8T5R
SOS2 crystal structure with fragment bound (compound 13)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.1808 |
Spacegroup name | P 1 |
Unit cell lengths | 46.396, 52.008, 60.918 |
Unit cell angles | 84.97, 75.59, 76.07 |
Refinement procedure
Resolution | 43.800 - 2.120 |
R-factor | 0.21527 |
Rwork | 0.212 |
R-free | 0.27192 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.576 |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.800 | 2.180 |
High resolution limit [Å] | 2.120 | 2.120 |
Number of reflections | 29014 | 2149 |
<I/σ(I)> | 8.52 | 0.72 |
Completeness [%] | 95.5 | |
Redundancy | 3 | |
CC(1/2) | 0.990 | 0.280 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 281.15 | 10% PEG3350 |