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This job took 35 min 30 seconds. It finished processing 2017-07-17T14:33:39Z. Click here to download the complete results collection in tar.gz format.

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Job

PDB ID entered: 1LYS
Biounit: 1
Heavy Atoms: 1099
q scattering vector: 1.00
Number of q values: 101
Solvent Density: 334 e/nm^-3
Envelope Distance: 7 Å

Ligands: Keep ligands, try to remove crystallization agents
Buffer Subtraction: Total buffer scattering subtracted
Selenomethionine: Replaced with methionine
Output q Units: Å^-1
Convergence: Normal
Random Seed for Initial Velocities: No

Notes

                        

Removed 14 crystal water with a distance > 0.4nm from the protein

MD simulation:
	Estimate for number of atoms in envelope = 5988 - will generate 247 simulation frames
	Simulation time (ps)    = 129.5
	Equilibration time (ps) = 6
	Simulation system contained 1968 solute atoms and 8604 water molecules.
	Solute has zero charge - no counter ions required.

SAXS/WAXS calculation:
	Maximum q scattering vector [nm-1]:                   10
	Number of solute and pure-sovlent simulation frames:  247
	Simulation time discarded for equilibration (ps):     6
	Correcting solvent density to [e/nm3]:                334
	Number of q-points for spherical average:             Max{500, 0.20*(D*q)^2}  [D = diameter of envelope]
	Distance of envelope from solute [nm]:                0.7
	Maximum diameter of solute [nm]:                      4.89634
	Number of atoms used for rotational fit:              387
	Buffer subtraction scheme:                            Total buffer intensity subtracted

Guinier fit:
	Rg [A] = 14.9012
	For comparison: Rg(solute) [A] = 14.1918