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 |