Table 1.
Crystallographic data collection and refinement statistics
| Parameter | Native | Hg |
|---|---|---|
| Crystal data | ||
| Space group | I422 | I422 |
| Cell dimensions (Å) | ||
| a | 67.565 | 67.776 |
| c | 87.544 | 87.456 |
| Diffraction dataa | ||
| Wavelength (Å) | 1.08 | 1 |
| Resolution (Å) | 50–1.85 (1.92–1.85) | 50–2.2 (2.28–2.2) |
| Rmergeb (%) | 4.5 (46.8) | 8.5 (61.5) |
| I/I | 47.5 (6.0) | 41.1 (6.7) |
| Completeness (%) | 100 (100) | 100 (100) |
| Redundancy of data | 15.2 (14.1) | 29.9 (27.5) |
| Phasing statistics | ||
| Riso | 32.2 | |
| No. sites | 4 | |
| Rcullis (acentric/centric) | 0.673/0.339 | |
| Structure refinement | ||
| Resolution (Å) | 47.4–1.85 (1.97–1.85) | |
| No. reflections | 8692 | |
| Rwork/Rcfree (%) | 20.3/23.5 (20.5/26.3) | |
| No. atoms | ||
| Protein | 690 | |
| Water | 25 | |
| Average isotropic (or equivalent) B-factors | ||
| Macromolecule | 45.135 | |
| Main chain (85 residues) | 40.857 | |
| Side chain (74 residues) | 49.290 | |
| Solvent | 41.21 | |
| R.m.s deviations from ideal | ||
| Bond lengths (Å) | 0.008 | |
| Bond angles (°) | 0.984 | |
| Ramachandran analysis (%) | ||
| Favored | 97.5 | |
| Additionally allowed | 2.5 | |
| Disallowed | 0 |
aValues in parentheses are for the highest resolution shell.
bRmerge = Σhkl Σi |Ii(hkl) − <I(hkl)> |/Σhkl Σi Ii(hkl), where Ii(hkl) and <I(hkl)> are the intensity of measurement i and the mean intensity for the reflection with indices hkl, respectively.
cRwork = Σhkl[||Fobs| − k|Fcalc||]/Σhkl[|Fobs|]; Rfree = ΣhklCT [||Fobs| − k|Fcalc||]/ΣhklCT[|Fobs|]; hklCT – test set.