9FJT
Human Monoamine Oxidase B in complex with MC4762 inhibitor (9a) at 1.4 A resolution
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-23 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.965459 |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 130.920, 222.033, 85.879 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.180 - 1.400 |
| Rwork | 0.167 |
| R-free | 0.18990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.930 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.180 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.087 | 1.081 |
| Number of reflections | 243584 | 12035 |
| <I/σ(I)> | 12.9 | 1.7 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.4 | 6.8 |
| CC(1/2) | 0.998 | 0.627 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277.15 | 12 % (w/v) PEG 4000, 100 mM ADA buffer pH 6.5, 70 mM Lithium Sulfate, 4.5 mM Zwittergent 3-12 |
