7R0A
Structure of sarin phosphonylated acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-3 |
Synchrotron site | MAX II |
Beamline | I911-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-05 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 77.848, 108.968, 227.813 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.972 - 2.800 |
R-factor | 0.1719 |
Rwork | 0.171 |
R-free | 0.22020 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1j06 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.145 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.600 | 2.950 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.106 | 0.505 |
Number of reflections | 48643 | 6969 |
<I/σ(I)> | 14.4 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.5 | 7.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 28-30 % (w/v) PEG750MME 0.1 M HEPES pH 6.9-7.1 |