Table 1. Summary of CMM results for the selected examples discussed in the text.
‘Borderline’ parameters are italicized and underlined, and ‘outlier’ parameters are shown in bold and underlined.
| Section | Case | ID | Res. | Metal | Occupancy | B factor (env.) | Ligands | Valence | nVECSUM | Geometry | gRMSD (°) | Vacancy | Bidentate |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| §3.1.1, Na, 5j72 | Original | A:998 | MG | Mg | 1 | 11.5 (10.3) | O5 | 0.9 | 0.15 | Trigonal bipyramidal | 9.8 | 0 | 0 |
| Validated | A:998 | NA | Na | 1 | 11.5 (10.3) | O5 | 1.2 | 0.15 | Trigonal bipyramidal | 9.8 | 0 | 0 | |
| §3.1.4, Ca, 2as8 | Original | A:1001 | MG | Mg | 1 | 15.6 (27.4) | O6 | 0.9 | 0.054 | Octahedral | 5.9 | 0 | 0 |
| Validated | A:1001 | CA | Ca | 1 | 25.5 (23.8) | O6 | 1.8 | 0.063 | Octahedral | 6.9 | 0 | 0 | |
| §3.3.3, Co, 1z3f | Original | B:31 | CO | Co | 1 | 44.8 (27) | N1 | 0.16 | 1 | Poorly coordinated | N/A | N/A | 0 |
| Validated | B:31 | NCO | Co | 1 | 36.8 (31) | N6 | 2.9 | 0.24 | Octahedral | 7.2 | 0 | 0 | |
| §3.3.4, Cu, 3iwx | Original | A:69 | CPT | Pt1 | 0.4 | 37.2 (39.1) | N2S4 | 3.7 | 0.22 | Octahedral | 24.1 | 0 | 0 |
| Validated | A:400 | CU | Cu | 1 | 39.2 (36.7) | S4 | 1.8 | 0.048 | Tetrahedral | 6.9 | 0 | 0 |