Table 2.
Data Collection and Refinement Statistics of SG
| Data Set | SG-Native | SG-Glu207Gln- Strictosidine Complex |
| Wavelength (Å) | 1.2828 | 0.8048 |
| Unit cell (Å) | a = b = 157.6 | a = b = 159.0 |
| c = 103.6 | c = 102.9 | |
| Space group | P4212 | P4212 |
| Total reflections | 441757 | 930353 |
| Unique reflections | 46616 | 32951 |
| Mosaicity | 0.22 | 0.32 |
| Resolution (Å) | 20–2.48 | 20–2.82 |
| Completeness (%)a | 99.7 (100) | 98.4 (99.1) |
| I/σ (I) | 14.6 (4.6) | 20.2 (7.6) |
| Rmerge (%)b | 9.1 (27.5) | 5.8 (11.0) |
| Refinement | ||
| Resolution (Å) | 20–2.48 | 20–2.82 |
| Rcryst/Rfree (%)c | 21.1/24.2 | 22.2/28.0 |
| Average B (Å) for protein | 28.0 | 22.0 |
| Average B (Å) for strictosidine | – | 34 |
| Number of atoms | ||
| Nonhydrogen | 7679 | 7607 |
| Water | 145 | 77 |
| Root mean square deviations | ||
| Bond (Å) | 0.013 | 0.014 |
| Angles (°) | 1.60 | 1.62 |
a
The values in parentheses correspond to the last resolution shell.
b
Rmerge = ΣhklΣi|Ii (hkl) − < I(hkl) >|/ΣhklΣi< Ii(hkl) >, where < I(hkl) > is the average intensity over symmetry equivalent reflections.
c
Rcryst (Rfree) = Σhkl‖Fo(hkl)| −|Fc(hkl)‖ /Σhkl|Fo(hkl)|, where Fo and Fc are observed and calculated structure factors, respectively.