9R3K
Crystal structure of human MAO B in complex with ((E)-3-(3-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one (4b)
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 | 2024-06-27 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 131.222, 222.163, 86.039 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.268 - 1.600 |
| Rwork | 0.140 |
| R-free | 0.16230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.884 |
| 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] | 47.268 | 1.590 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.057 | 0.566 |
| Rmeas | 0.067 | 0.671 |
| Rpim | 0.036 | 0.357 |
| Number of reflections | 177699 | 8709 |
| <I/σ(I)> | 18.2 | |
| Completeness [%] | 100.0 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.999 | 0.870 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 12% PEG4000, 100 mN ADA pH 6.5, 70 mM lithium sulphate, 8.5 mM Zwittergent 3-12 |
