XmlmmCIF equivalent: pdbx_refine_tls Data items in the REFINE_TLS category record details about TLS parameters used in structure refinement. Note that the intention is primarily to describe directly refined TLS parameters, although other methods of obtaining TLS parameters may be covered, see item _pdbx_refine_tls.method XmlmmCIF equivalent: pdbx_refine_tls/L11 The [1][1] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/L11_esd The estimated standard deviation of _pdbx_refine_tls.L[1][1]. XmlmmCIF equivalent: pdbx_refine_tls/L12 The [1][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/L12_esd The estimated standard deviation of _pdbx_refine_tls.L[1][2]. XmlmmCIF equivalent: pdbx_refine_tls/L13 The [1][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/L13_esd The estimated standard deviation of _pdbx_refine_tls.L[1][3]. XmlmmCIF equivalent: pdbx_refine_tls/L22 The [2][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/L22_esd The estimated standard deviation of _pdbx_refine_tls.L[2][2]. XmlmmCIF equivalent: pdbx_refine_tls/L23 The [2][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/L23_esd The estimated standard deviation of _pdbx_refine_tls.L[2][3]. XmlmmCIF equivalent: pdbx_refine_tls/L33 The [3][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/L33_esd The estimated standard deviation of _pdbx_refine_tls.L[3][3]. XmlmmCIF equivalent: pdbx_refine_tls/S11 The [1][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. XmlmmCIF equivalent: pdbx_refine_tls/S11_esd The estimated standard deviation of _pdbx_refine_tls.S[1][1]. XmlmmCIF equivalent: pdbx_refine_tls/S12 The [1][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/S12_esd The estimated standard deviation of _pdbx_refine_tls.S[1][2]. XmlmmCIF equivalent: pdbx_refine_tls/S13 The [1][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/S13_esd The estimated standard deviation of _pdbx_refine_tls.S[1][3]. XmlmmCIF equivalent: pdbx_refine_tls/S21 The [2][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/S21_esd The estimated standard deviation of _pdbx_refine_tls.S[2][1]. XmlmmCIF equivalent: pdbx_refine_tls/S22 The [2][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. XmlmmCIF equivalent: pdbx_refine_tls/S22_esd The estimated standard deviation of _pdbx_refine_tls.S[2][2]. XmlmmCIF equivalent: pdbx_refine_tls/S23 The [2][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/S23_esd The estimated standard deviation of _pdbx_refine_tls.S[2][3]. XmlmmCIF equivalent: pdbx_refine_tls/S31 The [3][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/S31_esd The estimated standard deviation of _pdbx_refine_tls.S[3][1]. XmlmmCIF equivalent: pdbx_refine_tls/S32 The [3][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/S32_esd The estimated standard deviation of _pdbx_refine_tls.S[3][2]. XmlmmCIF equivalent: pdbx_refine_tls/S33 The [3][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. XmlmmCIF equivalent: pdbx_refine_tls/S33_esd The estimated standard deviation of _pdbx_refine_tls.S[3][3]. XmlmmCIF equivalent: pdbx_refine_tls/T11 The [1][1] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/T11_esd The estimated standard deviation of _pdbx_refine_tls.T[1][1]. XmlmmCIF equivalent: pdbx_refine_tls/T12 The [1][2] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/T12_esd The estimated standard deviation of _pdbx_refine_tls.T[1][2]. XmlmmCIF equivalent: pdbx_refine_tls/T13 The [1][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/T13_esd The estimated standard deviation of _pdbx_refine_tls.T[1][3]. XmlmmCIF equivalent: pdbx_refine_tls/T22 The [2][2] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/T22_esd The estimated standard deviation of _pdbx_refine_tls.T[2][2]. XmlmmCIF equivalent: pdbx_refine_tls/T23 The [2][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/T23_esd The estimated standard deviation of _pdbx_refine_tls.T[2][3]. XmlmmCIF equivalent: pdbx_refine_tls/T33 The [3][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. XmlmmCIF equivalent: pdbx_refine_tls/T33_esd The estimated standard deviation of _pdbx_refine_tls.T[3][3]. XmlmmCIF equivalent: pdbx_refine_tls/details A description of the TLS group, such as a domain name or a chemical group name. XmlmmCIF equivalent: pdbx_refine_tls/method The method by which the TLS parameters were obtained. XmlmmCIF equivalent: pdbx_refine_tls/origin_x The x coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/origin_y The y coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/origin_z The z coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric XmlmmCIF equivalent: pdbx_refine_tls/id The value of _pdbx_refine_tls.id must uniquely identify a record in the PDBX_REFINE_TLS list. Note that this item need not be a number; it can be any unique identifier.