Table 2.
Summary of data collection and refinement statistics for CheY DR complexed with MoO42− or WO42−.
| Diffraction Data | CheY DR + MoO42−, Mn2+ | CheY DR + WO42−, Mn2+ |
|---|---|---|
| Diffraction Data Statistics | ||
|
| ||
| PDB code | 3RVR | 3RVS |
| Source | APS 22-BM | APS 22-BM |
| Space Group | P212121 | P212121 |
| a, b, c (Å) | 53.51, 53.63, 161.84 | 53.56, 53.62, 162.82 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 1.02631 | 1.02631 |
| Resolution (Å)a | 50-2.10 | 50-2.10 |
| (Last Shell) (Å) | 2.15-2.10 | 2.15-2.10 |
| Unique Reflections | 27965 | 52812 |
| Completeness (Last Shell) (%) | 99.8 (100) | 99.9 (100) |
| Average I/σI (Last Shell) | 20.2 (5.3) | 15.3 (4.3) |
| Redundancy (Last Shell) | 7.0 (6.7) | 11.2 (11.4) |
| Rsymb (Last Shell) (%) | 7.2 (38.4) | 11.3 (60.3) |
| Refinement Statistics | ||
| Refinement Package | PHENIX 1.7_650 | PHENIX 1.7_650 |
| Resolution range (Å) | 19.73-2.10 | 19.31-2.10 |
| Reflections | 27715 | 52807 |
| Non-solvent atomsc | 1995 | 1986 |
| Solvent and hetero-atomsc | 385 | 378 |
| Molecules in Asymmetric Unit | 2 | 2 |
| Rms deviation from ideality | ||
| Bond lengths (Å) | 0.011 | 0.010 |
| Bond angles (°) | 1.288 | 1.328 |
| Rd value (%) | 17.1 | 14.8 |
| Rd free (%) | 18.8 | 18.4 |
a
Resolution limit was defined as the highest resolution shell where the average I/σI was >2.
b
Rmerge = ΣhklΣi|Ii(hkl) - <I(hkl)> |/ΣhklΣII(hkl).
c
Non-hydrogen atoms, alternate atoms are counted once.
d
R = Σ | Fo - Fc |/ΣFo. ~5% of reflections were used to calculate Rfree.