Table 1.
X-ray diffraction and data collection
| AbTIRwt (aa134–269) PDB code 8G83 | |
|---|---|
| No. of crystals | 1 |
| Beamline | 17-ID-1 AMX, NSLS-II |
| Wavelength (Å) | 0.920072 |
| Detector | EIGER |
| Crystal to detector distance(mm) | 248.844 |
| Rotation range per image | 0.2, 0–180 |
| No. of images | 1–900 (truncated 200–800) |
| Space group | P21 21 21 |
| Unit-cell parameters(Å,°) | 44.20 76.19 97.33, 90, 90, 90 |
| Molecules per asymmetric unit | 2 |
| Resolution limits (Å) | 28.86 3.031 (3.139–3.031) |
| Total reflections | 13,278 (1261) |
| No. of unique observations | 6668(639) |
| Completeness (%) | 98.01 (95.09) |
| Multiplicity | 2.0 (2.0) |
| Rmerge | 0.05218 (0.308) |
| Rmeas | 0.0738 (0.435) |
| Rp.i.m. | 0.05218 (0.308) |
| Mean I/sigma I | 10.06 (2.32) |
| Rwork | 0.2276 (0.3156) |
| Rfree | 0.2743 (0.2529) |
| CC (work) | 0.952 (0.760) |
| CC (free) | 0.934 (0.908) |
| No. of nonhydrogen atoms | 2129 |
| Macromolecules | 2122 |
| Protein residues | 277 |
| RMS (bonds) | 0.006 |
| RMS (angles) | 0.79 |
| Ramachandran favored (%) | 94.14 |
| Ramachandran allowed (%) | 5.86 |
| Ramachandran outliers (%) | 0.00 |
| Rotamer outliers (%) | 0.00 |
| Clashscore | 4.58 |
| Average B-factor | 56.44 |
| macromolecules | 56.46 |
| solvent | 50.00 |