6QAB
Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium
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 | 153.632, 153.632, 128.589 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.577 - 2.490 |
| R-factor | 0.1938 |
| Rwork | 0.192 |
| R-free | 0.23620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.815 |
| 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] | 47.580 | 2.579 |
| High resolution limit [Å] | 2.490 | 2.490 |
| Rmerge | 0.119 | 1.445 |
| Rmeas | 0.128 | 1.544 |
| Rpim | 0.044 | 0.539 |
| Number of reflections | 27181 | 2692 |
| <I/σ(I)> | 13.33 | 1.17 |
| Completeness [%] | 99.8 | 99.93 |
| Redundancy | 8.1 | 8 |
| CC(1/2) | 0.997 | 0.552 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium Sulfate MES pH 6.5 |
