6TT0
Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-08-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.074 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 111.420, 111.420, 137.370 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.480 - 2.800 |
R-factor | 0.190702741239 |
Rwork | 0.188 |
R-free | 0.23527 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vt7 |
RMSD bond length | 0.031 |
RMSD bond angle | 1.363 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.480 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.041 | 0.377 |
Rmeas | 0.058 | |
Rpim | 0.041 | |
Number of reflections | 24409 | 4385 |
<I/σ(I)> | 10.5 | 1.57 |
Completeness [%] | 98.1 | 98.81 |
Redundancy | 1.8 | 1.8 |
CC(1/2) | 0.998 | 0.872 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 32% PEG 200 100 mM MES pH 5.5 |