TABLE 1.
Data collection and refinement statistics
| YesW/Rha | YesX | |
|---|---|---|
| Space group | P21 | P212121 |
| Unit cell parameters (Å) | a = 57.3, b = 105.9, c = 101.0, β = 94.8 | a = 72.9, b = 88.1, c = 99.3 |
| Data collection | ||
| Wavelength (Å) | 0.800 | 1.000 |
| Resolution limit (Å) | 50.0-1.32 (1.37-1.32)a | 50.0-1.65 (1.71-1.65) |
| Total reflections | 1,043,631 | 747,425 |
| Unique reflections | 280,440 | 77,151 |
| Redundancy | 3.8 (3.6) | 9.8 (9.1) |
| Completeness (%) | 97.6 (95.1) | 98.9 (97.4) |
| I/Sigma (I) | 13.0 (2.8) | 8.2 (4.1) |
| Rmerge (%) | 6.6 (33.8) | 9.4 (25.8) |
| Refinement | ||
| Final model | 1,164 (582 × 2) residues, 1,255 water molecules, 20 calcium ions, | 604 residues, 706 water molecules, 9 calcium ions, |
| 2 2-metyl-2,4-pentanediol, 7 rhamnose molecules | ||
| Resolution limit (Å) | 50.0-1.32 (1.35-1.32) | 37.2-1.65 (1.70-1.65) |
| Used reflections | 259,908 (18,169) | 72,365 (5,090) |
| Completeness (%) | 97.4 (92.2) | 98.7 (94.9) |
| Average B factor (Å2) | ||
| Protein | 14.1, 15.3 (molecule A, B) | 9.6 |
| Water | 28.9 | 23.1 |
| Calcium ions | 11.8 | 7.7 |
| 2-Metyl-2,4-pentanediol | 34.1 | |
| Rhamnose | 26.1 | |
| R factor (%) | 16.7 (23.3) | 16.2 (19.8) |
| Rfree (%) | 18.0 (25.8) | 18.4 (24.9) |
| Root mean square deviations | ||
| Bond (Å) | 0.006 | 0.007 |
| Angle (°) | 1.17 | 1.10 |
| Ramachandran plot (%) | ||
| Most favored regions | 89.3 | 89.3 |
| Additional allowed regions | 9.6 | 10.1 |
| Generously allowed regions | 1.0 | 0.6 |
a
The data for the highest shells are given in parentheses.