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 |
