Table 1. Data collection and refinement statistics.
AT-ωTA | |
Wavelength (Å) | 0.9793 |
Resolution range (Å) | 41.64–1.63 (1.688–1.63) |
Space group | C2221 |
Unit cell parameters | a = 105.67 |
b = 135.31 | |
c = 116.41 | |
α = β = γ = 90.0 | |
Total reflections | 770992 (76595) |
Unique reflections | 103737 (10302) |
Multiplicity | 7.4 (7.4) |
Completeness (%) | 99.98 (99.98) |
Mean I/sigma(I) | 19.47 (2.99) |
Wilson B-factor | 13.12 |
R-merge | 0.08836 (0.7191) |
R-meas | 0.09502 (0.0190) |
CC1/2 | 0.999 (0.812) |
CC* | 1 (0.947) |
R-work | 0.1386 (0.1921) |
R-free | 0.1668 (0.2261) |
No. of non-hydrogen atoms | 6303 |
macromolecules | 5136 |
ligands | 61 |
water | 1106 |
Protein residues | 650 |
RMS(bonds) | 0.007 |
RMS(angles) | 1.09 |
Ramachandran favored (%) | 98 |
Ramachandran outliers (%) | 0.46 |
Clash score | 4.75 |
Average B-factor | 19.4 |
macromolecules | 16.3 |
ligands | 21 |
solvent | 33.7 |
Values in parentheses are for the highest resolution shell.