Table 1.
Crystallographic Data Statistics
| Parameter | SR10171 | SR11023 |
|---|---|---|
| PDB accession code | 6C5Q | 6C5T |
| Space group | P 65 2 2 | P 65 2 2 |
| Cell dimensions | ||
| a, b, c (Å) | 65.19, 65.19, 368.45 | 63.64, 63.64, 365.35 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Resolution range (Å) | 61.4–2.4 (2.5–2.4) | 19.7–2.75 (2.9–2.75) |
| Rmerge (%)a | 8.9 (5.6) | 8.4 (4.1) |
| Rpim (%) | 6.7 (82) | 8.0 (83) |
| Mean (I)/σ(I) | 40.6 (1.5) | 31.0 (1.6) |
| Completeness | 99.0 (98.1) | 97.8 (95.4) |
| Multiplicity | 53.4 (55.4) | 18.8 (19.9) |
| Structure refinement | ||
| Resolution range (Å) | 41.6–2.4 | 19.7–2.75 |
| Unique reflections | 19,215 (1,837) | 12,275 (1,165) |
| Rworkb | 0.249 (0.38) | 0.254 (0.41) |
| Rfreec | 0.277 (0.423) | 0.286 (0.402) |
| Total number of | ||
| Non-hydrogen atoms | 2,293 | 2,150 |
| Protein atoms | 2,179 | 2,039 |
| Ligand atoms | 80 | 38 |
| Water molecules | 34 | 73 |
| RMSD | ||
| Bond length (Å) | 0.002 | 0.001 |
| Bond angle (deg) | 0.45 | 0.38 |
| B-factors (Å2) | ||
| Overall | 75.57 | 97.27 |
| Average protein atoms | 76.13 | 98.04 |
| Average ligand atoms | 68.64 | 90.96 |
| Average solvent | 55.63 | 78.83 |
Values in parentheses correspond to the last shell.
a
Rmerge = Σ |I − < I > |/Σ I.
b
Rwork = Σ |Fo − Fc|/Σ |Fo| for all data excluding data used to calculate Rfree.
c
Rfree = Σ |Fo − Fc|/Σ |Fo|, for all data.