Fit of model(s) to crosslinking-MS data

Restraint types

Restraint types are summarized in the table below. Restraints assigned "by-residue" are interpreted as between CA atoms. Restraints between coarse-grained beads are indicated as "coarse-grained". Restraint group represents a set of crosslinking restraints applied collectively in the modeling.

There are 2 crosslinking restraints combined in 2 restraint groups.

Linker Residue 1 Atom 1 Residue 2 Atom 2 Restraint type Distance, Å Count
L-Photo-Leucine LEU CA TYR CA upper bound 10.0 1
L-Photo-Leucine LEU CA PHE CA upper bound 10.0 1

Distograms of individual restraints

Restraints with identical thresholds are grouped into one plot. Only the best distance per restraint per model group/ensemble is plotted. Inter- and intramolecular (including self-links) restraints are also grouped into one plot. Distance for a restraint between coarse-grained beads is calculated as a minimal distance between shells; if beads intersect, the distance will be reported as 0.0. A bead with the highest available resolution for a given residue is used for the assessment.

Satisfaction of restraints

Satisfaction of restraints is calculated on a restraint group (a set of crosslinking restraints applied collectively in the modeling) level. Satisfaction of a restraint group depends on satisfaction of individual restraints in the group and the conditionality (all/any). A restraint group is considered satisfied, if the condition was met in at least one model of the model group/ensemble. The number of measured restraints can be smaller than the total number of restraint groups if crosslinks involve non-modeled residues. Only deposited models are used for validation right now.

State group State Model group # of Deposited models/Total Restraint group type Satisfied (%) Violated (%) Count (Total=2)
1 1 1 10/10 All 0.00 100.00 2
Self-links/
Intramolecular
0.00 100.00 2

Per-model satisfaction rates in model groups/ensembles

Every point represents one model in a model group/ensemble. Where possible, boxplots with quartile marks are also plotted.