6QAC
Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-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 PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 154.113, 154.113, 127.619 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.064 - 2.771 |
| R-factor | 0.1876 |
| Rwork | 0.184 |
| R-free | 0.25500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.188 |
| 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] | 108.974 | 2.870 |
| High resolution limit [Å] | 2.771 | 2.771 |
| Rmerge | 0.107 | 0.809 |
| Rmeas | 0.115 | 0.868 |
| Rpim | 0.040 | 0.309 |
| Number of reflections | 19813 | 1968 |
| <I/σ(I)> | 16.22 | 2.53 |
| Completeness [%] | 99.8 | 99.95 |
| Redundancy | 7.9 | 7.7 |
| CC(1/2) | 0.998 | 0.861 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium Sulfate MES pH 6.5 |
