TABLE 1.
Statistics of crystallographic data
Values in parentheses are for the highest resolution shell.
| Man-O-methyl | Man-O-Ser | Man-O-Thr | Glc-(β1,3)-Glc | Man-(α1,3)-Man | |
|---|---|---|---|---|---|
| Crystallographic data | |||||
| Space group | P21212 | P21212 | P21212 | P21212 | P21212 |
| Unit cell parameters a,b,c (Å) | 58.19, 73.05, 30.46 | 58.88, 73.08, 30.19 | 58.40, 73.02, 30.40 | 58.22, 73.09, 30.45 | 58.32, 73.19, 30.50 |
| Resolution (Å) | 50.00–2.80 (2.85–2.80) | 50.00–2.10 (2.14–2.10) | 50.00–2.70 (2.75–2.70) | 50.00–2.00 (2.03–2.00) | 50.00–1.90 (1.93–1.90) |
| Rmerge | 17.0 (51.6) | 13.4 (50.9) | 10.0 (34.5) | 9.0 (36.2) | 12.1 (52.6) |
| Mean (I/σ(I)) | 10.8 (4.1) | 14.5 (3.6) | 17.5 (4.8) | 19.6 (4.1) | 14.8 (2.6) |
| Completeness (%) | 99.7 (100.0) | 99.9 (100.0) | 98.3 (100.0) | 99.2 (98.5) | 99.9 (99.4) |
| Number of unique reflections | 3500 | 8123 | 3909 | 9347 | 10860 |
| Average multiplicity | 6.7 (6.8) | 6.9 (6.9) | 6.8 (6.6) | 7.0 (7.1) | 7.0 (6.5) |
| Refinement statistics | |||||
| Number of reflections used for refinement | 3315 | 7269 | 3660 | 8806 | 10284 |
| Reflections marked for Rfree | 150 | 352 | 170 | 442 | 521 |
| Number of atoms (protein/ligand and ion/solvent) | 1084/15/32 | 1084/20/114 | 1084/21/51 | 1084/25/135 | 1084/25/155 |
| Rwork/Rfree | 22.1/28.5 | 18.6/23.5 | 21.7/28.8 | 18.9/22.7 | 18.3/23.4 |
| Average B-factor (Å2) | 30.08 | 20.36 | 27.43 | 20.84 | 16.44 |
| Average B-factor for carbohydrate (Å2) | 36.4 | 30.1 | 48.2 | 35.9 | 28.5 |
| Root mean square deviation bond length (Å) | 0.006 | 0.008 | 0.005 | 0.007 | 0.008 |
| Root mean square deviation bond angle (°) | 0.89 | 1.07 | 0.83 | 1.05 | 1.13 |
| Ramachandran plot (%) | |||||
| Favored/additional allowed/generously allowed/outliers | 85.7/13.4/0.9/0.0 | 89.3/9.8/0.9/0.0 | 90.2/9.8/0.0/0.0 | 89.3/9.8/0.9/0.0 | 91.1/8.0/0.9/0.0 |