4W63
TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-16 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.0 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 112.220, 112.220, 138.720 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.900 - 2.800 |
R-factor | 0.195 |
Rwork | 0.192 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ea5 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.786 |
Data reduction software | MOSFLM (7.0.7) |
Data scaling software | SCALA (3.3.2.1) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.220 | 2.950 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.386 | |
Number of reflections | 22808 | |
<I/σ(I)> | 11.7 | 3.4 |
Completeness [%] | 90.0 | 90.8 |
Redundancy | 5 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 30% PRG200, 100mM MES |