Table 5. Crystallographic Detailsa.
| data collection | 22 (7Z0 M) | 23 (7Z0 N) |
|---|---|---|
| wavelength (Å) | 1.0000 | 1.0000 |
| resolution (Å) | 2.00 | 2.40 |
| space group | P1211 | P1211 |
| unit cell a b c (Å), β (deg) | 62.3 89.0 76.5, 102.7 | 62.8 89.6 77.6, 102.8 |
| Data Quality Statistics | ||
| CC1/2 | 0.998 (0.834) | 0.982 (0.760) |
| Rmerge | 0.043 (0.484) | 0.099 (0.621) |
| ⟨I/σI⟩ | 8.3 (1.2) | 7.8 (1.7) |
| completeness (%) | 99 (98) | 99.9 (100) |
| redundancy | 2.9 (2.9) | 3.4 (3.5) |
| Refinement | ||
| no. of atoms | 6599 | 6877 |
| protein | 6241 | 6412 |
| ligand/metal/glycan | 148 | 186 |
| water/iodine | 210 | 279 |
| TLS groups | 1 | 1 |
| Rwork/Rfree (%) | 22.6/27.9 | 19.8/26.3 |
| Validation | ||
| rsmsd/rmsZ bond lengths (Å) | 0.0111/0.718 | 0.0080/0.517 |
| rsmsd/rmsZ bond angles (deg) | 1.536/0.898 | 1.484/0.865 |
| Ramachandran preferred/outliers (%) | 94.09/0.00 | 93.89/0.13 |
| Ramachandran Z score | –2.30 | –2.35 |
| rotamers preferred (%) | 91.00 | 90.26 |
| MolProbity/clash score (percentile) | 90/90 | 90/99 |
a
High-resolution shell in parentheses.