TABLE 1.
Data collection statistics and refinement statistics
Values in parentheses are for the outer resolution shell.
| Native (NylCA) | K2PtCl4 derivative (NylCA) | ||
|---|---|---|---|
| Data collection statistics | |||
| Space group | I222 | I222 | |
| Unit cell (Å) | |||
| a | 155.86 | 155.99 | |
| b | 214.45 | 214.72 | |
| c | 478.80 | 477.82 | |
| Wavelength (Å) | 1.0000 | 1.0000 | |
| Resolution (outer shell) (Å) | 30-2.00 (2.07-2.00) | 30-2.20 (2.28-2.20) | |
| Total reflections | 1,789,588 | 2,786,883 | |
| Unique reflections (outer shell) | 501,977 (38,621) | 398,011 (36,644) | |
| Completeness (outer shell) (%) | 94.3 (73.0) | 99.0 (91.7) | |
| Rmerge (outer shell) (%) | 11.1 (25.4) | 6.4 (46.2) | |
| <I / σ(I)> (outer shell) | 10.6 (2.32) | 26.1 (2.87) | |
| Multiplicity | 3.6 (2.0) | 7.0 (4.8) | |
| Refinement statistics | |||
| Resolution range (outer shell) (Å) | 50-2.00 (2.07-2.00) | ||
| Rworka (outer shell) (%) | 22.3 (31.9) | ||
| Rfreea (outer shell) (%) | 25.2 (33.5) | ||
| No. of protein atoms | 37,819 | ||
| No. of water molecules | 3,006 | ||
| r.m.s. deviations from ideal values | |||
| r.m.s. bond distances (Å) | 0.006 | ||
| r.m.s. bond angles (°) | 0.9 | ||
| Dihedral angles (°) | 22.3 | ||
| Improper angles (°) | 0.74 | ||
| Ramachandran plot | |||
| Favored (%) | 96.2 | ||
| Allowed (%) | 99.9 | ||
| Outliers | 4 | ||
a R = Σhkl ‖Fobs| − k|Fcalc‖ (Σhkl|Fobs|)−1; k = scaling factor.