8AM2
Human butyrylcholinesterase in complex with 2,2'-(((1E,1'E)-(2-phenylpyrimidine-4,6-diyl)bis(methaneylylidene))bis(hydrazin-1-yl-2-ylidene))bis(N,N,N-trimethyl-2-oxoethan-1-aminium)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.07252 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.940, 154.940, 127.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.250 - 2.500 |
R-factor | 0.1721 |
Rwork | 0.170 |
R-free | 0.21980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.008 |
RMSD bond angle | 0.957 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.250 | 2.589 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.059 | 0.476 |
Rmeas | 0.064 | 0.516 |
Rpim | 0.024 | 0.196 |
Number of reflections | 26526 | 2653 |
<I/σ(I)> | 25.04 | 3.56 |
Completeness [%] | 97.5 | 98.77 |
Redundancy | 6.4 | 6.6 |
CC(1/2) | 0.999 | 0.890 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | AMMONIUM SULFATE 2.1 M, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID 0.1 M |