8DEA
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 |
| Temperature [K] | 170 |
| Detector technology | PIXEL |
| Collection date | 2021-05-12 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 44.898, 73.032, 240.864 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.460 - 2.214 |
| Rwork | 0.225 |
| R-free | 0.29980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dic |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.372 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.150 | |
| Rpim | 0.311 | |
| Number of reflections | 36438 | 1919 |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 74.5 | 46.1 |
| Redundancy | 3.2 | 1.6 |
| CC(1/2) | 0.771 | 0.771 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 293 | peg4k 25% , 0.1M MES 5.8 buffer |
