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 |