TABLE 1.
Data collection and refinement statistics
| AgaSK-tru | AgaSK-tru-galactose complex | |
|---|---|---|
| Data processing | ||
| Beamline | ID14–1 | ID29 |
| Space group | I222 | I222 |
| Cell dimensions, a, b, c (Å) | 105.06, 111.65, 154.89 | 105.02, 111.60, 155.29 |
| Resolution (Å)a | 36–1.45 (1.53–1.45) | 47–1.35 (1.42–1.35) |
| No. of observations | 454,881 | 1,029,088 |
| No. of unique observations | 158,241 | 198,265 |
| Rsymb | 0.077 (0.459) | 0.093 (0.470) |
| Mean I/σ(I) | 11.0 (2.2) | 11.8 (3.0) |
| Redundancy | 2.9 (2.6) | 5.2 (5.1) |
| Completeness (%) | 99.0 (80.2) | 98.6 (98.1) |
| B-factor from Wilson plot (Å2) | 10.50 | 7.99 |
| Refinement | ||
| Resolution (Å) | 36–1.45 (1.488–1.45) | 47–1.35 (1.385–1.35) |
| Rworkc (%) | 13.01 (24.0) | 12.43 (19.40) |
| Rfreed (%) | 14.96 (25.8) | 14.17 (20.09) |
| No. of reflections used in refinement | 150,207 (10,384) | 188,194 (13,810) |
| No. of free reflections | 8033 (525) | 10,028 (735) |
| r.m.s. deviationse | ||
| Bond length (Å) | 0.013 | 0.014 |
| Bond angles (°) | 1.45 | 1.01 |
| Chiral volume (Å 3) | 0.091 | 0.093 |
| Mean B-factors (Å2) | ||
| Main/side chain | 11.03/13.31 | 9.64/12.08 |
| Galactose | 8.29 | |
| Solvent/other ligands | 22.85/21.25 | 25.02/20.60 |
| r.m.s. deviations on B-factors (Å2) | ||
| Main chain | 0.534 | 0.589 |
| Side chain | 1.491 | 1.480 |
| Ramachandran plot statisticsf | ||
| % of residues in favored regions | 97.35 | 97.63 |
| % of residues in allowed regions | 99.86 | 99.86 |
| % of outliers | 0.14 | 0.14 |
a Throughout the table, the values in parentheses are for the outermost resolution shell.
b Rsym = Σhkl(Σi|Ihkl-〈Ihkl〉|)/Σhkl|〈Ihkl〉|.
c Rwork = Σhkl‖Fo| − k|Fc‖/Σhkl|Fo|.
d Rfree is calculated for randomly selected reflections excluded from refinement.
e Root mean square deviation from ideal geometry.
f Ramachandran plot statistics have been calculated with the MolProbity server.