Table 1 Data collection and refinement statistics
LDTGo | |
|---|---|
Wavelength (Å) | 0.8731 |
Resolution range (Å) | 48.41 − 1.732 (1.794 − 1.732) |
Space group | P 21 21 21 |
Unit cell | |
a, b, c (Å) | 52.78, 56.69, 93.02 |
α, β, γ (°) | 90, 90, 90 |
Total No. of reflections | 163,948 (7995) |
Unique reflections | 54,354 (4155) |
Multiplicity | 3.0 (1.9) |
Completeness (%) | 98.48 (87.39) |
Mean I/σ(I) | 6.68 (0.74) |
Wilson B-factor (Å2) | 24.55 |
R-merge | 0.1004 (0.9055) |
R-meas | 0.1206 (1.16) |
R-pim | 0.06601 (0.7139) |
CC1/2 | 0.995 (0.355) |
CC* | 0.999 (0.724) |
Reflections used in refinement | 29,296 (2335) |
Reflections used for R-free | 1530 (119) |
R-work | 0.1706 (0.3252) |
R-free | 0.2051 (0.3319) |
CC1/2 | 0.995 (0.355) |
CC* | 0.999 (0.724) |
No. of non-hydrogen atoms | 2191 |
macromolecules | 2056 |
Ligands | 2 |
Solvent | 133 |
Protein residues | 263 |
RMS (bonds) (Å) | 0.006 |
RMS (angles) (°) | 0.72 |
Ramachandran favored (%) | 96.14 |
Ramachandran allowed (%) | 3.86 |
Ramachandran outliers (%) | 0.00 |
Rotamer outliers (%) | 0.00 |
Clashscore | 0.98 |
Average B-factor (Å2) | 27.10 |
Macromolecules | 26.71 |
Ligands | 34.35 |
Solvent | 32.91 |
