6G17
Non-aged form of Torpedo californica acetylcholinesterase inhibited by nerve agent tabun
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-07-27 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 111.767, 111.767, 137.215 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.738 - 2.200 |
| R-factor | 0.1742 |
| Rwork | 0.173 |
| R-free | 0.21380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ea5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.910 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.740 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmeas | 0.080 | |
| Number of reflections | 274775 | 27951 |
| <I/σ(I)> | 13.67 | |
| Completeness [%] | 98.8 | 98.55 |
| Redundancy | 5.5 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 150mM MES pH 5.6 36% PEG200 |
