7D9O
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-01-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 104.866, 104.866, 324.416 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.890 - 2.450 |
| R-factor | 0.1884 |
| Rwork | 0.187 |
| R-free | 0.21380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ey7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.231 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
| High resolution limit [Å] | 2.450 | 6.650 | 2.450 |
| Rmerge | 0.296 | 0.068 | 2.810 |
| Rmeas | 0.305 | 0.070 | 2.907 |
| Rpim | 0.070 | 0.016 | 0.738 |
| Total number of observations | 1450100 | ||
| Number of reflections | 76763 | 4174 | 3763 |
| <I/σ(I)> | 3.9 | ||
| Completeness [%] | 100.0 | 100 | 99.9 |
| Redundancy | 18.9 | 17.9 | 14.7 |
| CC(1/2) | 0.997 | 0.725 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.16-0.22M potassium nitrate, 16-20% polyethylene glycol (PEG) 3350 |
