7BGC
human butyrylcholinesterase in complex with a tacrine-methylanacardate hybrid inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-03-14 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9789 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.400, 154.400, 128.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.800 - 2.400 |
R-factor | 0.2047 |
Rwork | 0.203 |
R-free | 0.24710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.010 |
RMSD bond angle | 1.109 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.800 | 2.486 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 30505 | 3009 |
<I/σ(I)> | 10.34 | |
Completeness [%] | 99.8 | |
Redundancy | 49.3 | |
CC(1/2) | 0.999 | 0.172 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES PH 6.5, 2.1 M AMMONIUM SULFATE |