6O5S
Room temperature structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2018-03-12 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 31 |
| Unit cell lengths | 125.557, 125.557, 130.861 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.210 - 2.801 |
| R-factor | 0.172 |
| Rwork | 0.171 |
| R-free | 0.19860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ey4 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.472 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11_2567)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.069 | 0.739 |
| Number of reflections | 52095 | 5383 |
| <I/σ(I)> | 11.7 | |
| Completeness [%] | 96.7 | |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 283 | 10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000 |
