Table 2.
Data collection and refinement statistics for SOD‐3 Q142H (PDB 6ELK).
| MnSOD‐3[Q142H] | |
|---|---|
| Data statistics Source | Rigaku MicroMax‐007 rotating anode |
| Wavelength (Å) | 1.541 |
| Resolution range (Å)[a] | 53.18–1.65 (1.69–1.65) |
| Space group | P41212 |
| Unit‐cell parameters (Å) | a=b=81.5, c=137.8 |
| Completeness (%)[a] | 99.8 (97.3) |
| No. of observed reflections | 581095 |
| No. of unique reflections | 56496 |
| Redundancy | 10.3 (7.0) |
| <I/σ(I)>[a] | 30.1 (2.9) |
| R merge (%)[a,b] | 3.8 (52.9) |
| R pim (%)[a,c] | 1.7 (30.9) |
| CC 1/2 | 0.99 (0.82) |
| Refinement statistics | |
| Resolution range for refinement (Å) | 53.18–1.65 |
| R factor (%) | 18.3 |
| R free (%)[d] | 21.0 |
| No. of protein non‐H atoms | 3172 |
| No. of water molecules | 303 |
| No. of manganese ions | 2 |
| No. of sulfate ions | 6 |
| No. of glycerol molecule | 1 |
| R.m.s.d bond lengths (Å) | 0.008 |
| R.m.s.d bond angles (°) | 1.2 |
| Average overall B factor (Å2) | |
| Protein | 33 |
| Water | 36 |
| Manganese ions | 19 |
| Sulfate ions | 52 |
| Glycerol | 36 |
| Ramachandran analysis, the percentage of residues in the regions of plot (%)[e] | |
| Favoured region | 97.4 |
| Outliers | 0 |
| PDB code | 6ELK |
[a] Values given in parentheses correspond to those in the outermost shell of the resolution range. [b] R merge=∑hkl∑i|I i(hkl)−⟨I(hkl)⟩|/∑hkl∑I i(hkl) [c] R pim=∑hkl{1/[N(hkl)−1]}1/2∑i|I i(hkl)−⟨I(hkl)⟩|/∑hkl∑i I i(hkl) [d] R free was calculated with 5 % of the reflections set aside randomly. [e] Ramachandran analysis using the program MolProbity.17