Supplementary Material for “ High - Resolution Protein Structure Determination Starting with a Global Fold Calculated from Exact Solutions ”
نویسندگان
چکیده
Abbreviations used: NMR, nuclear magnetic resonance; ppm, parts per million; RMSD, root mean square deviation; HSQC, heteronuclear single quantum coherence spectroscopy; NOE, nuclear Overhauser effect; NOESY, nuclear Overhauser and exchange spectroscopy; RDC, residual dipolar coupling; PDB, Protein Data Bank; pol η UBZ, ubiquitin-binding zinc finger domain of the human Y-family DNA polymerase Eta; CH, C-H; hSRI, human Set2Rpb1 interacting domain; FF2, FF Domain 2 of human transcription elongation factor CA150 (RNA polymerase II C-terminal domain interacting protein); POF, principal order frame; SA, simulated annealing; MD, molecular dynamics; SSE, secondary structure element; C′, carbonyl carbon; WPS, well-packed satisfying; vdW, van der Waals.
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High-resolution protein structure determination starting with a global fold calculated from exact solutions to the RDC equations.
We present a novel structure determination approach that exploits the global orientational restraints from RDCs to resolve ambiguous NOE assignments. Unlike traditional approaches that bootstrap the initial fold from ambiguous NOE assignments, we start by using RDCs to compute accurate secondary structure element (SSE) backbones at the beginning of structure calculation. Our structure determina...
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