3M3D
Crystal structure of Acetylcholinesterase in complex with Xenon
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-10-20 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54178 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 111.769, 111.769, 137.232 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 10.000 - 2.340 |
Rwork | 0.190 |
R-free | 0.20000 |
Structure solution method | AB INITIO |
Starting model (for MR) | NONE |
RMSD bond length | 0.005 |
RMSD bond angle | 0.020 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | SHELX |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.380 |
High resolution limit [Å] | 2.340 | 2.340 |
Number of reflections | 32637 | |
<I/σ(I)> | 15.2 | 3.5 |
Completeness [%] | 99.2 | 97.1 |
Redundancy | 10.5 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 42% PEG 200, 150mM MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |