Table 3.
Consecutive Filtering of the 405,840 2009 Ligand Expo Ligand Instances and of the HQ-R Set, with Progression from Strongest to Weakest Filtera
| filter name | number of ligand instances | percentage of ligand instances | number of ligand instances (HQ-R set) | number of compound IDs (HQ-R set) | number of PDB entries (HQ-R set) |
|---|---|---|---|---|---|
| FICuS | 122179 | 30.1 | 415 | 152 | 396 |
| resolution | 61508 | 15.2 | 415 | 152 | 396 |
| DPI | 44929 | 11.1 | 319 | 115 | 301 |
| RSCC | 27125 | 6.7 | 203 | 87 | 191 |
| RSR | 25291 | 6.2 | 199 | 86 | 187 |
| rotor count (lower limit) | 12437 | 3.1 | 199 | 86 | 187 |
| titratable groups | 6781 | 1.7 | 199 | 86 | 187 |
| R | 5193 | 1.3 | 151 | 74 | 145 |
| bioligand | 767 | 0.2 | 151 | 74 | 145 |
| OWAB value (upper limit) | 750 | 0.2 | 151 | 74 | 145 |
| covalent | 581 | 0.1 | 145 | 71 | 139 |
| charged atoms | 549 | 0.1 | 145 | 71 | 139 |
| tautomers | 343 | 0.1 | 98 | 41 | 94 |
| mean B value | 343 | 0.1 | 98 | 41 | 94 |
| OWAB value (lower limit) | 343 | 0.1 | 98 | 41 | 94 |
| macromolecule type | 342 | 0.1 | 98 | 41 | 94 |
| X-ray | 342 | 0.1 | 98 | 41 | 94 |
| rotor count (upper limit) | 336 | 0.1 | 98 | 41 | 94 |
| disorder flag | 309 | 0.1 | 98 | 41 | 94 |
| refinement program | 309 | 0.1 | 98 | 41 | 94 |
| macromolecule | 309 | 0.1 | 98 | 41 | 94 |
| close contact | 309 | 0.1 | 98 | 41 | 94 |
a
See Table 1; filters “FICTS” and “uuuuu” omitted, see text. All numerical values given are the fractions of the ligand instances, component IDs, and PDB entries, respectively, that passed the specific filter.