7D9P
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-12-11 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.979 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 104.944, 104.944, 323.616 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.960 - 2.850 |
R-factor | 0.1817 |
Rwork | 0.180 |
R-free | 0.21890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ey7 |
Data scaling software | HKL-3000 |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (V1.18.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
High resolution limit [Å] | 2.850 | 7.730 | 2.850 |
Rmerge | 0.244 | 0.051 | 1.027 |
Rmeas | 0.251 | 0.053 | 1.079 |
Rpim | 0.059 | 0.012 | 0.318 |
Total number of observations | 853867 | ||
Number of reflections | 49281 | 2712 | 2382 |
<I/σ(I)> | 4.3 | ||
Completeness [%] | 99.9 | 99.9 | 98.8 |
Redundancy | 17.3 | 16.7 | 10 |
CC(1/2) | 0.998 | 0.828 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.16-0.22M potassium nitrate, 16-20% polyethylene glycol (PEG) 3350 |