Created by CRYSOL ...................................... : ATSAS 3.2.1 (r14885) CRYSOL started ......................................... : 07-Jul-2024 20:45:00 Atomic coordinates read from ........................... : m9.2_pS48_Y4.pdb 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 ....................... : 501 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 C atoms ...................................... : 388 Number of N atoms ...................................... : 105 Number of O atoms ...................................... : 128 Number of P atoms ...................................... : 1 Number of S atoms ...................................... : 4 Number of unknown atoms ................................ : 0 Number of substituted unknown atoms .................... : 0 Total number of atoms read ............................. : 626 Number of residues read ................................ : 79 Number of dummy residues read .......................... : 0 Number of dummy atoms read ............................. : 0 Discarded rotamers ..................................... : 0 Discarded explicit hydrogens ........................... : 0 Discarded waters ....................................... : 0 Discarded dummy solvents ............................... : 0 Molecular weight [Da] .................................. : 8943. Excluded Volume [A^3] .................................. : 1.1012E+04 Partial specific Volume [ml/g] ......................... : 0.7416 Average electron density [e/A^3] ....................... : 0.4328 Geometric center ....................................... : 1.550 -1.128 -7.748 Shell Rg [A] ........................................... : 17.53 Shell Volume [A^3] ..................................... : 9187. Envelope Rg [A] ........................................ : 12.85 Envelope Volume [A^3] .................................. : 1.2890E+04 Envelope Diameter [A] .................................. : 43.16 Shape Rg [A] ........................................... : 12.38 Electron Rg [A] ........................................ : 12.44 Rg (Atoms - Excluded volume + Shell) [A] ............... : 13.83 Rg from the slope of net intensity [A] ................. : 14.12 CRYSOL finished ........................................ : 07-Jul-2024 20:45:00 Created by CRYSOL ...................................... : ATSAS 3.2.1 (r14885) Atomic coordinates read from ........................... : m9.2_pS48_Y4.pdb Account for explicit hydrogens ......................... : no Number of spherical harmonics .......................... : 20 Maximum alm angle [A^-1] ............................... : 0.5000 Number of calculated data points ....................... : 501 Energy of incident radiation [eV] ...................... : undefined Enabled constant for fit ............................... : yes Experimental data read from ............................ : pk1_bth_A_cn.dat Number of experimental data points ..................... : 989 Maximum alm angle of experimental data [A^-1] .......... : 0.4611 Solvent density [e/A^3] ................................ : 0.3340 Adjusted r0 ............................................ : 1.056 Adjusted contrast of the solvation shell [e/A^3] ....... : 1.447E-02 Scaling factor of calculated alm ....................... : 9.529E-09 Added constant to calculated alm ....................... : 1.457E-04 Chi-square of fit ...................................... : 1.623 Probability of fit ..................................... : 0.0