Table 2.
Resolution range | 33.59–2.0 (2.071–2.0) | CC (work) | 0.845 (0.345) |
Space group | P 1 21 1 | CC (free) | 0.725 (0.476) |
Unit cell | a: 45.49Å, b: 61.09Å c: 55.25Å, α: 90°, β: 108.81°, γ: 90° | Number of non-hydrogen atoms | 2,340 |
Total reflections | 117,547 (10,486) | Macromolecules | 2,183 |
Unique reflections | 19189 (1,904) | Ligands | 9 |
Multiplicity | 6.1 (5.6) | Protein residues | 280 |
Completeness (%) | 0.99 (0.97) | RMS (bonds) | 0.006 |
Mean I/sigma(I) | 6.49 (2.84) | RMS (angles) | 0.68 |
Wilson B-factor | 25.49 Å2 | Ramachandran favored (%) | 99.63 |
R-merge | 0.354 (0.8515) | Ramachandran allowed (%) | 0.37 |
R-meas | 0.3851 (0.9392) | Ramachandran outliers (%) | 0 |
CC1/2 | 0.92 (0.531) | Rotamer outliers (%) | 0 |
CC* | 0.979 (0.833) | Clashscore | 2.77 |
Reflections used in refinement | 19,279 (1903) | Average B-factor | 30.91 Å2 |
Reflections used for R-free | 928 (83) | Macromolecules | 30.60 |
R-work | 0.1576 (0.1903) | Ligands | 50.77 |
R-free | 0.2025 (0.2587) | Solvent | 34.38 |
Statistics for the highest-resolution shell are shown in parentheses.
CC* is a derived quantity that links data and model and estimates the correlation of an observed data set with the underlying true signal.