Table 1.
Dataset | Native | Pt-derivative | Hg-derivative |
---|---|---|---|
Data collection | |||
Wavelength (Å) | 0.9999 | 1.0715 | 1.0093 |
Resolution (Å)a | 50-3.20 (3.37-3.20) | 50-3.80 (3.94-3.80) | 50-3.60 (3.73-3.60) |
Space group | P21 | P21 | P21 |
Cell dimension | |||
a, b, c (Å) | 188.53, 94.97, 204.08 | 190.14, 94.86, 204.86 | 187.45, 95.81, 204.17 |
α, β, γ (°) | 90.00, 89.97, 90.00 | 90.00, 90.01, 90.00 | 90.00, 90.12, 90.00 |
Completeness (%)a | 93.8 (93.8) | 99.9 (100) | 99.8 (99.4) |
Unique reflectionsa | 112427 (14848) | 71832 (7161) | 84784 (8354) |
Total reflections | 265336 | 478720 | 620862 |
<I/σI>a | 11.8 (1.8) | 19.9 (1.1) | 21.2 (2.1) |
Rsym (%)a,b | 4.4 (53.9) | 9.2 (100) | 13.5 (100) |
Redundancya | 2.4 (2.3) | 6.7 (6.4) | 7.3 (7.1) |
Copies in AU | 4 | 4 | 4 |
Twin fractionc | 0.30 | 0.43 | 0.29 |
Refinement | |||
Resolution (Å) | 20-3.20 | ||
No. of reflections | 108754 | ||
Rfactor/Rfree (%) | 26.63/30.47 | ||
R.m.s deviation | |||
Rmsd bond (Å) | 0.010 | ||
Rmsd angle (°) | 1.272 | ||
Ramachandran plot (%) | |||
Preferred regions | 97.9 | ||
Allowed regions | 2.1 | ||
Access code | 4IQJ |
Numbers in parentheses correspond to the highest resolution shell.
Rsym = Σ|I − <I>|/ΣI, where I is the observed intensity and <I> is the averaged intensity of multiple observation of symmetry- related reflections.
Twin fractions were estimated by the H test for twinning in SCALA.