Table 1.
| FAAH–1 noncovalent interaction | FAAH–1 covalent interaction | |
|---|---|---|
| X-ray source | SSRL BL11-1 | APS-GM/CA-CAT |
| PDB ID | 3PPM | 3PR0 |
| Crystal data | ||
| Space group | P3321 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 103.69, 103.69, 254.71 | 102.24, 105.47, 149.15 |
| α=β, γ (°) | 90.0, 120.0 | 90.0, 90.0 |
| Data collection | ||
| Processing software | HKL2000 | XDS |
| Wavelength (Å) | 0.97945 | 1.03320 |
| Resolution (Å) | 40.0-1.78(1.81-1.78) | 30.0-2.20(2.26-2.20) |
| Rmerge (%) | 5.8(45.4) | 8.8(67.1) |
| Wilson B factor | 22.4 | 36.4 |
| I/σI | 20.0(2.0) | 11.8(2.4) |
| Completeness (%) | 99.6(99.0) | 99.9(99.9) |
| No. of unique reflections | 151855 | 82372 |
| Redundancy | 3.9(2.8) | 5.2(5.0) |
| Refinement | ||
| Resolution (Å) | 1.78(1.80-1.78) | 2.20(2.23-2.20) |
| Rwork/Rfree (%) | 15.1(27.6)/17.6(29.3) | 15.0(21.7)/19.0(25.2) |
| No. atoms | 9708 | 9150 |
| Protein | 8558 | 8506 |
| Ligand/ion | 96 | 65 |
| Water | 1054 | 579 |
| Average B overall (Å2) | 25.5 | 40.4 |
| R.m.s.d. bond length (Å) | 0.007 | 0.007 |
| R.m.s.d. bond angle (°) | 1.081 | 1.063 |
| Ramachandran Plot | ||
| Preferred (%) | 97.3 | 97.1 |
| Allowed (%) | 2.7 | 2.9 |
| Outliers (%) | 0.0 | 0.0 |
a
Values in parenthesis are referring to highest resolution shell data. Rmerge is defined as: ΣhΣi(|Ii(h) − <I(h)>|)/ΣhΣiIi(h), where Ii(h) is the ith integrated intensity of a given reflection and <I(h)> is the weighted mean of all measurements of I(h).