4X3C
TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-NICOTINAMIDE 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 | 2012-03-21 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 112.020, 112.020, 136.470 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.570 - 2.600 |
| R-factor | 0.2224 |
| Rwork | 0.219 |
| R-free | 0.27987 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ea5 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.767 |
| 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] | 39.570 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.153 | 0.424 |
| Number of reflections | 30872 | |
| <I/σ(I)> | 6.7 | 2.9 |
| Completeness [%] | 99.6 | 98.1 |
| Redundancy | 5.3 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 30% PEG 200, 100mM MES |
