Table 2.
Crystallographic statistics for uPa-AB2 co-crystal structure
| uPa_AB2 | |
|---|---|
| Resolution range | 86.7 – 2.9 (3.0 – 2.9) |
| Space group | P 43 |
| Unit cell | 86.74 86.74 172.42 90 90 90 |
| Total reflections | 2,062,816 (96556) |
| Unique reflections | 28,202 (2814) |
| Multiplicity | 73.1 (34.3) |
| Completeness (%) | 93.57 (94.31) |
| Mean I/sigma(I) | 10.81 (1.47) |
| Wilson B-factor | 69.5 |
| R-merge | 0.36 (2.36) |
| R-meas | 0.36 (2.39) |
| R-pim | 0.04 (0.40) |
| CC1/2 | 0.998 (0.833) |
| CC* | 0.999 (0.953) |
| Reflections used in refinement | 26,388 (2654) |
| Reflections used for R-free | 1270 (140) |
| R-work | 0.23 (0.40) |
| R-free | 0.30 (0.46) |
| CC(work) | 0.91 (0.75) |
| CC(free) | 0.92 (0.70) |
| Number of non-hydrogen atoms | 7644 |
| macromolecules | 7600 |
| solvent | 44 |
| Protein residues | 1105 |
| RMS(bonds) | 0.011 |
| RMS(angles) | 1.41 |
| Ramachandran favored (%) | 80.26 |
| Ramachandran allowed (%) | 13.04 |
| Ramachandran outliers (%) | 6.7 |
| Rotamer outliers (%) | 21.43 |
| Clashscore | 22.38 |
| Average B-factor | 93.55 |
| macromolecules | 93.79 |
| solvent | 51.7 |
| Number of TLS groups | 31 |