8AM1
Human butyrylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-3 |
Synchrotron site | ESRF |
Beamline | MASSIF-3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-10 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 0.96770 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.910, 154.910, 134.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 109.540 - 2.530 |
R-factor | 0.1898 |
Rwork | 0.188 |
R-free | 0.22420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.009 |
RMSD bond angle | 0.975 |
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] | 109.540 | 2.620 |
High resolution limit [Å] | 2.530 | 2.530 |
Rmerge | 0.095 | 1.107 |
Rmeas | 0.099 | |
Rpim | 0.031 | 0.348 |
Number of reflections | 27493 | 4575 |
<I/σ(I)> | 19.94 | |
Completeness [%] | 99.9 | 99.93 |
Redundancy | 10.6 | 11.1 |
CC(1/2) | 0.999 | 0.831 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | AMMONIUM SULFATE 2.1 M, 2-(N-MORPHOLINO)- ETHANESULFONIC ACID 0.1 M |