7QHE
Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-13 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979184 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.505, 154.505, 127.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.070 - 2.470 |
R-factor | 0.1799 |
Rwork | 0.178 |
R-free | 0.22360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.008 |
RMSD bond angle | 0.915 |
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] | 55.070 | 2.562 |
High resolution limit [Å] | 2.470 | 2.470 |
Rmerge | 0.090 | 0.684 |
Rmeas | 0.100 | 0.757 |
Rpim | 0.043 | 0.318 |
Number of reflections | 27052 | 2679 |
<I/σ(I)> | 13.39 | 2.38 |
Completeness [%] | 97.2 | 98.46 |
Redundancy | 5.2 | 5.4 |
CC(1/2) | 0.997 | 0.788 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium sulfate |