Table I.
Data collection and refinement statistics.
| Native (PDB 4F3V) | KAu(CN)2 derivative | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.0000 | 1.0000 |
| Space group | P2l2121 | P2l2121 |
| Cell dimensions | ||
| a, b, c (Å) | 73.23, 92.51, 105.71 | 74.32, 92.58, 105.76 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 29.6–2.00 (2.11–2.00)a | 29.6–2.49 (2.63–2.49) |
| R sym | 0.101 (0.782) | 0.122 (0.508) |
| I / σI | 14.2 (2.5) | 13.9 (4.4) |
| Completeness (%) | 99.8 (99.3) | 99.4 (96.8) |
| Multiplicity | 5.7 (5.7) | 7.3 (7.2) |
| Anomalous completeness (%) | 99.3 (96.1) | |
| Anomalous multiplicity | 3.9 (3.8) | |
| Refinement | ||
| Resolution (Å) | 29.6–2.00 | |
| No. reflections (total / free) | 49226 / 2525 | |
| Rwork / Rfree | 0.174 / 0.211 | |
| No. atoms | ||
| Protein | 4135 | |
| Ligand/ion | 33 | |
| Water | 453 | |
| B-factors | ||
| Protein | 26.2 | |
| Ligand/ion | 56.4 | |
| Water | 36.3 | |
| Wilson B | 30.8 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.011 | |
| Bond angles (°) | 1.286 | |
| Ramachandran distribution (%)b | ||
| Favored | 98.5 | |
| Outliers | 0.0 |
a
Values in parentheses are for the highest-resolution shell.
b
Calculated using the MolProbity server (http://molprobity.biochem.duke.edu).