7E3H
Crystal structure of human acetylcholinesterase in complex with donepezil
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL26B2 |
Synchrotron site | SPring-8 |
Beamline | BL26B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-07-18 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 1 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 105.105, 105.105, 322.150 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.200 - 2.450 |
R-factor | 0.1953 |
Rwork | 0.194 |
R-free | 0.22420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ey7 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.21) |
Phasing software | PHASER (1.17.1-3600) |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.200 | 47.200 | 2.500 |
High resolution limit [Å] | 2.450 | 12.250 | 2.450 |
Rmerge | 0.122 | 0.034 | 0.954 |
Total number of observations | 1708002 | 13049 | 102213 |
Number of reflections | 77020 | 735 | 4521 |
<I/σ(I)> | 23.9 | 65.5 | 4.1 |
Completeness [%] | 100.0 | 98.5 | 100 |
Redundancy | 22.2 | 17.8 | 22.6 |
CC(1/2) | 0.999 | 0.999 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293.15 | 100 mM Tris HCl buffer pH 9.0, 20 % PEG 3350, 200 mM KNO3 |