6QAD
Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 155.269, 155.269, 129.922 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 99.641 - 2.497 |
| R-factor | 0.2015 |
| Rwork | 0.200 |
| R-free | 0.23440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.791 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.641 | 2.586 |
| High resolution limit [Å] | 2.497 | 2.497 |
| Rmerge | 0.094 | 0.790 |
| Rmeas | 0.100 | 0.846 |
| Rpim | 0.034 | 0.297 |
| Number of reflections | 25229 | 2718 |
| <I/σ(I)> | 15.41 | 2.35 |
| Completeness [%] | 90.7 | 99.89 |
| Redundancy | 7.9 | 7.8 |
| CC(1/2) | 0.998 | 0.813 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium sulfate MES pH 6.5 |
