4B82
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-2-fluoranyl-benzenesulfonamide
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 | 2011-01-30 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 80.460, 111.858, 226.930 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.810 - 2.100 |
| R-factor | 0.1914 |
| Rwork | 0.191 |
| R-free | 0.21520 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1j06 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((PHENIX.REFINE: 1.7.3_928)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.190 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.049 | 0.400 |
| Number of reflections | 120032 | |
| <I/σ(I)> | 22.1 | 4.7 |
| Completeness [%] | 99.5 | 98 |
| Redundancy | 4.9 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 27-31 % (W/V) PEG750MME, 0.1 M HEPES PH 7.0-7.1 |
