7AMZ
Crystal structure of human Butyrylcholinesterase in complex with N-((2S,3R)-4-((2,2-dimethylpropyl)amino)-3-hydroxy-1-phenylbutan-2-yl)-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 | 2020-06-06 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.98012 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.350, 154.350, 128.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.810 - 2.250 |
R-factor | 0.1981 |
Rwork | 0.197 |
R-free | 0.21990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.010 |
RMSD bond angle | 0.969 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_3965) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.810 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.177 | 2.804 |
Rmeas | 0.181 | 2.860 |
Rpim | 0.035 | 0.560 |
Number of reflections | 36839 | 3619 |
<I/σ(I)> | 16.76 | 1.68 |
Completeness [%] | 99.9 | 99.81 |
Redundancy | 26.7 | 26 |
CC(1/2) | 0.999 | 0.666 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium sulfate |