5DYT
Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.93903 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.470, 80.230, 231.280 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.120 - 2.550 |
R-factor | 0.1804 |
Rwork | 0.179 |
R-free | 0.23240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1POM |
RMSD bond length | 0.009 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.200 | 2.640 |
High resolution limit [Å] | 2.500 | 2.550 |
Rmerge | 0.081 | 0.732 |
Rmeas | 0.809 | |
Number of reflections | 47153 | |
<I/σ(I)> | 12.48 | |
Completeness [%] | 100.0 | |
Redundancy | 7.4 | |
CC(1/2) | 0.762 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293 | 0.2 M ammonium acetate, 12% polyethylene glycol 4000. |