Table 1. Data-collection and refinement statistics for SiaP structures.
Values in parentheses are for the highest resolution shell. All coordinates and data have been submitted to the Protein Data Bank.
| Fn-SiaP | Pm-SiaP | Vc-SiaP | |
|---|---|---|---|
| Resolution range () | 41.842.50 (2.652.50) | 85.521.57 (1.651.57) | 11.731.45 (1.5021.45) |
| Wavelength | 1.00 | 1.00 | 0.9793 |
| Space group | P212121 | P212121 | I222 |
| Unit-cell parameters | |||
| a () | 41.84 | 42.64 | 74.98 |
| b () | 58.73 | 77.76 | 82.32 |
| c () | 111.67 | 85.52 | 119.35 |
| = = () | 90 | 90 | 90 |
| Total reflections | 61560 | 248102 | 394752 |
| Unique reflections | 10012 | 40254 | 65409 (6477) |
| Multiplicity | 6.1 (6.4) | 6.2 (5.3) | 6.04 (5.97) |
| Completeness (%) | 99.6 (99.9) | 99.2 (95.7) | 99.7 (100.00) |
| Mean I/(I) | 13.6 (7.8) | 13.1 (2.3) | 8.9 (2.0) |
| Wilson B factor (2) | 26.3 | 20.3 | 24.6 |
| R merge | 0.09 (0.19) | 0.09 (0.44) | 0.07 (0.65) |
| R factor | 0.21 (0.26) | 0.17 (0.21) | 0.18 (0.32) |
| R free | 0.25 (0.30) | 0.20 (0.25) | 0.22 (0.34) |
| No. of atoms | |||
| Total | 2573 | 2611 | 2790 |
| Macromolecules | 2411 | 2410 | 2458 |
| Ligands | 21 | 21 | 6 |
| Water | 141 | 180 | 320 |
| No. of protein residues | 301 | 309 | 307 |
| R.m.s.d., bonds () | 0.002 | 0.01 | 0.011 |
| R.m.s.d., angles () | 0.537 | 1.27 | 1.24 |
| Ramachandran favoured (%) | 99 | 100 | 99 |
| Ramachandran outliers (%) | 0 | 0 | 0 |
| Average B factor (2) | |||
| Overall | 26.18 | 22.63 | 29.40 |
| Macromolecules | 26.17 | 22.26 | 28.00 |
| Neu5Ac | 22.52 | 14.95 | |
| Solvent | 25.96 | 28.50 | 40.10 |
| PDB code | 4mnp | 4mmp | 4mag |