Table 2.
Benchmark results for FoXS and CRYSOL
| Molecule | PDB | No. of atoms | qmax | FoXS χ | CRYSOL χ | FoXS c1 | CRYSOL c1 | FoXS c2 | CRYSOL δρ |
|---|---|---|---|---|---|---|---|---|---|
| Rubredoxin | 1BQ9 | 424 | 0.30 | 7.05 | 7.60 | 1.02 | 1.10 | −0.15 | 0.01 |
| Lysozyme | 2VB1 | 1001 | 0.35 | 1.89 | 1.77 | 1.00 | 0.87 | 1.91 | 0.02 |
| 28 bp DNA | — | 1209 | 0.33 | 1.70 | 1.57 | 1.05 | 1.11 | 3.28 | 0.05 |
| Immunoglobulin-like domains 1 and 2 of the protein tyrosine phosphatase LAR3 | 3PXJ | 1624 | 0.32 | 1.16 | 1.24 | 1.04 | 1.10 | −0.33 | 0.01 |
| S-adenosylmethionine riboswitch mRNA | 2GIS | 2058 | 0.32 | 2.28 | 2.25 | 0.95 | 1.12 | 0.88 | 0.01 |
| Superoxide dismutase | 1HL5 | 2220 | 0.50 | 1.69 | 1.74 | 1.02 | 0.88 | −0.18 | 0.00 |
| Abscisic acid receptor PYR1 | 3K3K | 2924 | 0.32 | 2.03 | 1.39 | 1.02 | 0.87 | −0.82 | 0.00 |
| Glycosyl hydrolase + C terminus | 1EDG | 3035 | 0.50 | 1.30 | 1.04 | 1.02 | 1.04 | 0.05 | 0.01 |
| P4-P6 RNA ribozyme domain | 1GID | 3409 | 0.32 | 4.39 | 2.81 | 1.05 | 1.21 | 4.00 | 0.07 |
| Superoxide reductase | 1DQK | 4060 | 0.32 | 4.69 | 3.55 | 1.03 | 1.00 | 0.68 | 0.01 |
| Ubiquitin-like modifier-activating enzyme ATG7 C-terminal domain | 3T7E | 5318 | 0.33 | 2.16 | 2.54 | 1.00 | 1.11 | 4.00 | 0.04 |
| DNA double-strand break repair protein MRE11 | 3AV0 | 12,148 | 0.32 | 1.19 | 0.72 | 1.00 | 1.07 | 4.00 | 0.04 |
| Glucose isomerase | 2G4J | 12,176 | 0.50 | 4.69 | 7.99 | 1.02 | 0.87 | 0.23 | 0.01 |
| Complement C3b + Efb-C | — | 12,833 | 0.28 | 1.62 | 2.51 | 1.01 | 0.87 | 4.00 | 0.05 |