TABLE 1.
Data collection and refinement statistics for Avi-NaalL
The data in parentheses refer to the highest resolution shell. Amino acids of the AviTEV-tag and first seven N-terminal amino acids of Avi-NaalL are disordered and not modeled in the structure. RMSD, root mean square deviation; AU, asymmetric unit.
| PDB code | 4TWE |
| Data collection statistics | |
| Space group | I222 |
| Temperature (K) | 100 |
| Cell parameters: a; b; c (Å) | 98.5; 174.8; 208.0 |
| No. of molecules in AU | 2 |
| Wavelength (Å) | 1.000 |
| Resolution limits (Å) | 30.0-1.75 |
| Highest resolution shell (Å) | 1.78-1.75 |
| No. of unique reflections | 177,979 (8822) |
| Multiplicity | 7.6 (7.5) |
| Completeness (%) | 99.7 (99.4) |
| Rpim (%)a | 2.9 (20.0) |
| Average I/σ(I) | 22.1 (4.2) |
| Wilson B (Å2)b | 31.7 |
| Refinement statistics | |
| Resolution range (Å) | 29.14-1.75 |
| Highest resolution shell (Å) | 1.80-1.75 |
| No. of reflections in working set | 172,688 (12,359) |
| No. of reflections in test set | 1757 (112) |
| R value (%)c | 0.167 (0.202) |
| Rfree value (%)d | 0.187 (0.231) |
| RMSD bond length (Å) | 0.020 |
| RMSD angle (degrees) | 1.74 |
| No. of atoms in AU | 13,236 |
| No. of protein atoms in AU | 11,535 |
| No. of ion atoms in AU | 6 |
| No. of solvent molecules in AU | 1695 |
| Mean B value (Å2) | 26.6 |
| Mean B value of protein atoms (Å2) | 25.0 |
| Mean B of solvent molecules (Å2) | 38.1 |
| Ramachandran plot statisticse | |
| Residues in favored regions (%) | 97.2 |
| Residues in allowed regions (%) | 99.8 |
| Outliers | Val373A/B, Ala450A |
a Rpim = Σhkl (1/(n − 1))∧0.5 Σnj = 1|Ihkl,j − <Ihkl>|/ΣhklΣjIhkl,j (30).
b Estimated by SFcheck.
c R value = |Fo| − |Fc‖/|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
d Rfree is equivalent to the R value but is calculated for 1% of the reflections selected at random and omitted from the refinement process.
e As determined by MolProbity (12).