6NTO
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-230
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 | 2016-07-14 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.0 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 104.440, 104.440, 323.451 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.998 - 2.052 |
R-factor | 0.1702 |
Rwork | 0.169 |
R-free | 0.19700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ey4 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.649 |
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 | 2.090 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.072 | |
Rpim | 0.032 | 0.294 |
Number of reflections | 128769 | 6374 |
<I/σ(I)> | 21.2 | 2 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 6.1 | 5.4 |
CC(1/2) | 0.864 |
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 with DMSO, glycerol, and ethylene glycol in a 1:1:1 ratio; pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |