7QBR
Human butyrylcholinesterase in complex with (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 156.219, 156.219, 128.851 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.700 - 2.130 |
R-factor | 0.1818 |
Rwork | 0.180 |
R-free | 0.21380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.009 |
RMSD bond angle | 0.966 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.700 | 2.206 |
High resolution limit [Å] | 2.130 | 2.130 |
Rmerge | 0.138 | 2.409 |
Rmeas | 0.147 | 2.556 |
Rpim | 0.049 | 0.827 |
Number of reflections | 44313 | 4113 |
<I/σ(I)> | 9.35 | 0.8 |
Completeness [%] | 99.0 | 93.39 |
Redundancy | 9.35 | 8.8 |
CC(1/2) | 0.997 | 0.384 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium sulfate |