TABLE 1.
Crystallographic statistics
Statistics are provided for the mercury derivative (OPB-Hg) used to obtain phases and an initial model and OPB in complex with the inhibitor antipain (OPB-AIP), which was refined and used for structural analyses. Statistics for Rp.i.m and Rmeas for the OPB-AIP dataset were obtained using SCALA (22). Numbers in parentheses correspond to the statistics for the highest resolution bin.
| Data set | OPB-AIP | OPB-Hg |
|---|---|---|
| Wavelength (Å) | 1.541 | 1.005 |
| Space group | I222 | I222 |
| Unit cell dimensions (Å) | a = 95.48, b = 142.78, c = 208.92 | a = 96.23, b = 144.81, c = 209.95 |
| Resolution range (Å) | 32.0–1.65 (1.71–1.65) | 29.80–2.00 (2.07–2.00) |
| No. of measured reflections | 546305 | 292398 |
| No. of unique reflections | 167772 | 140002 |
| Multiplicity | 3.3 (3.0) | 2.1 (2.0) |
| Completeness | 98.4 (100.0) | 73.1 (74.6) |
| <I/σ(I)> | 8.8 (1.7) | 9.7 (3.5) |
| Rmerge (%) | 5.7 (45.6) | 5.5 (21.4) |
| Rp.i.m (%)/Rmeas (%) | 3.6 (29.2)/6.8 (54.2) | |
| Wilson B (Å2) | 29.5 | 31.8 |
| Protein residues | 721 | 710 |
| Hg2+ ions (number) | naa | 7 |
| Na+/Cl− ions | 2/4 | |
| Water/PGO/GOL/PO4 molecules | 721/59/10/3 | |
| Rwork/Rfree | 14.0/17.8 | |
| Root mean square for bond lengths (Å)/bond angles (°) | 0.035/2.35 | |
| Ramachandran analysis | ||
| Favored regions | 98.2 | |
| Allowed regions | 1.7 | |
| Outliers | 0.1 | |
a na, nonapplicable.