Table 3.
Crystallographic Data for NV 3CL Protease-Inhibitor Structures
| NV 3CLpro:7l (h) | NV 3CLpro:7l (o) | NV 3CLPro:7m | |
|---|---|---|---|
| Data Collection | |||
| Unit-cell parameters (Å, °) | a=b=59.53, c=356.80 | a=37.51, b=64.80, c=125.37 | a=b=59.58, c=357.70 |
| Space group | P6122 | P212121 | P6122 |
| Resolution (Å)1 | 49.53–2.10 (2.16–2.10) | 45.05–1.90 (1.94–1.90) | 49.57–2.45 (2.55–2.45) |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 |
| Temperature (K) | 100 | 100 | 100 |
| Observed reflections | 434,656 | 158,261 | 276,664 |
| Unique reflections | 23,382 | 24,911 | 15,076 |
| <I/σ(I)>1 | 13.4 (1.9) | 13.7 (2.1) | 13.2 (1.9) |
| Completeness (%)1 | 100 (99.9) | 99.9 (100) | 100 (100) |
| Multiplicity1 | 18.6 (18.9) | 6.4 (5.8) | 18.4 (19.5) |
| Rmerge (%)1, 2 | 20.7 (186.3) | 9.9 (92.6) | 25.1 (197.3) |
| Rmeas (%)1, 4 | 21.3 (191.5) | 10.7 (101.8) | 25.8 (202.6) |
| Rpim (%)1, 4 | 4.9 (43.8) | 4.2 (41.6) | 6.0 (45.5) |
| CC1/2 1, 5 | 0.998 (0.897) | 0.999 (0.834) | 0.997 (0.714) |
| Refinement | |||
| Resolution (Å) 1 | 47.30–2.10 | 35.94–1.90 | 49.57–2.45 |
| Reflections (working/test)1 | 22,094/1,115 | 23,626/1,210 | 14,228/727 |
| Rfactor / Rfree (%)1,3 | 19.3/24.3 | 19.4/24.9 | 18.8/26.1 |
| No. of atoms (Protein/Ligand/Water) | 2,440/74/108 | 2,400/63/104 | 2,473/63/74 |
| Model Quality | |||
| R.m.s deviations | |||
| Bond lengths (Å) | 0.010 | 0.010 | 0.008 |
| Bond angles (°) | 1.040 | 1.031 | 0.924 |
| Average B-factor (Å2) | |||
| All Atoms | 32.6 | 35.4 | 38.1 |
| Protein | 32.3 | 35.3 | 38.1 |
| Ligand | 35.5 | 38.3 | 36.7 |
| Water | 38.2 | 37.2 | 39.7 |
| Coordinate error(maximum likelihood) (Å) | 0.23 | 0.22 | 0.28 |
| Ramachandran Plot | |||
| Most favored (%) | 96.9 | 96.0 | 94.9 |
| Additionally allowed (%) | 3.1 | 3.7 | 4.8 |
1
Values in parenthesis are for the highest resolution shell.
2
Rmerge = ΣhklΣi |Ii(hkl) - <I(hkl)>| / ΣhklΣi Ii(hkl), where Ii(hkl) is the intensity measured for the ith reflection and <I(hkl)> is the average intensity of all reflections with indices hkl.
3
Rfactor = Σhkl ||Fobs (hkl) | - |Fcalc (hkl) || / Σhkl |Fobs (hkl)|; Rfree is calculated in an identical manner using 5% of randomly selected reflections that were not included in the refinement.