNFP I) |
| number of Water molecules | 157 | 148 |
| Mean B-values | ||
| Protein | 25.30 | 21.57 |
| Ligands | 37.39 | 34.36 |
| Solvent | 27.68 | 18.71 |
| RMS deviation | ||
| Bond lengths (Å) | 0.014 | 0.014 |
| Bond angles (°) | 1.546 | 1.563 |
| Ramachandran statistics (%) | ||
| Preferred regions | 96.20 | 95.84 |
| Allowed regions | 3.80 | 4.16 |
| Outliers | 0 | 0 |
a Values in parentheses are for highest-resolution shell.