TY - JOUR
T1 - De novo determination of peptide structure with solid-state magic-angle spinning NMR spectroscopy
AU - Rienstra, Chad M.
AU - Tucker-Kellogg, Lisa
AU - Jaroniec, Christopher P.
AU - Hohwy, Morten
AU - Reif, Bernd
AU - McMahon, Michael T.
AU - Tidor, Bruce
AU - Lozano-Pérez, Tomás
AU - Griffin, Robert G.
PY - 2002/8
Y1 - 2002/8
N2 - The three-dimensional structure of the chemotactic peptide N-formyl-L-Met-L-Leu-L-Phe-OH was determined by using solid-state NMR (SSNMR). The set of SSNMR data consisted of 16 13C-15N distances and 18 torsion angle constraints (on 10 angles), recorded from uniformly 13C, 15N- and 15N-labeled samples. The peptide's structure was calculated by means of simulated annealing and a newly developed protocol that ensures that all of conformational space, consistent with the structural constraints, is searched completely. The result is a high-quality structure of a molecule that has thus far not been amenable to single-crystal diffraction studies. The extensions of the SSNMR techniques and computational methods to larger systems appear promising.
AB - The three-dimensional structure of the chemotactic peptide N-formyl-L-Met-L-Leu-L-Phe-OH was determined by using solid-state NMR (SSNMR). The set of SSNMR data consisted of 16 13C-15N distances and 18 torsion angle constraints (on 10 angles), recorded from uniformly 13C, 15N- and 15N-labeled samples. The peptide's structure was calculated by means of simulated annealing and a newly developed protocol that ensures that all of conformational space, consistent with the structural constraints, is searched completely. The result is a high-quality structure of a molecule that has thus far not been amenable to single-crystal diffraction studies. The extensions of the SSNMR techniques and computational methods to larger systems appear promising.
UR - https://www.scopus.com/pages/publications/0036678408
U2 - 10.1073/pnas.152346599
DO - 10.1073/pnas.152346599
M3 - Article
C2 - 12149447
AN - SCOPUS:0036678408
SN - 0027-8424
VL - 99
SP - 10260
EP - 10265
JO - Proceedings of the National Academy of Sciences of the United States of America
JF - Proceedings of the National Academy of Sciences of the United States of America
IS - 16
ER -