. Author manuscript; available in PMC: 2011 May 5.

Published in final edited form as: J Am Chem Soc. 2010 May 5;132(17):5987–5989. doi: 10.1021/ja101842n

Table 1.

Impact of E_relax on docking accuracy of the EIN/HPr complex

E_CSMap

E_relax + E_CSMap

Precision (Å)^a

1.8±2.7

0.3±0.2

Accuracy (Å)^b

3.2±2.3

1.6±0.1

Mean coordinate accuracy (Å)^c

2.4

1.6

< {(ρ_{i}^{calc} - ρ_{i}^{obs})}^{2} >^{1 / 2}

2.51±0.17

2.29±0.01

Cα rmsd from the mean coordinates averaged over the 10 lowest energy structures.

Cα rmsd from reference coordinates averaged over the 10 lowest energy structures.

Ca rmsd between restrained regularized mean and reference structure.

This is the rms deviation averaged over all experimental data. The value for the reference structure is 2.4, and the values of ρ_i span from ~20 to ~40.