Class PdbxDccMap

  • All Implemented Interfaces:
    Category

    @Generated("org.rcsb.cif.generator.SchemaGenerator")
    public class PdbxDccMap
    extends BaseCategory
    Data items in the category record residual map properties such as Real Space electron density Correlation Coefficient (RSCC), real space R factors (RSR) and the Zscores for each residue, the main/side chains.
    • Constructor Detail

      • PdbxDccMap

        public PdbxDccMap​(String name,
                          int rowCount,
                          Object[] encodedColumns)
      • PdbxDccMap

        public PdbxDccMap​(String name)
    • Method Detail

      • getId

        public IntColumn getId()
        The ordered number of residue in the output list.
        Returns:
        IntColumn
      • getModelId

        public StrColumn getModelId()
        The component model identifier for this analysis.
        Returns:
        StrColumn
      • getPdbId

        public StrColumn getPdbId()
        The PDB id code (four characters).
        Returns:
        StrColumn
      • getAuthAsymId

        public StrColumn getAuthAsymId()
        The author provided chain id.
        Returns:
        StrColumn
      • getAuthCompId

        public StrColumn getAuthCompId()
        The author provided compound ID (residue name).
        Returns:
        StrColumn
      • getAuthSeqId

        public StrColumn getAuthSeqId()
        The author provided residue number.
        Returns:
        StrColumn
      • getLabelAltId

        public StrColumn getLabelAltId()
        Author provided alternate location identifier.
        Returns:
        StrColumn
      • getLabelInsCode

        public StrColumn getLabelInsCode()
        The PDB insertion code.
        Returns:
        StrColumn
      • getRSCC

        public FloatColumn getRSCC()
        The Real Space electron density Correlation Coefficient for the residue. It is defined as RSCC=(<xy>-<x><y>)/[sqrt(<x**2>-<x>**2)*sqrt(<y**2>-<y>**2)] where x is the observed density from the (2mFo-DFc) map and y is the calculated density from the Fc map
        Returns:
        FloatColumn
      • getRSR

        public FloatColumn getRSR()
        The Real space Rfactor (RSR) for the residue. It is defined as RSR=sum(|x-y|/x+y|) which is the summation over all grid points around the residue, where x is the observed density from the (2mFo-DFc) map and y is the calculated density from the Fc map.
        Returns:
        FloatColumn
      • getWeightedRSR

        public FloatColumn getWeightedRSR()
        The weighted Real Space Rfactor (defined as RSR/RSCC) for the residue.
        Returns:
        FloatColumn
      • getRSRZ

        public FloatColumn getRSRZ()
        Zscore of the Real Space Rfactor (RSRZ) for the residue. It is defined as (RSR-<RSR>)/sigma_RSR, where <RSR> and sigma_RSR are for the whole map, RSR is for the residue.
        Returns:
        FloatColumn
      • getWeightedRSRZ

        public FloatColumn getWeightedRSRZ()
        Zscore of weighted Real Space Rfactor for the residue. It is defined as (wRSR-<wRSR>)/sigma_wRSR, where <wRSR> and sigma_wRSR are for the whole map, wRSR is for the residue.
        Returns:
        FloatColumn
      • getBisoMean

        public FloatColumn getBisoMean()
        The occupancy weighted average isotropic B factors for the residue. It is defined as (SUM B*Q)/(SUM Q), where B is the isotropic B factor for each atom and Q is the occupancy.
        Returns:
        FloatColumn
      • getOccupancyMean

        public FloatColumn getOccupancyMean()
        The averaged occupancy for the residue.
        Returns:
        FloatColumn
      • getRSCCMainChain

        public FloatColumn getRSCCMainChain()
        The Real Space electron density Correlation Coefficient for the main chain atoms.
        Returns:
        FloatColumn
      • getRSRMainChain

        public FloatColumn getRSRMainChain()
        The Real space Rfactor (RSR) for the main chain atoms.
        Returns:
        FloatColumn
      • getWRSRMainChain

        public FloatColumn getWRSRMainChain()
        The weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms.
        Returns:
        FloatColumn
      • getRSRZMainChain

        public FloatColumn getRSRZMainChain()
        Zscore of the Real Space Rfactor (RSRZ) for the main chain atoms.
        Returns:
        FloatColumn
      • getWRSRZMainChain

        public FloatColumn getWRSRZMainChain()
        Zscore of weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms.
        Returns:
        FloatColumn
      • getBisoMeanMainChain

        public FloatColumn getBisoMeanMainChain()
        The occupancy weighted average isotropic B factors for the main chain atoms.
        Returns:
        FloatColumn
      • getOccupancyMeanMainChain

        public FloatColumn getOccupancyMeanMainChain()
        The averaged occupancy forthe main chain atoms.
        Returns:
        FloatColumn
      • getRSCCSideChain

        public FloatColumn getRSCCSideChain()
        The Real Space electron density Correlation Coefficient for the side chain atoms.
        Returns:
        FloatColumn
      • getRSRSideChain

        public FloatColumn getRSRSideChain()
        The Real space Rfactor (RSR) for the side chain atoms.
        Returns:
        FloatColumn
      • getWRSRSideChain

        public FloatColumn getWRSRSideChain()
        The weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms.
        Returns:
        FloatColumn
      • getRSRZSideChain

        public FloatColumn getRSRZSideChain()
        Zscore of the Real Space Rfactor (RSRZ) for the side chain atoms.
        Returns:
        FloatColumn
      • getWRSRZSideChain

        public FloatColumn getWRSRZSideChain()
        Zscore of weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms.
        Returns:
        FloatColumn
      • getBisoMeanSideChain

