6QQP
Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (2)
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 | 209.530, 136.948, 131.552 |
Unit cell angles | 90.00, 102.74, 90.00 |
Refinement procedure
Resolution | 46.820 - 2.400 |
R-factor | 0.18893 |
Rwork | 0.188 |
R-free | 0.21003 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5o87 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.490 |
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] | 46.820 | 2.440 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.089 | 0.510 |
Number of reflections | 139199 | 6884 |
<I/σ(I)> | 8.2 | 2.5 |
Completeness [%] | 98.7 | 98.7 |
Redundancy | 2.9 | 2.8 |
CC(1/2) | 0.950 | 0.650 |
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 8% PEG 8000 Buffer: 50 mM Tris 250 mM NaCl pH 7.5 Protein concentration: 4 mg/ml Microseeded |