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SMAP was then used to search across all ligand-bound protein structures in the PDB, excluding structures that only bind metal ions or metabolites included in iJO1366, to find ligands that bind to structurally similar sites.
Excluding structures with large van der Waals violations, intra-molecular and intra-subunit PREs were calculated for each structure, which were employed as the target values to restrain the spatial distribution of the paramagnetic probes in the subsequent calculations.
The concept is to use multiple lines of evidence to constrain these hit lists - for example, by structure-based prediction of chromatographic retention times [ 61], by using substructure information [ 62], such as the number of acidic protons, and by excluding structures that do not match the detected accurate masses of ion fragmentation pathways [ 63].
The most helpful information has come from instances where the structures are available for both bound and free TCRs: at the present time, including structures where different pMHC complexes are bound to the same receptor and excluding structures involving slightly altered peptides, there are 12 such examples with nine different receptors [ 7, 8, 13, 14, 23– 33].
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Crystallographic data (excluding structure factors) for the structures of compounds (I) and (II) reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication numbers, CCDC 802309 and CCDC 802308, respectively.
Further, an excluding structure has negative implications on CHAs' ability to confidently define their professional identity.
43 CCDC 1412108 1412113 contain the supplementary crystallographic data (excluding structure factors) for this paper.
Crystallographic data (excluding structure factors) for the structure reported in this paper were deposited with the Cambridge Crystallographic Data Center as supplementary publication no.
Crystallographic data (excluding structure factors) for the structures reported in this communication have been deposited with the Cambridge Crystallographic Data Center as supplementary publication nos.
Crystallographic data (excluding structure factors) for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Centre.
Crystallographic data (excluding structure factors) for the structure in this paper have been deposited with the Cambridge Crystallographic Data Center as supplementary publication No. CCDC 1019172.
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