Table 1.
Crystallographic and Refinement Statistics a
| Ag85C–azido ebselen |
Ag85C–adamantyl ebselen |
|
|---|---|---|
| PDB ID | 5KWJ | 5KWI |
| Data Collection | ||
| diffraction source | APS LS-CAT F | APS LS-CAT G |
| wavelength (Å) | 0.97872 | 0.97857 |
| space group | C2221 | P43212 |
| a, b, c (Å) | 88.474, 88.479, 161.950 |
63.405, 63.405, 160.210 |
| α, β, γ (deg) | 90, 90, 90 | 90, 90, 90 |
| mosaicity (deg) | 0.605 | 0.318 |
| resolution range (Å) | 49.51–2.01 | 40.85–1.30 |
| no. of unique reflections | 42348 (3917) | 81206 (7968) |
| completeness (%) | 99.32 (93.13) | 99.96 (99.67) |
| redundancy | 14.9 (15.0) | 13.0 (6.9) |
| ⟨I/σ(I)⟩ | 20.91 (5.50) | 20.00 (2.69) |
| Rmeas | 0.104 (0.563) | 0.071 (0.578) |
| overall B factor from Wilson plot (Å2) |
24.59 | 14.90 |
| Refinement | ||
| resolution range (Å) | 49.51–2.01 | 40.85–1.3 |
| completeness (%) | 99.32 (93.13) | 99.94 (99.67) |
| Rwork/Rfree (%) | 16.23/19.68 | 16.60/17.63 |
| total no. of atoms | 4781 | 2533 |
| protein | 4452 | 2237 |
| solvent | 328 | 296 |
| RM.S.Deviations | ||
| bonds (Å) | 0.008 | 0.006 |
| angles (deg) | 1.090 | 1.550 |
| average B factors (Å2) | 24.59 | 14.88 |
| protein | 25.80 | 15.80 |
| solvent | 34.00 | 25.20 |
| Ramachandran Plot | ||
| most favored (%) | 96.81 | 97.53 |
| allowed (%) | 3.19 | 2.47 |
a
Parentheses indicate the values for the highest resolution shell.