6CQW
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(-) and HI-6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-07-14 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 105.030, 105.030, 324.611 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.674 - 2.278 |
R-factor | 0.1723 |
Rwork | 0.171 |
R-free | 0.19870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ey4 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.721 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.320 |
High resolution limit [Å] | 2.278 | 2.278 |
Rmerge | 0.104 | 0.427 |
Rpim | 0.208 | |
Number of reflections | 95513 | 9059 |
<I/σ(I)> | 12.4 | 2 |
Completeness [%] | 99.6 | 93.9 |
Redundancy | 5.7 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 15 to 21% PEG 3350, 0.17 - 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |