TABLE I.
X-ray crystallographic data and protein model refinement statistics.
| Cisplatin | Cisplatin | Cisplatin | Carboplatin | |
|---|---|---|---|---|
| Unit cell parameters (Å)/(deg) | a = 26.99 | a = 26.77 | A = 27.34 | a = 26.96 |
| b = 31.81 | b = 31.38 | B = 32.13 | b = 31.79 | |
| c = 34.07 | c = 33.86 | C = 34.29 | c = 34.05 | |
| α = 89.08 | α = 88.90 | Α = 88.04 | α = 88.76 | |
| β = 72.00 | β = 72.31 | Β = 71.17 | β = 71.99 | |
| γ = 67.81 | γ = 68.46 | γ = 68.35 | γ = 68.33 | |
| PDB id's | 4mwk a | 4mwm a | 4mwn a | 4oxe a |
| Data collection temperature (K) | 150 | 200 | 295 | 200 |
| Crystal size (mm) | 0.6 | 0.3 | 0.25 | 0.2 |
| Total absorbed X-ray dose (MGy) b | 0.31 | 0.37 | 0.48 | 0.31 |
| Crystal growth time | 5 weeks | 8 days | 6 weeks | 11 days |
| Observed reflections | 202732 | 118846 | 112029 | 156662 |
| Unique reflections | 51605 | 37288 | 19160 | 35817 |
| Resolution (Å) | 29.28–0.98 (1.02–0.98) | 32.09–1.12 (1.15–1.12) | 32.31–1.42 (1.51–1.42) | 32.21–1.13 (1.16–1.13) |
| Completeness (%) | 90.6 (51.7) | 95.1 (84.6) | 99.2 (98.4) | 94.1 (77.0) |
| Rmerge (%) | 0.045 (0.209) | 0.087 (0.179) | 0.145 (0.554) | 0.086 (0.310) |
| Mean I/sig(I) | 15.6 (3.2) c | 5.9 (2.1) | 6.8 (1.1) d | 7.2 (2.0) |
| Redundancy | 3.5 (0.6) | 2.2 (0.9) | 5.7 (2.0) | 2.9 (1.1) |
| Cruickshank diffraction precision index (Å) for coordinate error | 0.022 | 0.037 | 0.084 | 0.046 |
| Number of protein atoms | 1007 | 998 | 992 | 998 |
| Average B factor (Å2) for protein atoms | 7.2 | 11.4 | 14.7 | 9.4 |
| Number of water molecules | 142 | 94 | 41 | 98 |
| Average B factor (Å2) for water molecules | 16.4 | 19.7 | 22.6 | 30.2 |
| Number of cisplatin/carboplatin atoms | 15 | 11 | 4 | 13 |
| Average B factor (Å2) for cisplatin and carboplatin atoms | 33.5 | 38.8 | 27.1 | 36.3 |
| Number of other bound atoms | 85 | 72 | 28 | 54 |
| Average B factor (Å2) for other bound atoms | 18.9 | 35.4 | 29.3 | 32.0 |
| R factor/R free (%) | 11.7/14.5 | 14.7/18.7 | 20.8/23.5 | 17.7/22.1 |
| R factor all | 11.9 | 14.9 | 21.0 | 17.9 |
| root mean square deviation bond lengths (Å)/Angles (deg) | 0.039/2.907 | 0.023/2.323 | 0.021/2.247 | 0.031/2.592 |
| Ramachandran favoured | 97.5 | 97.5 | 96.0 | 95.8 |
| Ramachandran allowed | 2.5 | 2.5 | 3.2 | 4.2 |
| Ramachandran disallowed | 0 | 0 | 0.8 e | 0 |
a
The PDB validation reports for each structure are available in the PDB at the 4mwk, 4mwm, 4mwn and 4oxe entries.
b
Table 1 of the supplementary material31 shows the calculation used to estimate the total absorbed dose per dataset.
c
The geometric edge of the detector set the resolution to be at 0.98 Å resolution.
d
Resolution where ⟨I/SigI⟩ crosses 2 = 1.61 Å.
e
The residue in the disallowed region of the Ramachandran plot is Asn-103, and which is part of a turn region in the protein.