5BWB
ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO CALIFORNICA IN COMPLEX WITH THE BIS-IMIDAZOLIUM OXIME 2BIM-7
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-18 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.54 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 112.303, 112.303, 137.114 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 56.150 - 2.570 |
R-factor | 0.21032 |
Rwork | 0.209 |
R-free | 0.24197 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ace |
RMSD bond length | 0.009 |
RMSD bond angle | 2.169 |
Data reduction software | SAINT |
Data scaling software | SADABS |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.150 | 2.660 |
High resolution limit [Å] | 2.570 | 2.570 |
Rmerge | 0.406 | |
Number of reflections | 32414 | |
<I/σ(I)> | 17.18 | 5.59 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.58 | 13.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 277 | Drop solution contained 36% PEG 200, 0.2 M MES buffer pH 5.7, 20 mM 2BIM-7. Reservoir solution contained 35% PEG 200. |