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 |
