Structure calculation, refinement and validation

Nowadays, RDCs are widely used for structure calculation, structure refinement, and structure validation purposes.

• Inclusion of residual backbone dipolar couplings restraints for structure refinement of proteins and protein-ligand complexes even when minimal NOE data sets are employed
  Some interesting readings: (97NAT732 , 99JB149, 99JACS6513, 99JACS9008, 99JACS9249, 00JMR393-142, 00JB9, 00BIO13365, 00JB183, 00JB217, 00JB239, 00JMB927, 01JACS1014, 01JMR271-149, 01JB223-20, 01JB275-21, 02ANG437, and 02JACS2723).
  Some examples showing the impact to use dipolar couplings to improve the accuracy and precission of protein structures determined by NMR: 98NAT571, 98NAT903, 99NAT166, 99PRO800, 99JMB949-289, 99JMB927-292, 00JMR402-143, 00JB245 , 00JB283 , and 03JACS9179 .
  Structure determination exclusively from dipolar couplings ( 01JACS1541, 01JB335-21 and 04JB223-29).
  Simultaneous assignment and structure determination using RDCs ( 04ANG3479)
  Structure determination exclusively from dipolar couplings and chemical shifts using Molecular Fragment Replacement approach (MFR)( 00JACS2142 and 05METH42 ).
  Improvement of hydrogen bond geometry ( 04JB31-28)
• On the accuracy o fprotein structures using RDCs ( 05JB83-33 ).
• Use of different alignment media ( 02JACS12020 and 03JACS10164)
• Separation of structural and dynamic contributions on determined dipolar coupling data ( 01JACS1416 ).
• Model-free analysis of protein backbone motion from RDCs ( 01JACS6098 and 02JACS5822)
• Prediction of macromolecular alignment tensor from the solute's three-dimensional shape ( 00JACS3791 ). However, orientation can change as a function of other experimental variables like dimerisation or intermolecular interactions (02JB169).
• Evaluation of uncertainty in alignment tensors obatined from RDS (02JB127-23)
• Graphical analysis of the relative orientation of molecular alignment tensors from two different anisotropic media (02JMR146-154)
• Protein structural motif recognition using residual couplings ( 01JACS1222 ).
• Use of correlated RDCs to the determination of the molecular alignment tensor (04JB273-28)
• Exact solutions for chemical bond orientations from RDCs (02JB137-22).
• Analytical solutions on the orientation of rigid particles by planar obstacles (01JACS12037).
• Simultaneous resonance assignment and structure determination using RDCs and some 3D experiments in 15N-labeled protein, without 13C labeling. (01JACS11791).
• Influence of the anisotropic indirect nuclear spin-spin coupling tensors on observed RDCs (03JB73-25)
• Measurement of 15N CSA