28WL
Crystal structure of human Monoamine Oxidase B (MAO B) in complex with 7-[(4-{[(3,4-dimethoxybenzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one) (LP1488)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-03-29 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.96546 |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 130.599, 222.270, 85.955 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 86.100 - 1.600 |
| R-factor | 0.1533 |
| Rwork | 0.153 |
| R-free | 0.18300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.767 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.100 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.086 | 1.048 |
| Rmeas | 0.102 | 1.243 |
| Rpim | 0.055 | 0.661 |
| Number of reflections | 164045 | 8084 |
| <I/σ(I)> | 16.1 | 2 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.999 | 0.605 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 12% PEG4000, 100 mM ADA buffer pH 6.5, 70 mM lithium sulfate |
