5NAP
Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like inhibitor 17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-10 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 111.530, 111.530, 136.880 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 55.900 - 2.170 |
| R-factor | 0.172 |
| Rwork | 0.170 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5e4t |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.037 |
| Data reduction software | MOSFLM (7.0.7) |
| Data scaling software | SCALA (3.3.2.1) |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.920 | 2.290 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.119 | 0.526 |
| Number of reflections | 52442 | |
| <I/σ(I)> | 9.2 | 3.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 5.9 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | MES 100 mM, pH 6.2 PEG 200 30% |
