Table II.
X-Ray Diffraction Data and Model Refinement Statistics for Mpro-C dimer
| Parameters | |
|---|---|
| Data collection statistics | |
| Cell parameters | a = 51.4 Å, b = 51.3 Å, c = 51.4 Å |
| α = 112.2°, β = 112.0°, γ = 104.4° | |
| Space group | P1 |
| Wavelength used (Å) | 1.5418 |
| Resolution (Å) | 50.0 (2.5)a – 2.4 |
| No. of all reflections | 44,600 |
| No. of unique reflections | 15,252 |
| Completeness (%) | 96.0 (88.1) |
| Average I/σ(I) | 27.3 (5.2) |
| Rmergeb (%) | 5.1 (19.0) |
| Refinement statistics | |
| No. of reflections used (σ(F) > 0) | 14,727 |
| Rworkc (%) | 20.8 |
| Rfreec (%) | 24.3 |
| No. of protein residues | 402 |
| No. of protein atoms | 3162 |
| No. of solvent molecules | 60 |
| RMSD bond distance (Å) | 0.007 |
| RMSD bond angle (°) | 1.322 |
| Average B-value (Å2) | 40.2 |
| Ramachandran plot statistics | |
| Residues in most favored regions | 91.9% |
| Residues in additionally allowed regions | 7.8% |
| Residues in generously allowed regions | 0.3% |
a
Numbers in parentheses are corresponding values for the highest resolution shell.
b
Rmerge = ΣhΣl | Iih − <Ih> |/ΣhΣI <Ih>, where <Ih> is the mean of the observations Iih of reflection h.
c
Rwork = Σ(||Fp(obs)| − |Fp(calc)||)/ Σ|Fp(obs)|; Rfree = R factor for a selected subset (5%) of the reflections that was not included in prior refinement calculations.