7B0V
Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-14 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.98 |
Spacegroup name | C 2 2 2 |
Unit cell lengths | 130.654, 221.798, 85.871 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.120 - 2.300 |
R-factor | 0.1689 |
Rwork | 0.168 |
R-free | 0.18870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2v5z |
RMSD bond length | 0.011 |
RMSD bond angle | 1.620 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.120 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 52922 | 3823 |
<I/σ(I)> | 11.1 | |
Completeness [%] | 99.9 | |
Redundancy | 7.3 | |
CC(1/2) | 0.990 | 0.876 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 277 | PEG 4000, lithium sulphate, ADA buffer |