7Q1M
Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide
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 | 2020-11-12 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9801 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.770, 154.770, 127.710 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 109.400 - 2.790 |
R-factor | 0.1757 |
Rwork | 0.172 |
R-free | 0.23710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.009 |
RMSD bond angle | 0.947 |
Data reduction software | XDS (1.19.2_4158) |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 109.400 | 2.890 |
High resolution limit [Å] | 2.791 | 2.791 |
Rmerge | 0.170 | 1.633 |
Rmeas | 0.174 | 1.671 |
Rpim | 0.034 | 0.341 |
Number of reflections | 19514 | 1825 |
<I/σ(I)> | 19.52 | 2.22 |
Completeness [%] | 99.4 | 94.39 |
Redundancy | 26.4 | 21.9 |
CC(1/2) | 0.999 | 0.717 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium sulfate |