7QBQ
Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-24 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.606, 154.606, 127.209 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.460 - 2.490 |
R-factor | 0.1958 |
Rwork | 0.194 |
R-free | 0.22380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.009 |
RMSD bond angle | 0.977 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.460 | 2.584 |
High resolution limit [Å] | 2.490 | 2.490 |
Rmerge | 0.121 | 1.258 |
Rmeas | 0.130 | 1.347 |
Rpim | 0.044 | 0.463 |
Number of reflections | 26212 | 2514 |
<I/σ(I)> | 8.97 | 1.41 |
Completeness [%] | 96.6 | |
Redundancy | 8.2 | |
CC(1/2) | 0.993 | 0.439 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium sulfate |