Table I. Data collection and refinement statistics.
| Data set | Acetate bound | Folinic bound | Folate bound | K2PtCl4 | Pb(CH3COO)2 |
|---|---|---|---|---|---|
| X-ray source | ESRF ID14.4 | DESY X11 | DESY X11 | ESRFID14.4 | ESRFID14.4 |
| Space group | C222 | ||||
| Cell parameters | a = 71.4 Å | ||||
| b = 226.7 Å | |||||
| c = 120.7 Å | |||||
| Solvent content | 54.3% | ||||
| Resolution (Å)a | 15–1.6 (1.65–1.6) | 20–2.1 (2.15–2.1) | 15–1.65 (1.7–1.65) | 20–2.0 (2.05–2.0) | 20–2.0 (2.05–2.0) |
| Unique reflections | 114 767 | 46 564 | 106 504 | 60 161 | 64 856 |
| Redundancy | 3.2 | 2.5 | 5.4 | 4.3 | 3.5 |
| Completeness (%)a | 97.2 | 88.3 | 99.3 | 99.8 | 98.6 |
| Rsym (%)a,b | 9.6 (52.1) | 7.3 (34.4) | 6.7 (34.6) | 10.6 (42.6) | 9.8 (35.8) |
| I/σIa | 7.4 (2.1) | 6.2 (2.2) | 11.9 (2.8) | 9.2 (3.8) | 9.1 (3.2) |
| Sites | 3 | 4 | |||
| Phasing power | 0.60/0.54 | 0.66/0.58 | |||
| (acentric/centric) | |||||
| Cullis (acentric/centric/anomal.) |
|
|
|
0.93/0.86/0.95 |
0.93/0.90/0.97 |
| Refinement | |||||
| PDB code | 1PJ5 | 1PJ7 | 1PJ6 | ||
| Resolution (Å) | 15–1.60 | 20–2.10 | 15–1.65 | ||
| R-factor (%)c | 16.0 (28.0) | 15.9 (20.0) | 15.8 (21.2) | ||
| Rfree (%)c | 19.8 (30.0) | 22.2 (27.4) | 19.3 (24.2) | ||
| R.m.s.ds | |||||
| Bond length (Å) | 0.017 | 0.021 | 0.016 | ||
| Bond angles (°) | 1.578 | 1.837 | 1.634 | ||
| Average B-factor | 22.9 | 33.3 | 25.3 | ||
| Atoms | 8097 | 7104 | 7985 | ||
| Ramachandran plot | |||||
| Core (%) | 92.1 | 91.3 | 91.9 | ||
| Allowed (%) | 7.6 | 8.6 | 8.0 | ||
| Generously (%) | 0.3 | 0.1 | 0.1 | ||
aValues in parentheses are for the highest resolution shell.
aRsym(I) = ΣhΣi|Ih,i – <Ih>|ΣhΣiIh,i, where I is the observed intensity and <I> is the average intensity of multiple observations of symmetry-related reflections.
bRcryst = Σ||Fo| –|Fc||/Σ|Fo|; Rfree is the same as Rcryst but was calculated using a separate validation set of 5% of the reflections that were excluded from the refinement process.