TABLE 1.
X-ray data and structure refinement statistics
| Parameter | Valuea for:
|
|
|---|---|---|
| PTC | AgDI | |
| Data statistics | ||
| Space group | P6322 | P21 |
| Unit cell | a = b = 118.6 Å, c = 227.4 Å, α = β = 90°, γ = 120° | a = 107.7 Å, b = 130.2 Å, c = 126.7 Å, α = γ = 90°, β = 93.6° |
| Resolution range (Å) | 76.25-3.00 (3.16-3.00) | 45.36-1.65 (1.74-1.65) |
| Rsym (%) overallb | 16.3 (37.7) | 7.1 (37.1) |
| Completeness (%) | 98.3 (98.3) | 100 (100) |
| I/σb | 21.9 (8.4) | 8.4 (2.0) |
| No. of total/unique reflections | 313,291/18,766 | 1,556,987/417,377 |
| Refinement statistics | ||
| Resolution range (Å) | 50.0-1.65 | |
| No. of polypeptide chains/amino acid residues | 8/2934 | |
| No. of agmatine molecules | 8 (as covalent adducts) | |
| No. of protein atoms/water molecules | 23,227/2,174 | |
| R factor/Rfreec | 16.8/19.2 | |
| RMSD bonds (Å)/angles (°) | 0.015/1.519 | |
| Ramachandran plot (%) (fav./all./gen.all./disall.)d | 87.6/11.7/0.7/0 | |
a
Values in parentheses are data for the highest-resolution shell.
b
Rsym = ΣI − 〈I〉/ΣI, where I is the observed intensity and 〈I〉 the average intensity. σ, standard deviation.
c
R factor = Σ h ∥Fobs| − |Fcalc∥/Σh |Fobs|, where |Fobs| and |Fcalc| are observed and calculated structure factor amplitudes, respectively, for all reflections (R factor). Rfree, R based on 5% of the data, which were withheld for the cross-validation test.
d
Obtained using PROCHECK (27). fav., favored. all., allowed. gen.all., generously allowed. disall., disallowed.