TABLE 1.
PDB code | 3s7e | 3s7i |
---|---|---|
Data collection | ||
Wavelength (Å) | 1.5418 | 0.9792 |
Unit cell (Å) | a = b = 93.4, c = 237.1 | a = b = 92.9, c = 231.6 |
Space group | R3 | R3 |
Solvent content (%) | 41 | 39 |
Resolution range (Å) | 50.0–2.7 | 50.0–2.35 |
Highest resolution shell (Å) | 2.70–2.75 | 2.39–2.35 |
Unique reflections | 19169(680) | 31048(1563) |
Redundancy | 3.1(3.1) | 5.6(5.3) |
Completeness (%) | 92.1(64.8) | 100.0(100.0) |
Rmerge (%) | 5.3(15.9) | 8.8(62.8) |
Average I/σ(I) | 18.5(6.6) | 30.6(3.4) |
Refinement | ||
R (%) | 23.6 | 20.5 |
Rfree (%) | 26.0 | 24.4 |
Mean B value (Å2) | 29.0 | 54.1 |
B from Wilson plot (Å2) | 34.1 | 49.3 |
RMS deviation bond lengths (Å) | 0.011 | 0.019 |
RMS deviation bond angles (°) | 1.3 | 1.7 |
Number of amino acid residues | 732 | 733 |
Number of water molecules | 28 | 133 |
Number of ions/ligands | 2 | 2 |
Ramachandran plot | ||
Most favored regions (%) | 95.1 | 98.3 |
Additional allowed regions (%) | 4.9 | 1.7 |