8CGO
Structure of human butyrylcholinesterase in complex with N-{[2-(benzyloxy)-3-methoxyphenyl]methyl}-N-[3-(2-fluorophenyl)propyl]cyclobutanamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM07 |
Synchrotron site | ESRF |
Beamline | BM07 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-11-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979507 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 153.388, 153.388, 126.467 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 76.690 - 2.650 |
R-factor | 0.1795 |
Rwork | 0.178 |
R-free | 0.21550 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.978 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 76.690 | 2.745 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.141 | 1.729 |
Rmeas | 0.143 | 1.761 |
Rpim | 0.028 | 0.336 |
Number of reflections | 22244 | 2181 |
<I/σ(I)> | 21.57 | 2.27 |
Completeness [%] | 99.9 | 99.95 |
Redundancy | 26.1 | 27.3 |
CC(1/2) | 0.999 | 0.840 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium Sulfate |