8D95
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] | 170 |
| Detector technology | PIXEL |
| Collection date | 2021-04-09 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 76.302, 44.800, 62.132 |
| Unit cell angles | 90.00, 114.39, 90.00 |
Refinement procedure
| Resolution | 35.189 - 2.166 |
| Rwork | 0.202 |
| R-free | 0.26290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dic |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.402 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.320 |
| High resolution limit [Å] | 2.160 | 2.300 |
| Rmerge | 0.068 | 0.133 |
| Rmeas | 0.079 | |
| Rpim | 0.039 | 0.114 |
| Number of reflections | 30307 | 815 |
| <I/σ(I)> | 3.6 | 20 |
| Completeness [%] | 97.1 | 84.4 |
| Redundancy | 3.4 | 2.9 |
| CC(1/2) | 0.965 | 0.965 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 300 | PEG 6k |
