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 |