6T9P
Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1R)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97857 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.140, 154.140, 127.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.430 - 2.700 |
R-factor | 0.2123 |
Rwork | 0.210 |
R-free | 0.25190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.009 |
RMSD bond angle | 1.061 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.430 | 2.797 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.188 | 2.847 |
Rmeas | 0.192 | 2.899 |
Rpim | 0.037 | 0.543 |
Number of reflections | 21379 | 2100 |
<I/σ(I)> | 14.41 | 1.75 |
Completeness [%] | 99.9 | 99.95 |
Redundancy | 26.9 | 28.2 |
CC(1/2) | 0.999 | 0.601 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium Sulfate |