TABLE 1.

R values of fitted RDC data of substrate-bound MalE/MalF-P2

Correlation factors are calculated with respect to the full structure, the two individual domains for substrate-free and -bound MalE, and the intermediate state in the MalFGK₂-E complex. A good correlation is observed for the full-length structure and the individual domains in the reference experiment (MalE/maltose). Fitted H^N-N RDCs from the MalE/MalF-P2/maltose complex to known structures of MalE show a decreased correlation factor for the individual domains and the full-length structure. MalE/MalF-P2/maltose-derived RDCs show a better correlation with respect to the full-length structure of MalE with corrected relative orientations of the individual domains by Module (17). A similar dependence is observed for RDCs derived from MalE/MalF-P2 in the absence of maltose.

Complex	Domain 1	Domain 2	Full-length
HN-N RDC MalE/maltose
MalE with maltose (PDB: 1MPD)	0.97	0.98	0.89
MalE without maltose (PDB: 1PEB)	0.94	0.90	0.63
HN-N RDC MalE/MalF-P2/maltose
MalE with maltose (PDB: 1MPD)	0.65	0.76	0.61
MalE without maltose (PDB: 1PEB)	0.61	0.68	0.56
MalE (MalFGK2-E) (PDB: 2r6g)	0.68	0.56	0.47
MalE/MalF-P2/maltose (Module)	0.65	0.76	0.71
HN-N RDC MalE/MalF-P2
MalE without maltose (PDB: 1PEB)	0.62	0.78	0.63
MalE/MalF-P2/maltose (Module)	0.62	0.78	0.68