Interface RcsbNonpolymerInstanceValidationScore

The real space correlation coefficient (RSCC) for the non-polymer entity instance.

The real space R-value (RSR) for the non-polymer entity instance.

Alternate conformer identifier for the non-polymer entity instance.

The average heavy atom occupancy for coordinate records for the non-polymer entity instance.

The reported fraction of atomic coordinate records for the non-polymer entity instance.

The number of intermolecular MolProbity clashes cacluated for reported atomic coordinate records.

This molecular instance is ranked as the best quality instance of this nonpolymer entity.

This molecular entity is identified as the subject of the current study.

The provenance for the selection of the molecular entity identified as the subject of the current study.

Number of bond angle outliers obtained from a CCDC Mogul survey of bond angles in the CSD small molecule crystal structure database. Outliers are defined as bond angles that have a Z-score less than -2 or greater than 2.

The root-mean-square value of the Z-scores of bond angles for the residue in degrees obtained from a CCDC Mogul survey of bond angles in the CSD small molecule crystal structure database.

Number of bond distance outliers obtained from a CCDC Mogul survey of bond lengths in the CSD small molecule crystal structure database. Outliers are defined as bond distances that have a Z-score less than -2 or greater than 2.

The root-mean-square value of the Z-scores of bond lengths for the residue in Angstroms obtained from a CCDC Mogul survey of bond lengths in the CSD small molecule crystal structure database.

The ranking of the model fit score component.

The ranking of the model geometry score component.

The value of the model fit score component.

The value of the model geometry score component.

Number of stereochemical/chirality errors.

Score type.