6I0B
Human butyrylcholinesterase in complex with the S 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 | 154.351, 154.351, 128.039 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.221 - 2.384 |
| R-factor | 0.192 |
| Rwork | 0.189 |
| R-free | 0.24390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.048 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.221 | 2.469 |
| High resolution limit [Å] | 2.384 | 2.384 |
| Rmerge | 0.074 | 0.788 |
| Rmeas | 0.079 | 0.843 |
| Rpim | 0.027 | 0.295 |
| Number of reflections | 31033 | 3046 |
| <I/σ(I)> | 18.02 | 2.56 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 8.2 | 8 |
| CC(1/2) | 0.999 | 0.834 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | MES pH 6.5 Ammonium Sulphate |
