Table 2.
Protease | PRV82Aa | PRa | PRV82Aa | PRI84V | PR | PRV82Ab | *#Prab | PRV82A | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Inhibitor | CA-p2 | p2-NC | p2-NC | p2-NC | p6pol-PR | p6pol-PR | p1-p6 | p1-p6 | ||||||||
Space group | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 | ||||||||
Unit cell dimensions (Å) | ||||||||||||||||
a | 57.89 | 58.00 | 58.02 | 57.80 | 59.45 | 58.88 | 58.91 | 58.46 | ||||||||
b | 85.96 | 85.78 | 85.89 | 85.59 | 87.00 | 86.27 | 86.07 | 85.85 | ||||||||
c | 46.19 | 46.53 | 46.61 | 46.46 | 46.32 | 46.40 | 46.54 | 46.39 | ||||||||
Resolution range (Å) | 50–1.54 | 50–1.40 | 50–1.10 | 50–1.30 | 50–1.60 | 50–1.42 | 50–1.38 | 50–1.32 | ||||||||
Unique reflections | 34 544 | 44 291 | 95 318 | 55 009 | 32 005 | 40 847 | 47 418 | 55 317 | ||||||||
Rmerge (%) overall (final shell) | 6.5 (37.1) | 10.1 (45.6) | 10.2 (37.7) | 7.9 (33.0) | 9.1 (41.3) | 9.8 (70.8) | 10.4 (28.6) | 8.4 (57.7) | ||||||||
<I/sigma> overall (final shell) | 13.4 (5.8) | 8.9 (2.1) | 10.4 (2.1) | 14.4 (3.2) | 13.2 (3.7) | 17.1 (2.6) | 14.1 (13.8) | 10.4 (2.9) | ||||||||
Data range for refinement (Å) | 10–1.54 | 10–1.40 | 10–1.10 | 10–1.30 | 10–1.60 | 10–1.42 | 10–1.38 | 10–1.32 | ||||||||
Rwork (%) | 0.12 | 0.15 | 0.13 | 0.12 | 0.15 | 0.18 | 0.16 | 0.13 | ||||||||
Rfree (%) | 0.19 | 0.19 | 0.17 | 0.16 | 0.23 | 0.23 | 0.21 | 0.18 | ||||||||
No. of waters (total occupancies) | 194 | 188 | 206 | 223.5 | 155 | 199 | 190 | 297 | ||||||||
Completeness (%)overall (final shell) | 99.6 (100) | 95.6 (66.6) | 94.8 (68.4) | 96.0 (72.4) | 99.2 (93.1) | 90.3 (100) | 89.2 (96.2) | 99.9 (100) | ||||||||
RMS deviation from ideality | ||||||||||||||||
Bonds (Å) | 0.010 | 0.011 | 0.015 | 0.013 | 0.009 | 0.011 | 0.010 | 0.012 | ||||||||
Angle distance (Å) | 0.029 | 0.029 | 0.033 | 0.030 | 0.029 | 0.031 | 0.030 | 0.034 | ||||||||
Average B-factors (Å2) | ||||||||||||||||
Main chain | 15.9 | 8.0 | 9.0 | 10.6 | 22.4 | 16.7 | 14.2 | 12.0 | ||||||||
Side chain | 21.9 | 12.2 | 13.7 | 15.4 | 27.6 | 21.1 | 18.4 | 17.0 | ||||||||
Inhibitor | 27.5 | 14.0 | 10.6 | 14.7 | 29.9 | 19.1 | 18.3 | 24.0 | ||||||||
Solvent | 31.5 | 23.7 | 24.4 | 25.8 | 37.9 | 30.9 | 27.3 | 26.7 |
Diffraction data collected at Advanced Photon Source, beamline SER-CAT 22. All other data were collected at National Synchrotron Light Source, beamline X26C.
Structures in which hydrogen atoms were not added.