Table 1. Statistics and refinement data of TV24 and VA34 P protein structures.
| Parameters | TV24 native P protein (6IR5) | TV24 P protein complex with A tetrasaccharide (6IS5) | VA34 native P protein (6J0Q) |
|---|---|---|---|
| Statistics | |||
| Space group | P42212 | P42212 | P43212 |
| Unit-cell parameters (Å) | a = b = 122.0 | a = b = 122.4 | a = b = 76.2 |
| c = 216.6 | c = 215.2 | c = 241.8 | |
| Wave length (Å) | 1.0000 | 1.0000 | 1.0000 |
| Resolution (Å)a | 50.00-2.60 (2.69-2.60) | 50.00-2.50 (2.59-2.50) | 50.00-2.00 (2.09-2.00) |
| Total observation | 345,842 | 461,448 | 428,954 |
| Unique reflections | 51,110 | 57,122 | 49,356 |
| Data Completeness (%)a | 99.9% (100.0%) | 100.0% (100.0%) | 99.9% (100.0%) |
| Rmerge (%)a,b | 17.1 (66.8) | 16.5 (51.8) | 14.0 (48.9) |
| I/σ(I)a | 10.7 (2.9) | 13.0 (4.5) | 30.0 (7.4) |
| Redundancya | 6.8 (6.9) | 8.1 (8.1) | 8.7 (8.3) |
| Refinement | |||
| No. of reflections in working set | 50,996 | 57,035 | 46,779 |
| No. of reflecions in test set | 2,586 | 2,889 | 2,497 |
| Rworkc | 0.203 | 0.186 | 0.180 |
| Rfreed | 0.233 | 0.229 | 0.216 |
| Root mean square deviation (r.m.s.d) | |||
| Bond lengths(Å) | 0.009 | 0.004 | 0.007 |
| Bond angles (°) | 0.72 | 0.73 | 1.21 |
| Average B factors (Å2) | |||
| Total | 35.2 | 24.5 | 23.5 |
| Protein | 35.3 | 24.2 | 22.6 |
| Tetrasaccharide | 33.0 | ||
| Solvent | 34.3 | 25.7 | 30.5 |
| Residues in the Ramachandran plot (%) | |||
| Favored | 99.1 | 97.9 | 99.0 |
| Allowed | 0.9 | 2.1 | 1.0 |
| Disallowed | 0 | 0 | 0 |
aValues in parentheses correspond to the shell of the highest resolution.
bRmerge = Σi|Ii−|/ΣiIi, where Ii and are the observed and mean intensity of related reflections with common indices h,k, and l.
cRwork=Σ||Fobs|-|Fcal||/Σ|Fobs|, where Fobs and Fcal are observed and calculated structure factors, respectively.
dRfree = ΣT||Fobs|-|Fcal||/ΣT|Fobs|, T is a randomly selected test data set (∼5%) of total reflections and was set aside before structure refinement.