6EQP
Human butyrylcholinesterase in complex with ethopropazine
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 | CCD |
Collection date | 2012-12-05 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.87260 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 155.230, 155.230, 135.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.882 - 2.349 |
R-factor | 0.189105463189 |
Rwork | 0.188 |
R-free | 0.23723 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.003 |
RMSD bond angle | 0.702 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.890 | 2.433 |
High resolution limit [Å] | 2.349 | 2.349 |
Rmerge | 0.075 | 0.883 |
Rmeas | 0.082 | 0.960 |
Rpim | 0.032 | 0.370 |
Number of reflections | 34489 | 3379 |
<I/σ(I)> | 19.16 | 2.26 |
Completeness [%] | 99.5 | 98.57 |
Redundancy | 6.6 | 6.6 |
CC(1/2) | 0.999 | 0.805 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 MES BUFFER, 2.1 M AMMONIUM SULFATE |