6RUA
Structure of recombinant human butyrylcholinesterase in complex with a coumarin-based fluorescent probe linked to sulfonamide type inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-07-18 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.8726 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.290, 80.200, 231.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.927 - 2.750 |
R-factor | 0.1826 |
Rwork | 0.181 |
R-free | 0.23690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.006 |
RMSD bond angle | 0.793 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_3139: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.930 | 2.848 |
High resolution limit [Å] | 2.750 | 2.750 |
Rmerge | 0.096 | 0.697 |
Number of reflections | 37475 | 3702 |
<I/σ(I)> | 12.71 | 2.27 |
Completeness [%] | 99.1 | 99.87 |
Redundancy | 5.2 | 5.5 |
CC(1/2) | 0.997 | 0.746 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293 | 0.2 M ammonium acetate 12% PEG 4000 pH 7.4 |