4BTL
Aromatic interactions in acetylcholinesterase-inhibitor complexes
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 | 2013-01-13 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 78.671, 110.824, 227.112 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.813 - 2.500 |
| R-factor | 0.1916 |
| Rwork | 0.191 |
| R-free | 0.23160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.094 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.050 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.080 | 0.450 |
| Number of reflections | 69367 | |
| <I/σ(I)> | 13.7 | 3.4 |
| Completeness [%] | 99.7 | 99.6 |
| Redundancy | 6.4 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 27-31 %(W/V) PEG750MME, 0.1 M HEPES PH 7.0-7.1 |
