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 |
