Extended Data Table 3 ∣. X-ray data collection, processing and refinement statistics.
Numbers in parentheses correspond to statistics of the highest resolution shell.
| 2NiII-(AB)2 (NiII/CuII) |
2NiII-(AB)2 (CuII/NiII) |
2CoII-(AB)2 (CoII//CuII) |
2CoII-(AB)2 (CuII//CoII) |
|
|---|---|---|---|---|
| PDB ID | 7LR5 | 7LRA | 7LRB | 7LRR |
| Data collection | ||||
| Resol. range (Å) | 41.32 - 1.7 (1.761 - 1.7) | 41.65 - 1.7 (1.761 - 1.7) | 41.63 - 1.78 (1.844 - 1.78) | 44.27 - 1.89 (1.958 - 1.89) |
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Unit cell (Å, °) | 54.63 60.92 63.16 90 90 90 |
54.76 61 64.16 90 90 90 |
54.63 61.05 64.30 90 90 90 |
54.51 61.15 64.17 90 90 90 |
| Total reflections | 919338 (85881) | 686593 (63701) | 541511 (41580) | 531273 (31757) |
| Unique reflections | 23765 (2334) | 24213 (2371) | 20861 (1911) | 17578 (1611) |
| Multiplicity | 38.7 (36.7) | 28.4 (26.8) | 26.0 (21.6) | 30.2 (19.4) |
| Completeness (%) | 99.50 (99.62) | 99.54 (99.37) | 97.65 (91.70) | 98.54 (92.48) |
| Mean I/sigma(I) | 35.10 (6.50) | 49.46 (8.63) | 31.17 (6.16) | 14.77 (3.30) |
| Wilson B-factor | 17.96 | 17.98 | 17.17 | 16.99 |
| R-merge | 0.7238 (0.9307) | 0.7754 (0.8503) | 0.7359 (0.7766) | 0.8529 (0.9726) |
| R-meas | 0.7335 (0.9442) | 0.79 (0.8665) | 0.7509 (0.7961) | 0.8678 (0.9993) |
| R-pim | 0.1161 (0.156) | 0.1475 (0.1641) | 0.1447 (0.1692) | 0.156 (0.223) |
| CC1/2 | 0.878 (0.727) | 0.73 (0.771) | 0.676 (0.788) | 0.883 (0.417) |
| Refinement | ||||
| Reflections used in refinement | 23704 (2333) | 24165 (2371) | 20721 (1911) | 17488 (1611) |
| Reflections used for R-free | 2001 (196) | 2010 (198) | 1995 (180) | 1762 (158) |
| R-work | 0.1893 (0.2192) | 0.1802 (0.2215) | 0.1774 (0.2232) | 0.1902 (0.2544) |
| R-free | 0.2296 (0.2790) | 0.2141 (0.2508) | 0.2112 (0.2791) | 0.2294 (0.3165) |
| Number of non-hydrogen atoms | 1899 | 1968 | 1990 | 1940 |
| macromolecules | 1637 | 1635 | 1680 | 1667 |
| ligands | 88 | 88 | 90 | 90 |
| solvent | 174 | 245 | 220 | 183 |
| Protein residues | 214 | 214 | 214 | 214 |
| RMS(bonds) | 0.007 | 0.006 | 0.006 | 0.007 |
| RMS(angles) | 0.8 | 0.78 | 0.86 | 0.82 |
| Ramachandran favored (%) | 99.52 | 99.52 | 100 | 100 |
| Ramachandran allowed (%) | 0.48 | 0.48 | 0 | 0 |
| Ramachandran outliers (%) | 0 | 0 | 0 | 0 |
| Rotamer outliers (%) | 0 | 0 | 0.58 | 0 |
| Clashscore | 3 | 4.51 | 2.91 | 2.64 |
| Average B-factor | 20.56 | 21.82 | 19.86 | 19.43 |
| macromolecules | 20.34 | 21.23 | 19.41 | 19.26 |
| ligands | 19.44 | 20.83 | 17.83 | 17.48 |
| solvent | 23.22 | 26.13 | 24.08 | 21.93 |