2DFP
X-RAY STRUCTURE OF AGED DI-ISOPROPYL-PHOSPHORO-FLUORIDATE (DFP) BOUND TO ACETYLCHOLINESTERASE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-05-15 |
| Detector | RIGAKU RAXIS II |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 112.636, 112.636, 136.881 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.300 |
| R-factor | 0.186 * |
| Rwork | 0.186 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ace |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.900 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS (0.4) |
| Refinement software | CNS (0.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.070 * | 0.410 * |
| Total number of observations | 278106 * | |
| Number of reflections | 42410 * | |
| Completeness [%] | 94.2 * | 66.3 * |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 5.8 | 4 * | pH 5.8, temperature 277K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | PEG 200 | ||
| 2 | 1 | 1 | MES |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10 (mg/ml) | |
| 2 | 1 | reservoir | PEG200 | 35-40 (%(w/v)) | |
| 3 | 1 | reservoir | MES | 0.15 (M) | |
| 4 | 1 | reservoir | 0.05 (M) |
