Created by CRYSOL ...................................... : ATSAS 3.2.1 (r14885) CRYSOL started ......................................... : 10-Jan-2025 11:21:26 Atomic coordinates read from ........................... : ClassV6m_1-1.cif Model used ............................................. : all Chain(s) used .......................................... : all Account for explicit hydrogens ......................... : no Shell type ............................................. : directional Number of spherical harmonics .......................... : 20 Maximum scattering angle [A^-1] ........................ : 0.5000 Number of calculated data points ....................... : 999 Energy of incident radiation [eV] ...................... : undefined Solvent density [e/A^3] ................................ : 0.3340 Contrast of the solvation shell [e/A^3] ................ : 3.000E-02 Number of unknown atoms ................................ : 0 Number of substituted unknown atoms .................... : 0 Total number of atoms read ............................. : 0 Number of residues read ................................ : 0 Number of dummy residues read .......................... : 0 Number of dummy atoms read ............................. : 636 Discarded rotamers ..................................... : 0 Discarded explicit hydrogens ........................... : 0 Discarded waters ....................................... : 0 Discarded dummy solvents ............................... : 0 Molecular weight [Da] .................................. : 1.4400E+04 Excluded Volume [A^3] .................................. : 2.8801E+04 Partial specific Volume [ml/g] ......................... : 1.204 Average electron density [e/A^3] ....................... : 2.208E-02 Geometric center ....................................... : 0.252 -3.887 -1.058 Shell Rg [A] ........................................... : 26.15 Shell Volume [A^3] ..................................... : 1.6618E+04 Envelope Rg [A] ........................................ : 22.11 Envelope Volume [A^3] .................................. : 3.9758E+04 Envelope Diameter [A] .................................. : 79.91 Shape Rg [A] ........................................... : 22.84 Electron Rg [A] ........................................ : 22.84 Rg (Atoms - Excluded volume + Shell) [A] ............... : 22.84 Rg from the slope of net intensity [A] ................. : 22.63 CRYSOL finished ........................................ : 10-Jan-2025 11:21:26 Created by CRYSOL ...................................... : ATSAS 3.2.1 (r14885) Atomic coordinates read from ........................... : ClassV6m_1-1.cif Account for explicit hydrogens ......................... : no Number of spherical harmonics .......................... : 20 Maximum alm angle [A^-1] ............................... : 0.5000 Number of calculated data points ....................... : 999 Energy of incident radiation [eV] ...................... : undefined Enabled constant for fit ............................... : yes Experimental data read from ............................ : HSsample04_HSB02_0044.dat Number of experimental data points ..................... : 1783 Maximum alm angle of experimental data [A^-1] .......... : 0.5000 Solvent density [e/A^3] ................................ : 0.3340 Adjusted r0 ............................................ : 0.0 Adjusted contrast of the solvation shell [e/A^3] ....... : 0.0 Scaling factor of calculated alm ....................... : 2.105E-10 Added constant to calculated alm ....................... : 1.385E-04 Chi-square of fit ...................................... : 1.216 Probability of fit ..................................... : 8.894E-10