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 |
