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 attribute method in category ccp4_refine_tls The [1][1] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The estimated standard deviation of attribute L[1][1] in category ccp4_refine_tls. The [1][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The estimated standard deviation of attribute L[1][2] in category ccp4_refine_tls. The [1][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The estimated standard deviation of attribute L[1][3] in category ccp4_refine_tls. The [2][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The estimated standard deviation of attribute L[2][2] in category ccp4_refine_tls. The [2][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The estimated standard deviation of attribute L[2][3] in category ccp4_refine_tls. The [3][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The estimated standard deviation of attribute L[3][3] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute S[1][1] in category ccp4_refine_tls. 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 The estimated standard deviation of attribute S[1][2] in category ccp4_refine_tls. 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 The estimated standard deviation of attribute S[1][3] in category ccp4_refine_tls. 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 The estimated standard deviation of attribute S[2][1] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute S[2][2] in category ccp4_refine_tls. 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 The estimated standard deviation of attribute S[2][3] in category ccp4_refine_tls. 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 The estimated standard deviation of attribute S[3][1] in category ccp4_refine_tls. 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 The estimated standard deviation of attribute S[3][2] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute S[3][3] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute T[1][1] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute T[1][2] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute T[1][3] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute T[2][2] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute T[2][3] in category ccp4_refine_tls. 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. The estimated standard deviation of attribute T[3][3] in category ccp4_refine_tls. A description of the TLS group, such as a domain name or a chemical group name. Chain A catalytic domain Chain A Tyr 56 side chain The method by which the TLS parameters were obtained. 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 attribute Cartn_transform_axes. in category atom_sites If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric 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 attribute Cartn_transform_axes. in category atom_sites If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric 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 attribute Cartn_transform_axes. in category atom_sites If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric The value of attribute id in category ccp4_refine_tls must uniquely identify a record in the CCP4_REFINE_TLS list. Note that this item need not be a number; it can be any unique identifier. 1 A Data items in the CCP4_REFINE_TLS_GROUP category record details about a fragment of a TLS group. Properties of the TLS group are recorded in CCP4_REFINE_TLS A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. 1 5A A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. O 2B3 A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 1 303 A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. 1 5A A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. O 2B3 A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 1 303 This data item is a pointer to attribute id in category ccp4_refine_tls in the REFINE_TLS category. A description of the subset of atoms in the specified range included in the TLS fragment. The value of attribute id in category ccp4_refine_tls_group must uniquely identify a record in the REFINE_TLS_GROUP list. Note that this item need not be a number; it can be any unique identifier. 1 A