Table 1. Data collection and refinement statistics.
Statistics for the highest-resolution shell are shown in parentheses.
| PepTSh
(PDB: 6EXS) |
|
|---|---|
| Wavelength | 0.8729 |
| Resolution range | 45.1–2.5 (2.589–2.5) |
| Space group | P 1 21 1 |
| Unit cell | 60.04 55.576 100.866 90 104.749 90 |
| Total reflections | 151797 (14474) |
| Unique reflections | 22501 (2204) |
| Multiplicity | 6.7 (6.6) |
| Completeness (%) | 99.43 (99.73) |
| Mean I/sigma (I) | 9.76 (1.48) |
| Wilson B-factor | 43.87 |
| R-merge | 0.159 (1.28) |
| R-meas | 0.172 (1.39) |
| R-pim | 0.07 (0.54) |
| CC1/2 | 0.997 (0.59) |
| CC* | 0.999 (0.86) |
| Reflections used in refinement | 22504 (2204) |
| Reflections used for R-free | 1137 (110) |
| R-work | 0.21 (0.21) |
| R-free | 0.23 (0.24) |
| CC (work) | 0.88 (0.69) |
| CC (free) | 0.85 (0.52) |
| Number of non-hydrogen atoms | 4063 |
| macromolecules | 3614 |
| ligands | 384 |
| solvent | 65 |
| Protein residues | 487 |
| RMS(bonds) | 0.01 |
| RMS(angles) | 1.04 |
| Ramachandran favored (%) | 98.35 |
| Ramachandran allowed (%) | 1.65 |
| Ramachandran outliers (%) | 0 |
| Rotamer outliers (%) | 1.47 |
| Clashscore | 2.59 |
| Average B-factor | 57.0 |
| macromolecules | 54.72 |
| ligands | 80.53 |
| solvent | 51.2 |