Table 1.
Crystallographic and refinement statistics
Resolution cut-off criteria were 〈I/σ〉 ≥ 1.0 and CC1/2 ≥ 30% (42). Values between parentheses are for the highest resolution shell.
| Crystallographic statistics | α7-AChBPvs +α-lobeline | α7-AChBPvs +α-lobeline and fragment 4 | α7-AChBPvs +fragment CU2017 |
|---|---|---|---|
| PDB accession code | 5ouh | 5oug | 5oui |
| Beamline | I04-1 (DLS) | PROXIMA-I (SOLEIL) | I04–1 (DLS) |
| Date of collection | 15-Mar-2017 | 10-Feb-2017 | 16-Mar-2017 |
| Wavelength (Å) | 0.92818 | 0.919830 | 0.92818 |
| Space group | P212121 | P21 | P212121 |
| a, b, c (Å) | 87.79, 113.32, 146.96 | 68.673, 119.805, 84.543 | 87.75, 113.14, 145.89 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.000, 107.288, 90.000 | 90.00, 90.00, 90.00 |
| Resolution limits (Å) | 87.79 - 2.50 (2.58 - 2.50) | 66.95 - 2.57 (2.67 - 2.57) | 72.94 - 3.10 (3.29 - 3.10) |
| Rmerge | 14.1 (289) | 12.8 (213) | 50.4 (445) |
| Rmeas | 15.2 (313) | 15.3 (253) | 54.4 (480) |
| Rpim | 5.7 (119) | 8.3 (135) | 20.3 (179) |
| 〈I/σ〉 | 12.7 (1.0) | 11.4 (1.3) | 6.4 (1.0) |
| CC1/2 (%) | 99.9 (54.3) | 99.6 (30.5) | 98.3 (43.0) |
| Multiplicity | 13.5 (13.3) | 6.7 (6.5) | 13.4 (13.6) |
| Completeness (%) | 100.0 (100.0) | 99.8 (98.6) | 100.0 (100.0) |
| Total number of reflections | 695,420 (59,142) | 277,801 (31,273) | 362,469 (58,442) |
| Number of unique reflections | 51,511 (4,447) | 41,656 (4,603) | 27,070 (4,285) |
| Anomalous completeness | 98.6 (97.4) | 99.9 (100.0) | |
| Anomalous multiplicity | 3.4 (3.4) | 7.1 (7.1) | |
| Refinement and model statistics | |||
| Rwork (%) | 20.7 (36.9) | 23.1 (36.6) | 24.1 (38.8) |
| Rfree (%) | 25.0 (36.3) | 26.0 (33.2) | 28.0 (50.2) |
| Bond length root mean square deviation (Å) | 0.009 | 0.008 | 0.010 |
| Bond angle root mean square deviation (°) | 1.400 | 1.349 | 1.486 |
| Ramachandran plot favored/outliers (%) | 98.13/0 | 98.72/0 | 98.33/0 |
| Rotamer favored/outliers (%) | 96.36/0 | 95.52/0.2 | 93.66/1.04 |
| MolProbity score (percentile) | 2.39 (100th percentile) | 1.00 (100th percentile) | 1.61 (100th percentile) |