6CQZ
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by 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 | 2016-04-09 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 104.601, 104.601, 323.752 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.686 - 2.216 |
| R-factor | 0.1672 |
| Rwork | 0.166 |
| R-free | 0.19350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ey4 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.722 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.260 |
| High resolution limit [Å] | 2.216 | 2.216 |
| Rmerge | 0.102 | 0.314 |
| Rpim | 0.048 | 0.165 |
| Number of reflections | 94149 | |
| <I/σ(I)> | 16.6 | 5.2 |
| Completeness [%] | 99.5 | 91.9 |
| Redundancy | 5.1 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 12 to 18% PEG 3350, 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
