4B0P
Crystal structure of soman-aged human butyrylcholinesterase in complex with methyl 2-(pentafluorobenzyloxyimino)pyridinium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 77 |
| Detector technology | CCD |
| Collection date | 2011-09-26 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 154.230, 154.230, 133.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.878 - 2.500 |
| R-factor | 0.1663 |
| Rwork | 0.164 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.259 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.880 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.010 | 0.060 |
| Number of reflections | 27807 | |
| <I/σ(I)> | 21.4 | 3.58 |
| Completeness [%] | 98.6 | 99.2 |
| Redundancy | 3.2 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 2.1 M AMMONIUM SULFATE, 0.1 M MES BUFFER PH 6.5 |
