Table 1.
Data processing and refinement statistics
| Processing | |
| Wavelength (Å) | 0.9793 |
| Resolution range (Å)a | 30.0 – 2.00 (2.03 – 2.00) |
| Space group | P65 |
| Unit cell parameters (Å) | a = 89.43 b = 89.43 c = 76.15 |
| Unique reflections | 23,397 (1,192) |
| Multiplicity | 6.3 (5.7) |
| Completeness (%) | 99.2 (99.8) |
| <I >/< σI> | 17.03 (2.21) |
| Wilson B factor (Å2) | 21.0 |
| Rmerge b | 0.117 (0.839) |
| CC1/2 | 0.689 |
| CC* | 0.903 |
| Refinement | |
| Resolution (Å) | 30.00 ‐ 2.00 |
| Reflections work/test set | 22,180/1,140 |
| Rwork/Rfree | 0.1674/0.2076 |
| Average B factor (Å2) (No of atoms) | |
| macromolecules | 30.4 (2,125) |
| solvent | 34.3 (194) |
| Rmsd bond lengths (Å) | 0.014 |
| Rmsd bond angles (°) | 1.487 |
| Ramachandran favoredc (%) | 98.1 |
| Ramachandran outliers (%) | 0 |
| Clashscorec | 0.72 |
Values in parentheses correspond to the highest resolution shell.
R merge = ΣhΣj|Ihj–<Ih>|/ΣhΣjIhj, where Ihj is the intensity of observation j of reflection h.
R = Σh|Fo|–|Fc|/Σh|Fo| for all reflections, where Fo and Fc are observed and calculated structure factors respectively. R free is calculated analogously for the test reflections, randomly selected and excluded from the refinement.
As defined by Molprobity (Davis et al., 2004).
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