6O66
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] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-12 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 31 |
| Unit cell lengths | 124.375, 124.375, 129.304 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.832 - 2.452 |
| R-factor | 0.2077 |
| Rwork | 0.207 |
| R-free | 0.22890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ey4 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.521 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.540 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.040 | 0.585 |
| Number of reflections | 73508 | 7714 |
| <I/σ(I)> | 12.1 | |
| Completeness [%] | 93.2 | |
| Redundancy | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 283 | 10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000 |
