7Q1P
Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide
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 | 2020-11-12 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9786 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.110, 154.110, 135.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.350 |
R-factor | 0.1749 |
Rwork | 0.172 |
R-free | 0.22380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.008 |
RMSD bond angle | 0.912 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.434 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.120 | 1.391 |
Rmeas | 0.122 | 1.419 |
Rpim | 0.024 | 0.274 |
Number of reflections | 33882 | 3145 |
<I/σ(I)> | 20.11 | 2.07 |
Completeness [%] | 99.3 | 93.46 |
Redundancy | 25.8 | |
CC(1/2) | 1.000 | 0.928 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium sulfate |