6QQO
Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (3)
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 | 209.826, 134.060, 131.719 |
Unit cell angles | 90.00, 102.56, 90.00 |
Refinement procedure
Resolution | 46.400 - 2.500 |
R-factor | 0.19372 |
Rwork | 0.193 |
R-free | 0.21161 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5o87 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.561 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.400 | 2.540 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.118 | 0.559 |
Number of reflections | 109552 | 12673 |
<I/σ(I)> | 6.9 | 2.6 |
Completeness [%] | 89.7 | 91.8 |
Redundancy | 2.3 | 2.3 |
CC(1/2) | 0.930 | 0.460 |
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 10% PEG 8000 Buffer: 50 mM Tris 250 mM NaCl Protein concentration 4 mg/ml Microseeded |