2WHQ
Crystal structure of acetylcholinesterase, phosphonylated by sarin (aged) in complex with HI-6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-3 |
Synchrotron site | MAX II |
Beamline | I911-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-02-21 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 79.550, 112.320, 227.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.089 - 2.150 |
R-factor | 0.186 |
Rwork | 0.185 |
R-free | 0.21190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j06 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.235 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.200 | 2.300 |
High resolution limit [Å] | 2.200 | 2.150 |
Rmerge | 0.060 | 0.440 |
Number of reflections | 110895 | |
<I/σ(I)> | 15.3 | 4.5 |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 5.7 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 26-30 % (V/V) PEG750MME 0.1 M HEPES PH 7.0 |