Table 1. Data Collection and Refinement Statistics.
| Sortase C1 PI-1 | Sortase C2 PI-1 | |
| Data Collection | ||
| Wavelength (Å) | 1.12 | 1.12 |
| Temperature (K) | 100 | 100 |
| Space group | P 1 | P 41 21 2 |
| Cell parameters | ||
| a b c (Å) | 38.98 48.47 59.37 | 60.44 60.44 102.24 |
| α β γ (o) | 87.31 76.85 72.64 | 90 90 90 |
| Copies per a.s.u. | 2 | 1 |
| Resolution (Å) a | 46.25−1.87 (1.93−1.87) | 30.22−1.80 (1.86−1.80) |
| Rsym (%) | 6.0 (30.8) | 7.6 (57.6) |
| I/σI | 25.7 (4.69) | 17.8 (2.2) |
| Completeness (%) | 80 (51) | 97 (87) |
| Redundancy | 6.0 (5.6) | 6.6 (4.7) |
| Refinement | ||
| Resolution (Å) | 46.25−1.87b | 30.22−1.80 |
| Number of reflections | 31,194 | 17,187 |
| Rwork/Rfree (%) | 17.2/20.2 | 21.2/25.1 |
| Number of atoms | ||
| Protein | 3161 | 1370 |
| Solvent | 350 | 91 |
| B factors | ||
| Protein (Å2) | 28 | 32 |
| Solvent (Å2) | 34 | 34 |
| Rmsd from ideal values | ||
| Bond lengths (Å) | 0.007 | 0.007 |
| Bond angles (°) | 1.025 | 1.088 |
| Ramachandran plot | ||
| Favored (%) | 98 | 98 |
| Allowed (%) | 100 | 100 |
| PDB ID | 4G1J | 4G1H |
a
Values in parentheses are for the highest resolution shell.
b
Less than 50% of reflections were collected in 1.87−1.75 Å shell and used in refinement.