Table 1.
Data Collection and Refinement Statistics for PUUV Gn
| Data Collection | Native PUUV Gn | K2PtCl4 (Peak) |
|---|---|---|
| Beamline | Diamond I03 | Diamond I04 |
| Resolution (Å) | 62–2.28 (2.34–2.28) | 73–3.7 (3.80–3.70) |
| Space group | P1 | P1 |
| Cell dimensions (Å) | a = 51.6, b = 66.8, | a = 49.7, b = 67.3, |
| c = 77.4; α = 107.3, | c = 76.5; α = 105.1, | |
| β = 93.6, γ = 100.9 | β = 96.1, γ = 100.1 | |
| Wavelength (Å) | 0.9763 | 1.0721 |
| Unique reflections | 43,115 (3,176) | 9,824 (772) |
| Completeness (%) | 98.5 (97.6) | 98.9 (99.2) |
| Rmergea | 0.11 (0.82) | 0.17 (0.65) |
| I/σI | 12.1 (2.0) | 12.4 (3.0) |
| Average redundancy | 5.3 (5.0) | 10.4 (6.9) |
| CC1/2 |
1.0 (0.69) |
0.99 (0.86) |
|
Refinement | ||
| Resolution range (Å) | 73.3–2.28 (2.34–2.28) | |
| Number of reflections | 40,697 (2,974) | |
| Rfactor (%)b | 18.9 | |
| Rfree (%)c | 21.9 | |
| rmsd bonds (Å) | 0.012 | |
| rmsd angles (°) | 1.6 | |
| Atoms per asymmetric unit (protein/water/sugar) | 5,068/338/145 | |
| Average B factors (protein/water/sugar) (Å2) |
49.1/44.3/73.1 |
|
|
Model quality Ramachandran plot | ||
| Favored regions (%) | 97.5 | |
| Allowed regions (%) | 2.5 | |
Numbers in parentheses refer to the relevant outer resolution shell. rmsd, root mean square deviation from ideal geometry. See also Figure S1.
a
Rmerge = Σhkl Σi|I(hkl;i) − < I(hkl) > |/Σhkl ΣiI(hkl;i), where I(hkl;i) is the intensity of an individual measurement and < I(hkl) > is the average intensity from multiple observations.
b
Rfactor = Σhkl||Fobs| – k|Fcalc||/Σhkl |Fobs|.
c
Rfree equals the Rfactor as calculated above but using against 5% of the data removed prior to refinement.