Table 1 Crystallographic data and refinement statistics
From: KY216-tubulin complex captures VASH2 to inhibit NSCLC metastasis
Ligand | KY216 (PDB code 8YRK) |
|---|---|
Wavelength (Å) | 0.97915 |
Resolution range(Å) | 41.1–2.7 (2.8–2.7)a |
Space group | P 212121 |
Unit cell(Å, °) | 104.1, 158.9, 179.1, 90, 90, 90 |
Total reflections | 769,761 (69,105) |
Unique reflections | 75,501 (7561) |
Multiplicity | 10.2 (9.1) |
Completeness (%) | 95.91 (97.43) |
Mean I/sigma(I) | 11.57 (2.09) |
Wilson B-factor | 59.78 |
R-merge | 0.1534 (1.276) |
R-meas | 0.1613 (1.349) |
R-pim | 0.04833 (0.4244) |
CC1/2 | 0.997 (0.651) |
bCC* | 0.999 (0.888) |
Reflections used in refinement | 75509 (7558) |
Reflections used for R-free | 3714 (365) |
R-work | 0.1728 (0.2620) |
R-free | 0.2261 (0.3222) |
CC (work) | 0.968 (0.795) |
CC (free) | 0.941 (0.668) |
Number of non-hydrogen atoms | 17,720 |
macromolecules | 17,493 |
ligands | 194 |
solvent | 33 |
Protein residues | 2191 |
RMS (bonds) | 0.004 |
RMS (angles) | 0.68 |
Ramachandran favored (%) | 97.55 |
Ramachandran allowed (%) | 2.40 |
Ramachandran outliers (%) | 0.05 |
Rotamer outliers (%) | 3.19 |
Clashscore | 6.43 |
Average B-factor | 69.79 |
macromolecules | 69.83 |
ligands | 73.02 |
