2WHP
Crystal structure of acetylcholinesterase, phosphonylated by sarin and 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 | 79.260, 112.150, 226.950 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.988 - 2.200 |
| R-factor | 0.1761 |
| Rwork | 0.175 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j06 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.425 |
| 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] | 29.800 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.060 | 0.460 |
| Number of reflections | 102346 | |
| <I/σ(I)> | 21.9 | 5.1 |
| Completeness [%] | 99.2 | 98.9 |
| Redundancy | 7.5 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 26-30 % (V/V) PEG750MME 0.1 M HEPES PH 7.0 |
