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 |