5FPP
Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and 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 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 78.825, 111.552, 227.556 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.950 - 2.400 |
| R-factor | 0.1763 |
| Rwork | 0.176 |
| R-free | 0.21330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j06 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.103 |
| 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] | 29.000 | |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.080 | 0.680 |
| Number of reflections | 77695 | |
| <I/σ(I)> | 11.1 | 2.7 |
| Completeness [%] | 98.1 | 97.2 |
| Redundancy | 3.2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
