TABLE 2. Data collection and refinement statistics.
Statistics for the highest-resolution shell are shown in parentheses.
| Core (u7ub25) | Affinity matured (u7ub25_2540) | |
|---|---|---|
| Wavelength (Å) | 0.9537 | 0.9537 |
| Resolution range (Å) | 22.04 – 1.12 (1.16 – 1.12) | 38.04 – 1.08 (1.119 – 1.08) |
| Space group | P 31 2 1 | P 31 2 1 |
| Unit cell dimensions | ||
| a, b, c (Å) | 42.72, 42.72, 54.88 | 43.92, 43.92, 55.44 |
| α, β, γ (°) | 90 90 120 | 90 90 120 |
| Total reflections | 130992 (13152) | 311084 (26130) |
| Unique reflections | 22427 (2242) | 27011 (2620) |
| Multiplicity | 5.8 (5.9) | 11.5 (9.9) |
| Completeness (%) | 0.98 (1.00) | 1.00 (0.98) |
| Mean I/sigma(I) | 18.25 (7.13) | 28.21 (4.70) |
| Wilson B-factor (Å2) | 9.91 | 8.95 |
| R-merge | 0.0540 (0.224) | 0.0469 (0.454) |
| R-meas | 0.05949 (0.2458) | 0.0492 (0.4788) |
| CC1/2 | 0.998 (0.955) | 1 (0.929) |
| CC* | 1 (0.988) | 1 (0.982) |
| Reflections used in refinement | 22426 (2242) | 27011 (2622) |
| Reflections used for R-free | 1371 (137) | 1574 (155) |
| R-work | 0.154 (0.148) | 0.103 (0.118) |
| R-free | 0.175 (0.204) | 0.121 (0.158) |
| CC(work) | 0.943 (0.946) | 0.976 (0.973) |
| CC(free) | 0.914 (0.892) | 0.981 (0.953) |
| Number of non-hydrogen atoms | 1135 | 1358 |
| Macromolecules | 1093 | 1247 |
| Ligands | 5 | 10 |
| Solvent | 37 | 101 |
| Protein residues | 73 | 75 |
| RMS(bonds) (Å) | 0.016 | 0.009 |
| RMS(angles) (°) | 1.57 | 1.05 |
| Ramachandran favored (%) | 99 | 100 |
| Ramachandran allowed (%) | 1.4 | 0 |
| Ramachandran outliers (%) | 0 | 0 |
| Rotamer outliers (%) | 1.7 | 0 |
| Clashscore | 2.71 | 1.18 |
| Average B-factor (Å2) | 12.62 | 10.95 |
| Macromolecules (Å2) | 12.27 | 10.02 |
| Ligands (Å2) | 21.76 | 15.89 |
| Solvent (Å2) | 21.56 | 21.92 |