6NTG
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234 in Complex with Reactivator, HI-6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-19 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 104.666, 104.666, 325.035 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.656 - 2.652 |
| R-factor | 0.1918 |
| Rwork | 0.190 |
| R-free | 0.23210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ey4 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.708 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.700 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.147 | |
| Rpim | 0.072 | 0.374 |
| Number of reflections | 60792 | 2965 |
| <I/σ(I)> | 8.62 | 2.82 |
| Completeness [%] | 99.7 | 98.1 |
| Redundancy | 4.9 | 4.1 |
| CC(1/2) | 0.690 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 15-21% PEG 3350 and 0.17- 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
