7AWI
Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-benzyl-1H-indol-4-yl)oxy)ethyl)amino)methyl]piperidine-1-carboxylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-04 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.978564918041 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.090, 154.090, 127.470 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.730 - 2.300 |
R-factor | 0.1962 |
Rwork | 0.195 |
R-free | 0.23810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.009 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19rc4_4035) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.730 | 2.382 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.158 | 2.855 |
Rmeas | 0.161 | 2.907 |
Rpim | 0.031 | 0.546 |
Number of reflections | 34262 | 3372 |
<I/σ(I)> | 15.36 | 1.52 |
Completeness [%] | 99.9 | 99.85 |
Redundancy | 27.4 | 27.9 |
CC(1/2) | 0.999 | 0.657 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | Ammonium sulfate |