6I0C
Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor.
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 | 2018-07-13 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.976 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 154.608, 154.608, 128.173 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.674 - 2.675 |
| R-factor | 0.1933 |
| Rwork | 0.190 |
| R-free | 0.25150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.067 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.674 | 2.771 |
| High resolution limit [Å] | 2.675 | 2.675 |
| Rmerge | 0.083 | 0.903 |
| Rmeas | 0.088 | 0.961 |
| Rpim | 0.030 | 0.324 |
| Number of reflections | 22218 | 2181 |
| <I/σ(I)> | 17.58 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 8.2 | 8.6 |
| CC(1/2) | 0.999 | 0.770 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | MES pH 6.5 Ammonium Sulfate |
