6ZWI
Human butyrylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-17 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9801 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.300, 154.300, 127.700 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.790 - 1.850 |
R-factor | 0.1885 |
Rwork | 0.188 |
R-free | 0.22410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.016 |
RMSD bond angle | 1.267 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.790 | 1.916 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.101 | |
Number of reflections | 65496 | 6485 |
<I/σ(I)> | 29.97 | |
Completeness [%] | 100.0 | |
Redundancy | 51.4 | |
CC(1/2) | 1.000 | 0.310 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | Ammonium sulfate, 2-(N-Morpholino)-ethanesulfonic acid, pH 6.5, |