Table 4 X-ray diffraction data collection and refinement statistics
From: Development of an ultrahigh affinity, trimeric ACE2 biologic as a universal SARS-CoV-2 antagonist
|  | Collagen XVIII trimerization domain with introduced disulfide, E31C-V’37 C (PBD 9BNB) | Collagen XVIII trimerization domain with introduced disulfide, G(-1)C-L’5 C (PDB 9BNC) |
|---|---|---|
Wavelength | 0.97934 | 0.97856 |
Resolution range | 32.01–1.4 (1.45–1.4) | 37.72–1.5 (1.554–1.5) |
Space group | P 21 21 21 | P 21 21 21 |
Unit cell | 38.36 58.078 67.268 90 90 90 | 41.475 42.156 84.464 90 90 90 |
Total reflections | 338,648 (12,550) | 320,785 (32,081) |
Unique reflections | 29,542 (2435) | 24,405 (2381) |
Multiplicity | 11.5 (5.2) | 13.1 (13.5) |
Completeness (%) | 97.39 (81.41) | 99.89 (99.79) |
Mean I/sigma (I) | 26.71 (5.05) | 11.67 (1.86) |
Wilson B-factor | 13.26 | 22.67 |
R-merge | 0.05122 (0.215) | 0.1211 (0.9007) |
R-meas | 0.05341 (0.2396) | 0.1262 (0.9356) |
R-pim | 0.01488 (0.1018) | 0.03522 (0.2513) |
CC1/2 | 0.999 (0.956) | 0.996 (0.862) |
CC* | 1 (0.989) | 0.999 (0.962) |
Reflections used in refinement | 29,539 (2435) | 24,390 (2381) |
Reflections used for R-free | 1427 (126) | 1180 (119) |
R-work | 0.1710 (0.1931) | 0.2015 (0.2732) |
R-free | 0.1959 (0.2401) | 0.2268 (0.3095) |
CC (work) | 0.965 (0.878) | 0.964 (0.868) |
CC (free) | 0.960 (0.851) | 0.937 (0.708) |
Number of non-hydrogen atoms | 1551 | 1441 |
Macromolecules | 1364 | 1331 |
Ligands | 22 | 0 |
Solvent | 175 | 110 |
Protein residues | 170 | 167 |
RMS(bonds) | 0.010 | 0.012 |
RMS(angles) | 1.10 | 1.26 |
Ramachandran favored (%) | 95.12 | 96.25 |
Ramachandran allowed (%) | 4.88 | 3.75 |
Ramachandran outliers (%) | 0 | 0 |
Rotamer outliers (%) | 0.72 | 0.71 |
Clashscore | 2.55 | 7.55 |
Average B-factor | 20.37 | 28.13 |
Macromolecules | 18.70 | 27.39 |
Ligands | 49.45 | - |
Solvent | 31.38 | 37.06 |
