Table 1.
Molecule | dmin (Å) | Scattering model | Npar | Nhkl |
Rwork / Rfree (%) |
Relative energy (Kcal/mol) | |
---|---|---|---|---|---|---|---|
Fobs/σ(Fobs)>0 | Fobs/σ(Fobs)>3 | ||||||
Lysozyme | 0.65 | IAM | 20681 | 187165 | 8.40 / 9.05 | 8.21 / 8.87 | 109.3 |
AMOEBA-IAS | 21887 | 187165 | 7.87 / 8.60 | 7.66 / 8.38 | 0 | ||
Trypsin | 0.84 | IAM | 29523 | 138150 | 10.90 / 11.62 | 10.60 / 11.28 | 93.4 |
AMOEBA-IAS | 30597 | 138150 | 10.45 / 11.11 | 10.16 / 10.77 | 0 | ||
DNA∗ | 0.89 | IAM | 7786 | 30475 | 14.21 / 16.59 | 14.10 / 16.37 | NA |
For the DNA case, only the IAM model with AMOEBA chemical forces was used, because the AMOEBA-IAS model did not lead to a significant statistical improvement (data not shown).