Structural Refinement

add-anisou

Type:         Double
Default:      false
Definition:   Add Anisotropic B-Factors to refinement.

b-sim-weight

  Type:         Double
  Default:      1.0
  Definition:   B-factor harmonic restraint weight between bonded atoms.
This can be increased for low resolution structures to ~5-10.

data-weight

Type:         Double
Default:      1.0
Definition:   The weight of the experimental data (wA).

f-sigf-cutoff

Type:         Double
Default:      -1.0
Definition:   F / SigF cutoff (-1.0 is no cutoff).

n-residue-bfactor

Type:         Double
Default:      0
Definition:   Number of residues per B-factor. 0 uses atomic B-factors (default).

no-spline-fit

Type:         Double
Default:      false
Definition:   Do not use a resolution dependent spline scale factor.

refine-mol-occ

Type:         Double
Default:      false
Definition:   Refine molecular occupancy.

reflection-bins

Type:         Double
Default:      10
Definition:   The number of refection bins.

rfree-flag

Type:         Double
Default:      -1
Definition:   R-Free Flag value (-1 attempts to auto-determine from the data).

sampling

Type:         Double
Default:      0.6
Definition:   The number of grid spaces per Angstrom for the scattering FFT grid.

scattering-buffer

Type:         Double
Default:      0.6
Definition:   Scattering is evaluated within the atomic radius plus this buffer (Å).

sigmaa-tol

Type:         Double
Default:      0.05
Definition:   Sigma A optimization tolerance.

solvent-grid-search

Type:         Double
Default:      false
Definition:   Perform a grid search for optimal bulk solvent parameters.

use-3g

Type:         Double
Default:      true
Definition:   The three Gaussians with the largest amplitudes define the atomic scattering density.

xray-scale-tol

Type:         Double
Default:      1.0e-4
Definition:   X-ray scale optimization tolerance.