6QKK
Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-03 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.968580 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 210.995, 131.583, 131.825 |
| Unit cell angles | 90.00, 102.77, 90.00 |
Refinement procedure
| Resolution | 48.880 - 2.200 |
| R-factor | 0.2002 |
| Rwork | 0.199 |
| R-free | 0.22828 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xys |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.880 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.172 | 0.888 |
| Number of reflections | 177603 | 8766 |
| <I/σ(I)> | 6.6 | 2 |
| Completeness [%] | 99.9 | 98.4 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.950 | 0.430 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 293 | Reservoir: 0.2 M NaCl, 0.1 M Phosphate/citrate pH 4.2 12% PEG 8000 Buffer: 50 mM Tris, 250 mM NaCl pH 7.5 Protein concentration 4 mg/ml Microseeded |
