Table 2 X-ray crystallography data collection and refinement statistics
B6–MERS-CoV (PDB 7M55) | B6–HKU4 (PDB 7M52) | B6–OC43 (PDB 7M51) | B6–SARS-CoV/-2 (PDB 7M53) | |
|---|---|---|---|---|
Data collection | ||||
Space group | C 1 2 1 | C 1 2 1 | C 1 2 1 | C 1 2 1 |
Cell dimensions | ||||
a, b, c (Å) | 93.589, 60.444, 79.71 | 93.59, 60.6, 79.77 | 92.99, 60.49, 79.39 | 93.18, 60.36, 79.70 |
α, β, γ (°) | 90, 93.748, 90 | 90, 93.80, 90 | 90, 94.75, 90 | 90, 93.63, 90 |
Resolution (Å) | 43.49–1.40 (1.45–1.4) | 43.56–1.5 (1.55–1.5) | 43.57–1.8 (1.86–1.8) | 46.5–1.4 (1.45–1.4) |
Rmerge | 2.056 (34.55) | 3.013 (49.45) | 4.765 (44.28) | 1.843 (39.76) |
I/σ(I) | 12.71 (1.51) | 9.13 (1.08) | 8.25 (1.20) | 12.70 (1.28) |
Completeness (%) | 99.44 (98.26) | 96.77 (94.19) | 99.07 (97.35) | 98.61 (95.06) |
Redundancy | 1.9 (1.9) | 1.9 (1.9) | 1.9 (1.9) | 1.9 (1.9) |
Refinement | ||||
Resolution (Å) | 43.49–1.4 | 43.56–1.5 | 43.57–1.8 | 46.5–1.4 |
No. reflections | 86,866 | 69,052 | 40,475 | 85,652 |
Rwork / Rfree | 17.32/19.96 | 16.42/19.7 | 18.21/23.03 | 14.43/17.39 |
No. atoms | ||||
Protein | 3,574 | 3,607 | 3,562 | 3,619 |
Ligand/ion | 0 | 0 | 0 | 0 |
Water | 562 | 518 | 524 | 516 |
B factors | ||||
Protein | 25.76 | 25.22 | 26.5 | 26.6 |
Ligand/ion | 20.88 | 23.89 | 36.7 | 33.3 |
Water | 35.61 | 35.5 | 34.84 | 37.71 |
R.m.s. deviations | ||||
Bond lengths (Å) | 0.009 | 0.015 | 0.003 | 0.014 |
Bond angles (°) | 1.09 | 1.47 | 0.69 | 1.36 |
Ramachandran favored (%) | 98.19 | 98.42 | 97.95 | 98.19 |
Ramachandran allowed (%) | 1.81 | 1.58 | 2.05 | 1.81 |
Ramachandran outliers (%) | 0 | 0 | 0 | 0 |
