TABLE 1.
Crystallographic data collection and refinement statistics for M. davidii bCD26 and MERS-RBD
| Parameter | Value(s) for M. davidii bCD26 and MERS-RBDa |
|---|---|
| Data collection | |
| Space group | P21 |
| Cell dimensions | |
| a, b, c (Å) | 114.66, 273.67, 115.23 |
| α, β, γ (°) | 90.00, 119.68, 90.00 |
| Resolution range (Å) | 50–3.10 (3.21–3.10) |
| No. of unique reflections | 110,996 (11,097) |
| Rmergeb | 0.193 (1.015) |
| Rpimc | 0.087 (0.461) |
| CC1/2 | 0.9832 (0.741) |
| I/σI | 8.463 (1.519) |
| Completeness (%) | 99.80 (100.00) |
| Redundancy | 5.7 (5.7) |
| Refinement statistics | |
| Resolution (Å) | 49.81–3.1 |
| No. of reflections | 95,269 |
| Rwork/Rfreed | 0.1994/0.2416 |
| No. of atoms | |
| Protein | 30,730 |
| Water | 0 |
| B-factors (Å2) | |
| Protein | 63.1 |
| Water | |
| RMSD | |
| Bond length (Å) | 0.003 |
| Bond angle (°) | 0.651 |
| Ramachandran plot (%)e | |
| Favored | 94.94 |
| Allowed | 5.04 |
| Outliers | 0.03 |
Where applicable, values for the outmost-resolution shell are given in parentheses.
Rmerge = ΣiΣhkl|Ii|/ΣiΣhklIi, where Ii is the observed intensity and is the average intensity from multiple measurements.
Rpim = Σhkl[1/(N − 1)]1/2 Σi|Ii−<I>|/ΣhklΣiIi, where Ii is the observed intensity and <I> is the average intensity from multiple measurements.
Rwork = ΣǁFoǁFcǁ/Σ|Fo|, where Fo and Fc are the structure-factor amplitudes from the data and the model, respectively. Rfree is the R factor for a subset (5%) of reflections that was selected prior to refinement calculations and was not included in the refinement.
Ramachandran plots were generated by using the program MolProbity.