2XNT
Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2008-12-20 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 129.111, 144.867, 145.106 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.760 - 3.210 |
| R-factor | 0.2167 |
| Rwork | 0.216 |
| R-free | 0.23180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2br7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.840 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.370 | 3.390 |
| High resolution limit [Å] | 3.210 | 3.210 |
| Rmerge | 0.130 | 0.490 |
| Number of reflections | 43483 | |
| <I/σ(I)> | 10.1 | 3.4 |
| Completeness [%] | 96.4 | 84.9 |
| Redundancy | 3.9 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.2M SODIUM BROMIDE, 0.1M BIS-TRIS PROPANE PH 7.5, 20% PEG 1000 |
