Table 1. Crystal-diffraction and model-refinement statistics (generated using the Table 1 option of Phenix; Adams et al., 2010 ▸).
Statistics for the highest-resolution shell are shown in parentheses.
| Diffraction-data and refinement statistics | N-Wag31 |
|---|---|
| Experimental station | ID30A-3, ESRF |
| Wavelength (Å) | 0.97 |
| Resolution range (Å) | 30.1–2.3 (2.4–2.3) |
| Space group | C121 |
| Unit-cell parameters (a, b, c in Å and α, β, γ in °) | 44.9, 53.8, 61.2, 90, 100.8, 90 |
| Total reflections | 77318 (5929) |
| Unique reflections | 6374 (592) |
| Multiplicity | 12.1 (9.9) |
| Completeness (%) | 98.6 (92.2) |
| 〈I/σ(I)〉 | 7.45 (2.2) |
| Wilson B factor (Å2) | 21.75 |
| R merge | 0.235 (1.054) |
| R meas | 0.245 (1.112) |
| R pim | 0.070 (0.345) |
| CC1/2 | 0.99 (0.76) |
| CC* | 0.99 (0.93) |
| Reflections used in refinement | 6363 (592) |
| Reflections used for R free | 353 (38) |
| R work | 0.175 (0.180) |
| R free | 0.225 (0.245) |
| Number of non-H atoms | 1137 |
| Macromolecules | 1091 |
| PGE | 10 |
| Water | 36 |
| Protein residues | 132 |
| RMS (bonds, Å) | 0.010 |
| RMS (angles, °) | 1.05 |
| Ramachandran favoured (%) | 98.4 |
| Ramachandran allowed (%) | 1.6 |
| Ramachandran outliers (%) | 0.00 |
| Rotamer outliers (%) | 0.8 |
| Average B factor (Å2) | 32.6 |
| Macromolecules | 32.6 |
| PGE | 35.5 |
| Water | 31.3 |