Data requirements for reliable chemical shift assignments in deuterated proteins.
Data requirements for reliable chemical shift assignments in deuterated proteins.
复制标题
氘代蛋白质中可靠的化学位移分配的数据要求。
DOI：
10.1023/a:1021912002051
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发表时间：
2003
影响因子：
2.7
通讯作者：
Rule,GordonS
中科院分区：
文献类型：
--
作者：
Hitchens,TKevin;McCallum,ScottA;Rule,GordonS
使用Monte Carlo方法研究了大氘代蛋白质中化学位移分配所需的信息（Hitlynn等人，2002年）。特别地，研究了酰胺共振缺失对来自Cα和CO或Cα和Cβ化学位移的归属的可靠性的影响。缺失酰胺共振降低了正确分配的数量以及这些分配的置信度。更重要的是，当光谱中少至9%的酰胺共振丢失时，可能会出现许多无法检测到的错误。然而，使用来自残基特异性标记以及局部和远程距离约束的信息提高了分配的可靠性和程度。它还表明，缺失的残基只有一个微小的影响，使用Cα和CO化学位移和Cα残基间连接的蛋白质-配体复合物的分配，只要在分配过程中利用已知的化学位移的unliganded蛋白质。
The information required for chemical shift assignments in large deuterated proteins was investigated using a Monte Carlo approach (Hitchens et al., 2002). In particular, the consequences of missing amide resonances on the reliability of assignments derived from Cαand CO or from Cαand Cβchemical shifts was investigated. Missing amide resonances reduce both the number of correct assignments as well as the confidence in these assignments. More significantly, a number of undetectable errors can arise when as few as 9% of the amide resonances are missing from the spectra. However, the use of information from residue specific labeling as well as local and long-range distance constraints improves the reliability and extent of assignment. It is also shown that missing residues have only a minor effect on the assignment of protein-ligand complexes using Cαand CO chemical shifts and Cαinter-residue connectivity, provided that the known chemical shifts of the unliganded protein are utilized in the assignment process.