Table 1. Data collection and refinement statistics.
| TZ2PA6 isomer complexed to mAChE
|
||
|---|---|---|
| anti1 | syn1 | |
| Data collection* | ||
| Beamline (European Synchrotron Radiation Facility) | ID14-EH1 | ID14-EH2 |
| Wavelength, Å | 0.933 | 0.933 |
| Resolution range, Å | 25-2.45 | 25-2.65 |
| Total observations | 549,476 | 513,851 |
| Unique reflections | 74,834 | 59,650 |
| Multiplicity | 3.9 | 3.6 |
| Completeness, % | 99.8 (99.7) | 99.8 (99.9) |
| I/σ (I) | 9.3 (1.8) | 8.2 (1.8) |
| Rsym† | 5.7 (43.5) | 6.5 (42.0) |
| Refinement‡ | ||
| R factor/Rfree, % | 18.4/21.4 | 18.1/22.0 |
| rms deviation§ | ||
| Bonds, Å/angles, ° | 0.015/1.5 | 0.015/1.5 |
| Chiral volume, Å3 | 0.085 | 0.084 |
| Mean B factors, Å | ||
| Main/side chains | 53.4/55.2 | 49.7/51.6 |
| Solvent/carbohydrate | 50.8/91.5 | 46.7/95.2 |
| Ligand/polyethylene glycol | 63.5/72.2 | 57.2/66.3 |
| rms deviation on B factors, Å2 | ||
| Main/side chains | 0.9/1.6 | 0.9/1.6 |
*
Values in parentheses are those for the last shell
†
Rsym = | I - 〈I〉 |/Σ I, where I is an individual reflection measurement and 〈I〉 is the mean intensity for symmetry-related reflections
‡
R factor = Σ | | Fo | - | Fc| |/Σ | Fo |, where Fo and Fc are observed and calculated structure factors, respectively. Rfree is calculated for 2% of randomly selected reflections excluded from refinement
§
rms deviation from ideal values