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 |