Extended Data Table 2 ∣. X-ray data collection, processing and refinement statistics.
Numbers in parentheses correspond to statistics of the highest resolution shell.
| 2CoII-(AB)2 | 2NiII-(AB)2 | 1CuII-(AB)2 | 1CoII_H100A(AB)2 | 1NiII_H100A(AB)2 | |
|---|---|---|---|---|---|
| PDB ID | 7MK4 | 7LRV | 7LV1 | 7N4G | 7N4F |
| Data collection | |||||
| Resol. range (Å) | 34.42 - 1.269 (1.315 - 1.269) | 41.61 - 1.4 (1.45 - 1.4) | 37.88 - 1.91 (1.978 - 1.91) | 34.6 - 1.93 (1.999 - 1.93) | 35.03 - 1.8 (1.864 - 1.8) |
| Space group | P 21 21 21 | P 21 21 21 | P 1 21 1 | P 1 21 1 | P 1 21 1 |
| Unit cell (Å, °) | 54.53 61.08 64.57 90 90 90 |
54.91 60.72 63.77 90 90 90 |
34.17 83.21 38.57 90 100.83 90 |
35.21 78.27 39 90 100.68 90 |
34.47 84.65 39.14 90 100.51 90 |
| Total reflections | 416194 (26635) | 1371309 (118524) | 131503 (8872) | 217256 (21702) | 242223 (24300) |
| Unique reflections | 57551 (5614) | 42610 (4185) | 16289 (1530) | 15651 (1535) | 20432 (1985) |
| Multiplicity | 7.2 (4.7) | 32.2 (28.3) | 8.07 (5.8) | 13.9 (14.0) | 11.9 (11.8) |
| Completeness (%) | 99.79 (98.86) | 99.80 (99.12) | 98.82 (93.62) | 98.89 (98.65) | 96.31 (96.60) |
| Mean I/sigma(I) | 10.0 (1.5) | 152.76 (9.62) | 20.9 (5.8) | 159.03 (6.55) | 271.29 (19.40) |
| Wilson B-factor | 14 | 16.52 | 15.15 | 36.53 | 25.88 |
| R-merge | 0.067 (0.847) | 0.744 (0.9591) | 0.063 (0.214) | 0.5892 (0.8141) | 0.5845 (0.5606) |
| R-meas | 0.072 (0.953) | 0.7563 (0.9731) | 0.067 (0.237) | 0.6126 (0.8456) | 0.6132 (0.5889) |
| R-pim | 0.024 (0.429) | 0.1333 (0.1631) | 0.022 (0.099) | 0.1643 (0.2242) | 0.1812 (0.1773) |
| CC1/2 | 0.999 (0.765) | 0.738 (0.804) | 0.999 (0.978) | 0.82 (0.83) | 0.749 (0.817) |
| Refinement | |||||
| Reflections used in refinement | 57550 (5612) | 42605 (4183) | 16289 (1511) | 15519 (1533) | 19738 (1986) |
| Reflections used for R-free | 2002 (191) | 1995 (193) | 1625 (150) | 1549 (153) | 1974 (199) |
| R-work | 0.1960 (0.3160) | 0.1901 (0.2097) | 0.1908 (0.2724) | 0.2640 (0.3957) | 0.2078 (0.2966) |
| R-free | 0.2135 (0.3582) | 0.2161 (0.2557) | 0.2371 (0.2766) | 0.3245 (0.4594) | 0.2537 (0.3489) |
| Number of non-hydrogen atoms | 2123 | 1975 | 1927 | 1757 | 1801 |
| macromolecules | 1671 | 1636 | 1670 | 1651 | 1640 |
| ligands | 90 | 88 | 91 | 87 | 87 |
| solvent | 362 | 251 | 166 | 19 | 74 |
| Protein residues | 214 | 214 | 214 | 214 | 214 |
| RMS(bonds) | 0.006 | 0.006 | 0.008 | 0.009 | 0.008 |
| RMS(angles) | 0.81 | 0.78 | 0.84 | 1.19 | 0.93 |
| Ramachandran favored (%) | 100 | 99.04 | 99.52 | 96.63 | 99.52 |
| Ramachandran allowed (%) | 0 | 0.96 | 0.48 | 3.37 | 0.48 |
| Ramachandran outliers (%) | 0 | 0 | 0 | 0 | 0 |
| Rotamer outliers (%) | 0 | 0 | 0 | 0 | 0.61 |
| Clashscore | 1.76 | 1.8 | 3.79 | 12.11 | 4.48 |
| Average B-factor | 19.01 | 23.24 | 18.1 | 49.13 | 32.97 |
| macromolecules | 17.84 | 22.77 | 17.93 | 49.45 | 33.31 |
| ligands | 15.22 | 21.96 | 13.72 | 46.2 | 26.74 |
| solvent | 25.36 | 26.73 | 22.24 | 34.22 | 32.78 |