6CQT
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (-) Stereoisomer of VX
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 | 2016-07-13 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 104.368, 104.368, 323.224 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.193 - 2.273 |
| R-factor | 0.1501 |
| Rwork | 0.148 |
| R-free | 0.18050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ey4 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.949 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.310 |
| High resolution limit [Å] | 2.270 | 2.270 |
| Rmerge | 0.071 | 0.310 |
| Rpim | 0.032 | 0.150 |
| Number of reflections | 94496 | |
| <I/σ(I)> | 25.8 | 3.6 |
| Completeness [%] | 99.5 | 97.3 |
| Redundancy | 6 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 1:1:1 ratio of DMSO, glycerol, and ethylene glycol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
