8DG6
Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 150 |
| Detector technology | PIXEL |
| Collection date | 2020-11-04 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 74.507, 44.955, 63.417 |
| Unit cell angles | 90.00, 117.31, 90.00 |
Refinement procedure
| Resolution | 37.218 - 1.986 |
| Rwork | 0.197 |
| R-free | 0.25120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dic |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.428 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.050 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.085 | 0.200 |
| Rpim | 0.044 | 0.160 |
| Number of reflections | 12847 | 1138 |
| <I/σ(I)> | 14 | 3 |
| Completeness [%] | 98.3 | 87.9 |
| Redundancy | 3.7 | 2.1 |
| CC(1/2) | 0.916 | 0.916 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 300 | peg4k 20-30% |