        public FloatColumn getBisoMeanSideChain()
        The occupancy weighted average isotropic B factors for the side chain atoms.
        Returns:
        FloatColumn
      • getOccupancyMeanSideChain

        public FloatColumn getOccupancyMeanSideChain()
        The averaged occupancy forthe side chain atoms.
        Returns:
        FloatColumn
      • getRSCCPhosphateGroup

        public FloatColumn getRSCCPhosphateGroup()
        The Real Space electron density Correlation Coefficient for the phosphate atoms.
        Returns:
        FloatColumn
      • getRSRPhosphateGroup

        public FloatColumn getRSRPhosphateGroup()
        The Real space Rfactor (RSR) for the phosphate atoms.
        Returns:
        FloatColumn
      • getWRSRPhosphateGroup

        public FloatColumn getWRSRPhosphateGroup()
        The weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms.
        Returns:
        FloatColumn
      • getRSRZPhosphateGroup

        public FloatColumn getRSRZPhosphateGroup()
        Zscore of the Real Space Rfactor (RSRZ) for the phosphate atoms.
        Returns:
        FloatColumn
      • getWRSRZPhosphateGroup

        public FloatColumn getWRSRZPhosphateGroup()
        Zscore of weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms.
        Returns:
        FloatColumn
      • getBisoMeanPhosphateGroup

        public FloatColumn getBisoMeanPhosphateGroup()
        The occupancy weighted average isotropic B factors for the phosphate atoms.
        Returns:
        FloatColumn
      • getOccupancyMeanPhosphateGroup

        public FloatColumn getOccupancyMeanPhosphateGroup()
        The averaged occupancy forthe phosphate atoms.
        Returns:
        FloatColumn
      • getShift

        public FloatColumn getShift()
        Defined in sfcheck (displacement/sigma_of_displacement). Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error.
        Returns:
        FloatColumn
      • getShiftMainChain

        public FloatColumn getShiftMainChain()
        The same as _pdbx_dcc_map.density_shift, but it is for main chain.
        Returns:
        FloatColumn
      • getShiftSideChain

        public FloatColumn getShiftSideChain()
        The same as _pdbx_dcc_map.density_shift, but it is for side chain.
        Returns:
        FloatColumn
      • getDensityConnectivity

        public FloatColumn getDensityConnectivity()
        Defined in sfcheck. It is the product of the (2Fobs-Fcal) electron density values for the backbone atoms N, CA and C, and in the case of RNA/DNA, for P, O5', C5', C3', O3'. Low values of this index indicate breaks in the backbone electron density which may be due to flexibility of the chain or incorrect tracing.
        Returns:
        FloatColumn
      • getDensityIndexMainChain

        public FloatColumn getDensityIndexMainChain()
        Defined in sfcheck. It is the mean density of the main chain atoms divided by the mean density of the map.
        Returns:
        FloatColumn
      • getDensityIndexSideChain

        public FloatColumn getDensityIndexSideChain()
        Defined in sfcheck. It is the mean density of the side chain atoms divided by the mean density of the map.
        Returns:
        FloatColumn
      • getRSZD

        public FloatColumn getRSZD()
        The real space difference density Z score (defined as Delta_rho/sigma(Delta_rho)) from Tickle (2012). It is related to the model accuracy. RSZD>3, significant extra positive density around the residue; RSZD<-3, significant extra negative density around the residue.
        Returns:
        FloatColumn
      • getRSZO

        public FloatColumn getRSZO()
        The real space observed density Z score (defined as <rho_obs>/sigma(Delta_rho)) from Tickle (2012). It is related to the model precision (B factors). Small or large value means weak or strong density for the residue.
        Returns:
        FloatColumn
      • getRSZOZscore

        public FloatColumn getRSZOZscore()
        The Zscore of RSZO (or the Zscore of <rho_obs>/sigma(Delta_rho)).
        Returns:
        FloatColumn
      • getLLDF

        public FloatColumn getLLDF()
        It is the Ligand Local Density Function defined as the (<RsR>_local - RsR_Ligand)/sigma_RsR, where <RsR>_local is the mean RSR of polymer residues in 5 Angstrom (including the crystallographic symmetry) surrounding the ligand, and sigma_RsR is sigma value calculated from the surrounding residues.
        Returns:
        FloatColumn
      • getRSZDMainChain

        public FloatColumn getRSZDMainChain()
        The same as _pdbx_dcc_map.RSZD, use for the main chain atoms.
        Returns:
        FloatColumn
      • getRSZOMainChain

        public FloatColumn getRSZOMainChain()
        The same as _pdbx_dcc_map.RSZO, use for the main chain atoms.
        Returns:
        FloatColumn
      • getRSZDSideChain

        public FloatColumn getRSZDSideChain()
        The same as _pdbx_dcc_map.RSZD, use for the side chain atoms.
        Returns:
        FloatColumn
      • getRSZOSideChain

        public FloatColumn getRSZOSideChain()
        The same as _pdbx_dcc_map.RSZO, use for the side chain atoms.
        Returns:
        FloatColumn
      • getRSZDPhosphateGroup

        public FloatColumn getRSZDPhosphateGroup()
        The same as _pdbx_dcc_map.RSZD, use for the phosphate atoms of nucleic acids.
        Returns:
        FloatColumn
      • getRSZOPhosphateGroup

        public FloatColumn getRSZOPhosphateGroup()
        The same as _pdbx_dcc_map.RSZO, use for the phosphate atoms of nucleic acids.
        Returns:
        FloatColumn
      • getQualityIndicator

        public StrColumn getQualityIndicator()
        The value indicates any problems with this group of atoms. If given as 'd', it means there is problem of local model accuracy. If given as 'w', it means weak density (there is problem of local model precision). If given as 'dw', both then problems exist.
        Returns:
        StrColumn