7R2F
Structure of tabun inhibited 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 | 2015-06-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 78.826, 110.755, 227.569 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.141 - 2.300 |
| R-factor | 0.1728 |
| Rwork | 0.172 |
| R-free | 0.20510 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1j06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.083 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.000 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.056 | 0.511 |
| Number of reflections | 85474 | 12569 |
| <I/σ(I)> | 16.7 | 3.4 |
| Completeness [%] | 96.2 | 98 |
| Redundancy | 5.2 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 28-30 % /w7v) PEG750MME 0.1 M HEPES pH 6.9-7.1 |
