Table 1 Data collection and refinement statistics
Pt derivative | Native | Native | Product-bound | ||
|---|---|---|---|---|---|
High energy remote | Inflection | P1 crystal form | C2 crystal form | P1 crystal form | |
Data collection | |||||
Wavelength (Å) | 1.05372 | 1.07194 | 1.0 | 1.0 | 1.0 |
Space group | P1 | P1 | P1 | C2 | P1 |
Resolution (Å) | 30–1.95 | 30–1.95 | 30–1.48 | 30–2.78 | 30–1.46 |
Unit cell dimensions | |||||
a, b, c (Å) | 90.77, 100.83, 125.38 | 90.79, 100.84, 125.40 | 90.28, 100.57, 125.03 | 363.95, 239.63, 121.63 | 90.63, 100.99, 125.38 |
α, β, δ (°) | 80.50, 70.34, 83.74 | 80.50, 70.34, 83.74 | 80.50, 70.32, 83.43 | 90, 100.13, 90 | 80.40, 70.48, 83.99 |
Total observations | 1,733,160 | 1,720,628 | 2,458,178 | 834,222 | 1,333,537 |
Unique reflections | 291,399 | 291,203 | 656,693 | 257,393 | 673,887 |
Multiplicity | 5.9 (5.9) | 5.9 (5.9) | 3.7 (3.7) | 3.2 (3.2) | 2.0 (2.0) |
Completeness (%) | 97.7 (96.3) | 97.7 (96.2) | 97.0 (95.4) | 99.7 (99.9) | 94.4 (92.9) |
I/σ(I) | 21.96 (4.81) | 21.27 (4.30) | 25.44 (2.28) | 11.24 (2.47) | 19.84 (2.14) |
Rmerge (%) | 15.0 (76.8) | 15.3 (82.6) | 7.3 (74.1) | 13.9 (62.5) | 3.2 (24.3) |
Refinement | |||||
Resolution (Å) | 30.0–1.48 | 29.95–2.78 | 23.27–1.46 | ||
Reflections [> 0σ(F)], working/test | 590,498/32,922 | 228,380/12,744 | 606,381/33,731 | ||
R factor/Rfree | 0.137/0.184 | 0.182/0.219 | 0.114/0.148 | ||
R.m.s.d., bond lengths (Å)/ angles (°) | 0.018/1.697 | 0.017/1.851 | 0.009/1.514 | ||
Average B factor (Å2)/No. of atoms | |||||
Protein | 21.1/28,967 | 29.9/58385 | 16.7/29,026 | ||
Sugar and other ligands | 35.0/286 | 58.3/220 | 27.0/534 | ||
Water | 36.8/4,043 | 26.3/1344 | 33.4/4914 | ||
Ramachandran plot, residues in (%) | |||||
Most favored regions | 89.1 | 84.3 | 89.2 | ||
Additionally allowed regions | 10.1 | 14.7 | 10.0 | ||
Generously allowed regions | 0.8 | 1.0 | 0.8 | ||
Disallowed regions | 0.0 | 0.0 | 0.0 | ||
PDB code | 7W1C | 7W1D | 7W1E | ||