5NUU
Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan hybrid inhibitor
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 | 2016-01-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 111.870, 111.870, 137.591 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.490 - 2.500 |
| R-factor | 0.191 |
| Rwork | 0.188 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5e4t |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.901 |
| Data reduction software | iMOSFLM (1.0.7) |
| Data scaling software | Aimless (1.7.6) |
| Phasing software | PHASER (2.5.2) |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.490 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.224 | 2.572 |
| Number of reflections | 35012 | |
| <I/σ(I)> | 7.6 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10 | 9.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | MES 100 mM, pH 6.2 PEG200 30% |
