6NTH
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S) Stereoisomer of A-232
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-10-17 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 0.9793 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 105.646, 105.646, 324.221 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.324 - 2.421 |
R-factor | 0.1498 |
Rwork | 0.149 |
R-free | 0.17340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ey4 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.672 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.460 |
High resolution limit [Å] | 2.420 | 2.420 |
Rmerge | 0.077 | 0.312 |
Rpim | 0.035 | 0.245 |
Number of reflections | 80880 | 3893 |
<I/σ(I)> | 17.5 | 3.5 |
Completeness [%] | 99.6 | 97.1 |
Redundancy | 6 | 4.7 |
CC(1/2) | 0.954 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 15-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate |