5K5E
Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-10-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.810, 80.070, 230.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.984 - 2.800 |
| R-factor | 0.1747 |
| Rwork | 0.173 |
| R-free | 0.20150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4aqd |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.876 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.870 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.091 | 0.680 |
| Number of reflections | 35273 | |
| <I/σ(I)> | 12.8 | 2.1 |
| Completeness [%] | 99.5 | 99.9 |
| Redundancy | 4.6 | 4.8 |
| CC(1/2) | 0.997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.4 | 293 | 0.1M Ammonium acetate pH 7.4, 13% Polyethylenglycol 3350 |
