Table 1. Results of quantum refinements of the crystal structure with PDB code 3u7q with different values of the weight factor w A, showing the R free and R work factors and the RSZD score of the P-cluster (the maximum value for the Fe and S atoms in the P-cluster in the two conformations), as well as the strain energy of the QM system.
The first line shows the results for the original crystal structure and the second line shows the results for a refinement in which no QM or MM data are used for the P-cluster.
| Occupancies | Strain energy (kJ mol−1) | ||||||
|---|---|---|---|---|---|---|---|
| wA | PN | P2+ | R free | R work | RSZD | PN | P2+ |
| 3u7q | 0.20 | 0.80 | 0.1602 | 0.1439 | 22.1 | 147.0 | 66.8 |
| No-MM | 0.20 | 0.80 | 0.1601 | 0.1433 | 14.2 | 18.4 | 98.4 |
| 0.00 | 0.20 | 0.80 | 0.1642 | 0.1480 | 99.9 | 0.0 | 0.0 |
| 0.01 | 0.20 | 0.80 | 0.1604 | 0.1442 | 21.4 | 1.1 | 10.4 |
| 0.03 | 0.20 | 0.80 | 0.1603 | 0.1440 | 13.6 | 4.3 | 17.5 |
| 0.08 | 0.20 | 0.80 | 0.1602 | 0.1438 | 10.4 | 8.6 | 22.9 |
| 0.10 | 0.20 | 0.80 | 0.1601 | 0.1437 | 9.0 | 10.2 | 23.7 |
| 0.30 | 0.20 | 0.80 | 0.1601 | 0.1438 | 9.1 | 31.3 | 24.6 |
| 0.10 | 0.10 | 0.90 | 0.1602 | 0.1438 | 5.1 | 5.8 | 24.3 |
| 0.10 | 0.15 | 0.85 | 0.1602 | 0.1439 | 7.7 | 8.1 | 24.0 |
| 0.10 | 0.20 | 0.80 | 0.1601 | 0.1437 | 9.0 | 10.2 | 23.7 |
| 0.10 | 0.30 | 0.70 | 0.1600 | 0.1437 | 24.6 | 16.6 | 23.5 |