8T5G
SOS2 co-crystal structure with fragment bound (compound 12)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-21 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.576, 52.339, 60.932 |
| Unit cell angles | 84.84, 75.48, 75.95 |
Refinement procedure
| Resolution | 43.900 - 1.920 |
| R-factor | 0.20039 |
| Rwork | 0.198 |
| R-free | 0.24032 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6eie |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.462 |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.900 | 1.970 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Number of reflections | 40046 | 2819 |
| <I/σ(I)> | 8.43 | |
| Completeness [%] | 97.0 | |
| Redundancy | 3.6 | |
| CC(1/2) | 0.990 | 0.270 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 281.15 | 10% Peg 3350 |
