2V98
Structure of the complex of TcAChE with 1-(2-nitrophenyl)-2,2,2- trifluoroethyl-arsenocholine after a 9 seconds annealing to room temperature, during the first 5 seconds of which laser irradiation at 266nm took place
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 | 2006-05-20 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 91.620, 104.470, 148.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 3.000 |
| R-factor | 0.2016 |
| Rwork | 0.202 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w75 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.412 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 3.170 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.130 | 0.500 |
| Number of reflections | 53938 | |
| <I/σ(I)> | 8.84 | 2.5 |
| Completeness [%] | 96.6 | 94.6 |
| Redundancy | 3.3 | 3.02 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 277 | 32% PEG200, 150MM MES, PH6, 4 DEG. C. THE CRYSTAL WAS SOAKED IN A MOTHER LIQUOR SOLUTION CONTAINING 0.5MM CAGED ARSENOCHOLINE DURING 12 HOURS, IN THE DARK AND AT 4 DEG. C., pH 6.0 |
