Statistics of X-ray diffraction data and structure refinement
| . | ssA2 . | ssA2-D1596A . | ssA2-N1602A . | ssA2-D1596A/N1602A . |
|---|---|---|---|---|
| PDB code | 3PPV | 3PPW | 3PPX | 3PPY |
| Diffraction data | ||||
| Space group | P65 | P65 | P65 | P65 |
| Cell parameters | ||||
| a = b/c, Å | 69.8/73.6 | 72.1/76.3 | 72.1/76.3 | 72.5/76.3 |
| Resolution range, Å | 50.0-1.9 | 50.0-1.9 | 50.0-1.9 | 50.0-2.0 |
| (1.97-1.90)* | (1.97-1.90) | (1.97-1.90) | (2.07-2.00) | |
| Observed reflections, no. | 132 324 | 72 418 | 95 704 | 101,783 |
| Unique reflections (I/σ(I) > 0), no. | 15 647 | 17 621 | 17 507 | 15 351 |
| Average redundancy | 8.5 (4.9) | 4.1 (3.1) | 5.5 (4.2) | 6.6 (4.4) |
| I/σ(Ι) | 20.9 (2.5) | 23.1 (6.7) | 16.8 (3.6) | 17.3 (3.4) |
| Completeness, % | 97.0 (87.5) | 99.0 (97.8) | 98.2 (82.5) | 99.3 (96.6) |
| Rmerge, %† | 10.3 (46.9) | 5.8 (27.0) | 12.2 (43.6) | 12.3 (40.9) |
| Refinement and structure model | ||||
| Reflections (Fo > 0σ(Fo)) | 15 645 | 17 597 | 17 506 | 15 335 |
| Working set | 14 864 | 16 707 | 16 615 | 14 552 |
| Free R set | 781 | 890 | 891 | 783 |
| R factor, %‡ | 20.1 (26.5) | 20.4 (29.1) | 20.6 (27.0) | 20.1 (23.6) |
| Free R factor, %‡ | 23.1 (36.9) | 22.6 (33.7) | 23.7 (28.0) | 23.2 (24.6) |
| Subunits/ASU | 1 | 1 | 1 | 1 |
| Average B factor, Å2 | 23.0 | 15.4 | 16.7 | 16.8 |
| Protein main-chain atoms, Å2 | 20.0 | 13.4 | 15.3 | 14.8 |
| Protein side-chain atoms, Å2 | 24.0 | 14.4 | 16.3 | 16.8 |
| RMSD bond lengths, Å | 0.006 | 0.006 | 0.006 | 0.006 |
| RMSD bond angles, degrees | 1.1 | 1.1 | 1.1 | 1.1 |
| Luzzati positional error, Å | 0.228 | 0.237 | 0.227 | 0.222 |
| Ramachandran plot, % | ||||
| Most favored regions, % | 91.1 | 93.0 | 93.0 | 92.5 |
| Allowed regions, % | 8.3 | 6.4 | 6.4 | 6.9 |
| Generously allowed regions, % | 0.6 | 0.6 | 0.6 | 0.6 |
| . | ssA2 . | ssA2-D1596A . | ssA2-N1602A . | ssA2-D1596A/N1602A . |
|---|---|---|---|---|
| PDB code | 3PPV | 3PPW | 3PPX | 3PPY |
| Diffraction data | ||||
| Space group | P65 | P65 | P65 | P65 |
| Cell parameters | ||||
| a = b/c, Å | 69.8/73.6 | 72.1/76.3 | 72.1/76.3 | 72.5/76.3 |
| Resolution range, Å | 50.0-1.9 | 50.0-1.9 | 50.0-1.9 | 50.0-2.0 |
| (1.97-1.90)* | (1.97-1.90) | (1.97-1.90) | (2.07-2.00) | |
| Observed reflections, no. | 132 324 | 72 418 | 95 704 | 101,783 |
| Unique reflections (I/σ(I) > 0), no. | 15 647 | 17 621 | 17 507 | 15 351 |
| Average redundancy | 8.5 (4.9) | 4.1 (3.1) | 5.5 (4.2) | 6.6 (4.4) |
| I/σ(Ι) | 20.9 (2.5) | 23.1 (6.7) | 16.8 (3.6) | 17.3 (3.4) |
| Completeness, % | 97.0 (87.5) | 99.0 (97.8) | 98.2 (82.5) | 99.3 (96.6) |
| Rmerge, %† | 10.3 (46.9) | 5.8 (27.0) | 12.2 (43.6) | 12.3 (40.9) |
| Refinement and structure model | ||||
| Reflections (Fo > 0σ(Fo)) | 15 645 | 17 597 | 17 506 | 15 335 |
| Working set | 14 864 | 16 707 | 16 615 | 14 552 |
| Free R set | 781 | 890 | 891 | 783 |
| R factor, %‡ | 20.1 (26.5) | 20.4 (29.1) | 20.6 (27.0) | 20.1 (23.6) |
| Free R factor, %‡ | 23.1 (36.9) | 22.6 (33.7) | 23.7 (28.0) | 23.2 (24.6) |
| Subunits/ASU | 1 | 1 | 1 | 1 |
| Average B factor, Å2 | 23.0 | 15.4 | 16.7 | 16.8 |
| Protein main-chain atoms, Å2 | 20.0 | 13.4 | 15.3 | 14.8 |
| Protein side-chain atoms, Å2 | 24.0 | 14.4 | 16.3 | 16.8 |
| RMSD bond lengths, Å | 0.006 | 0.006 | 0.006 | 0.006 |
| RMSD bond angles, degrees | 1.1 | 1.1 | 1.1 | 1.1 |
| Luzzati positional error, Å | 0.228 | 0.237 | 0.227 | 0.222 |
| Ramachandran plot, % | ||||
| Most favored regions, % | 91.1 | 93.0 | 93.0 | 92.5 |
| Allowed regions, % | 8.3 | 6.4 | 6.4 | 6.9 |
| Generously allowed regions, % | 0.6 | 0.6 | 0.6 | 0.6 |