Table 2. Rhenium occupancy values, anomalous difference map peaks and residual F o − F c densities as found in the crystal structures organized by weeks since the crystallization was set up and with the respective wavelengths given in parentheses.
MSO, metal site occupancy; AD, anomalous density (σ); RD, residual F o − F c density (σ).
| Week 1 (1.54 Å) | Week 3 (0.976 Å) | Week 9 (0.976 Å) | Week 11 (1.54 Å) | Week 14 (1.54 Å) | Week 18 (0.976 Å) | Week 38 (0.976 Å) | Week 38 (1.54 Å) | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Residue | MSO | AD | RD | MSO | AD | RD | MSO | RD | RD | MSO | AD | RD | MSO | AD | RD | MSO | RD | RD | MSO | AD | RD | MSO | AD | RD |
| Covalent sites | ||||||||||||||||||||||||
| His15 | 0.56 | 3.7 | 7.4 | 0.75 | 29.6 | 9.1 | 0.68 | 51.8 | 4.6 | 0.75 | 20.1 | 4.1 | 0.65 | 18.1 | 4.2 | 0.84 | 53.8 | 5.7 | 0.84 | 55.5 | 5.5 | 0.84 | 35.2 | 12.1 |
| Asp18 | – | – | 5.9 | 0.20 | 9.1 | 4.4 | 0.17 | 10.6 | 5.3 | 0.13 | 5.1 | – | 0.19 | 4.4 | – | 0.21 | 11.9 | 5.2 | 0.17 | 8.6 | – | 0.18 | 5.8 | – |
| Asn46 | – | – | – | 0.21 | 6.8 | – | 0.08 | 3.9 | – | – | – | – | – | – | – | 0.2 | 4.3 | – | – | – | – | – | – | – |
| Asp52 | – | – | – | 0.21 | 6.8 | – | 0.08 | 3.9 | – | – | – | – | – | – | – | 0.2 | 4.3 | – | – | – | – | – | – | – |
| Asp101 | 0.54 | 5.8 | 8.9 | 0.68 | 23.6 | 6.5 | 0.44 | 50.7 | 7.8 | 0.55 | 18.9 | 7.3 | 0.56 | 15.3 | 9.0 | 0.58 | 43.7 | 7.1 | 0.43 | 39.4 | 9.7 | 0.56 | 35.2 | 8.5 |
| Asp119 | 0.44 | 5.7 | 4.7 | 0.64 | 30.8 | 5.5 | 0.48 | 58.9 | 4.2 | 0.6 | 23.9 | 5.3 | 0.65 | 22.8 | 3.5 | 0.58 | 64.7 | 4.1 | 0.53 | 54.6 | 4.0 | 0.57 | 30.9 | 5.0 |
| Other sites | ||||||||||||||||||||||||
| Arg14 | – | – | – | 0.19 | 8.8 | 3.8 | 0.19 | 4.6 | 4.4 | 0.09 | 9.5 | 5.3 | 0.15 | 6.6 | – | 0.10 | 19.2 | 14.5 | 0.23 | 21.5 | 6.7 | 0.17 | 12.5 | 4.1 |
| Tyr23 | – | – | – | – | – | – | – | – | – | 0.09 | 5.7 | – | 0.26 | 5.6 | – | – | – | – | 0.23 | 3.3 | 3.6 | 0.31 | 6.5 | – |
| Pro70 | – | – | – | 0.20 | 7.6 | – | 0.18 | 4.3 | – | 0.08 | 4.2 | – | 0.12 | 3.8 | – | 0.13 | 12.3 | 3.1 | 0.13 | 7.8 | – | 0.14 | 5.5 | – |
| Asp101 | – | – | – | 0.20 | 4.8 | – | – | – | – | – | – | – | – | – | – | 0.11 | 5.6 | – | – | – | – | – | – | – |
| Trp123 | – | – | – | 0.27 | 3.3 | – | – | – | – | – | – | – | – | – | – | – | – | – | 0.26 | 4.2 | – | 0.28 | 3.5 | – |
| Asp129 | – | – | – | 0.29 | 10.1 | 3.8 | 0.21 | 8.7 | 3.4 | 0.15 | 5.4 | – | – | – | – | 0.26 | 11.6 | 10.1 | 0.21 | 9.1 | – | 0.34 | 6.1 | 3.7 |