2V96
Structure of the unphotolysed complex of TcAChE with 1-(2- nitrophenyl)-2,2,2-trifluoroethyl-arsenocholine at 100K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-09-30 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 91.420, 103.640, 147.310 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.960 - 2.400 |
| R-factor | 0.209 |
| Rwork | 0.209 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w75 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.500 |
| 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 | 2.550 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.080 | 0.300 |
| Number of reflections | 104679 | |
| <I/σ(I)> | 11.9 | 3.35 |
| Completeness [%] | 99.5 | 98.2 |
| Redundancy | 5.9 | 2.87 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 277 | CRYSTALLIZATION CONDITIONS: 32% PEG200, 150MM MES, PH6, 4 DEG.C. THE CRYSTAL WAS SOAKED IN A 1.5ML MOTHER LIQUOR SOLUTION CONTAINING 0.5MM OF CAGED ARSENOCHOLINE DURING 12 HOURS IN THE DARK AT 4 DEG. C., pH 6.0 |
