1JJB
A neutral molecule in cation-binding site: Specific binding of PEG-SH to Acetylcholinesterase from Torpedo californica
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR571 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2000-07-23 |
Detector | MARRESEARCH |
Wavelength(s) | 1.54 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 111.200, 111.200, 137.119 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.890 - 2.300 |
R-factor | 0.178 |
Rwork | 0.178 |
R-free | 0.22500 * |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.006 |
RMSD bond angle | 22.700 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.041 * | 0.230 |
Number of reflections | 41349 | |
<I/σ(I)> | 12.9 | |
Completeness [%] | 94.1 | 93 |
Redundancy | 5.9 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 19 * | Sussman, J.L., (1991) Science, 253, 872. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | PEG200 | 36 (%) | |
2 | 1 | reservoir | MES | 0.5 (M) | pH5.8 |