Table I.
Statistics of Data Collection and Structure Refinement
| Crystal | ||
|---|---|---|
| Complex with maltose | Complex with 1 → 6α‐mannobiose | |
| Data collection | ||
| Space group | P212121 | C2 |
| Cell parameters | a = 34.82 Å, | a = 139.4 Å, |
| b = 53.26 Å, | b = 34.23 Å, | |
| c = 118.5 Å; | c = 55.11 Å; | |
| α = β = γ = 90° | α = 90°; β = 110.5°; γ = 90° | |
| Molecules/a.u. | 2 | 2 |
| Resolution (Å) | 30–1.5 | 30–2.0 |
| Total reflections | 584200 | 266987 |
| Unique reflections | 35264 | 15194 |
| Completeness (%)b | 99.9 (99.3) | 90.4 (45.4) |
| Avg. I/σ | 35.38 (3.3) | 15.03 (1.45) |
| R merge (%)c | 6.9 (44.6) | 10.1 (34.2) |
| Refinement statistics | ||
| R (%)d | 15.39 | 17.83 |
| R free (%)e | 18.54 | 24.25 |
| Rms deviations bond lengths (Å) | 0.021 | 0.021 |
| Rms deviations angles (degrees) | 1.96 | 1.97 |
| Pdb code | 2hyr | 2hyq |
aThe number of unique reflections is given first with Friedel pairs unmerged, and after merging in parentheses.
b
The values in parentheses relate to the highest resolution shell.
c
R merge = Σ|I − 〈I〉|/ΣI, where I is the observed intensity, and 〈I〉 is the average intensity obtained from multiple observations of symmetry‐related reflections after rejections.
d
R = Σ||Fo | − |Fc ||/Σ|Fo |, where F o and F c are the observed and calculated structure factors, respectively.
e
R free = defined by Brünger 22