TABLE 1.
| Parameter | Value for data set: |
|||||
|---|---|---|---|---|---|---|
| D212 | D212-K2PtCl4 |
D212-NaBr peak | D212-MnCl2 | |||
| Inflection | Peak | Remote | ||||
| Wavelength (Å) | 0.95369 | 1.07270 | 1.07203 | 0.82653 | 0.91163 | 1.54 |
| Space group | P21 | P21 | P21 | P21 | P21 | P21 |
| Cell constants | ||||||
| a, b, c (Å) | 56.68, 82.11, 60.29 | 56.55, 82.02, 60.18 | 56.31, 81.76, 59.93 | 56.49, 81.88, 60.10 | 56.57, 81.59, 60.53 | 56.40, 80.48, 59.78 |
| α, β, γ (degrees) | 90.0, 115.48, 90.0 | 90.0, 115.41, 90.0 | 90.0, 115.44, 90.0 | 90.0, 115.40, 90.0 | 90.0, 115.03, 90.0 | 90.0, 114.84, 90.0 |
| Resolution range (Å) | 50-2.4 (2.49-2.40) | 50-3.05 (3.16-3.05) | 50-2.8 (2.9-2.8) | 50-3.35 (3.47-3.35) | 50-2.8 (2.9-2.8) | 50-3.7 (3.83-3.70) |
| No. of unique reflections | 18,121 (1,868) | 9,530 (958) | 12,089 (1,207) | 7,233 (708) | 12,107 (1,186) | 4,952 (501) |
| Avg redundancy | 3.1 (3.0) | 6.3 (6.4) | 6.3 (6.3) | 6.4 (6.4) | 7.3 (5.9) | 3.1 (2.9) |
| I/σ | 32.6 (4.3) | 41.4 (7.5) | 45.2 (7.1) | 29.06 (6.9) | 28.6 (3.7) | 9.2 (2.7) |
| Completeness (%) | 92.9 (95.7) | 99.9 (100) | 99.2 (100) | 98.8 (99.4) | 99.5 (96.9) | 93.9 (96.5) |
| Rsymc (%) | 3.4 (32.6) | 6.2 (29.3) | 6.5 (30.8) | 7.9 (31.7) | 7.2 (33.2) | 11.5 (31.0) |
a
Data were integrated, scaled, and reduced using the HKL-2000 software package (41).
b
Numbers in parentheses refer to the highest-resolution shell.
c
Rsym = 100·ΣhΣi|I(h) − <I(h)>|/ΣhI(h) where Ii(h) is the ith measurement of reflection h and <I(h)> is the average value of the reflection intensity.