Table 1.
Crystallographic Data Collection and Refinement Statistics.
| Data Collection and Refinement Statistics | |
|---|---|
| Ligand | AM6538 |
| Number of Crystals | 29 |
| Data collection | |
| Space Group | C2 |
| Cell Dimensions | |
| a,b,c (Å) | 116.56, 52.63, 143.63 |
| β (°) | 111.14 |
| Number of Reflections Measured | 160,794 |
| Number of Unique Reflections | 19,837 |
| Resolution (Å) | 47.30 – 2.80 (2.90–2.80) |
| Rmerge $ | 0.126 (0.520) |
| Mean I/σ(I) | 10.1 (2.1) |
| Completeness (%) | 97.4 (94.1) |
| Redundancy | 8.1 (4.6) |
| CC1/2 | 0.999 (0.44) |
| Refinement | |
| Resolution (Å) | 47.05 – 2.80 |
| Number of Reflections (test set) | 19,827 (985) |
| Rwork/Rfree | 0.207/0.238 |
| Number of Atoms | |
| CB1 | 2,312 |
| Flavodoxin | 1,103 |
| AM6538& | 33 |
| Lipid and other | 102 |
| Average B Factor (Å2) | |
| Wilson | 73.6 |
| Overall | 87.4 |
| CB1 | 110.6 |
| Flavodoxin | 66.6 |
| AM6538 | 119.5 |
| Lipid and other | 79.7 |
| r.m.s. deviations | |
| Bond Lengths (Å) | 0.004 |
| Bond Angles (°) | 0.638 |
| Ramachandran Plot Statistics (%)* | |
| Favored Regions | 97.7 |
| Allowed Regions | 2.3 |
| Disallowed Regions | 0 |
$
Data for high resolution shells is shown in parenthesis
&
Nitrate group is excluded due to the absence of electron density
*
As defined in MolProbity