Table 2. Data collection and refinement statistics.
Statistics for the highest-resolution shell are shown in parentheses. For the mesh and collect data, the average cell edge and range are provided. A refinement was not performed for these data.
| Cubic insulin helical | Cubic insulin mesh and collect | |
|---|---|---|
| Wavelength (Å) | 0.873 | 0.873 |
| No. of crystals | 1 | 142 |
| Resolution range (Å) | 39.28–1.203 (1.246–1.203) | 32.07–1.750 (1.80–1.75) |
| Space group | I213 | I213 |
| Unit cell | a = b = c = 78.50 | a = b = c = 78.47 (78.27–78.73) |
| α = β = γ = 90 | α = β = γ = 90 | |
| Total reflections | 2269388 (146102) | 1257717 (95649) |
| Unique reflections | 25126 (2395) | 15814 (1184) |
| Multiplicity | 90.3 (58.7) | 79.53 (80.78) |
| Completeness (%) | 99.45 (95.30) | 100 (99.7) |
| 〈I/σ(I)〉 | 30.66 (1.26) | 25.48 (1.36) |
| Wilson B-factor | 17.03 | 13.18 |
| R meas | 0.106 (2.697) | 0.155 (4.143) |
| CC 1/2 | 1 (0.565) | 1 (0.685) |
| Anomalous correlation (inner) | 2 | 3 |
| SigAno | 0.816 | 0.842 |
| Reflections used in refinement | 25010 (2395) | – |
| Reflections used for R free | 1264 (129) | – |
| R work | 0.0468 (0.0768) | – |
| R free | 0.0442 (0.0755) | – |
| CC work | 0.951 (0.736) | – |
| CC free | 0.959 (0.706) | – |
| No. of non-hydrogen atoms | 459 | – |
| Macromolecules | 396 | – |
| Solvent | 63 | – |
| Protein residues | 50 | – |
| RMS (bonds) | 0.016 | – |
| RMS (angles) | 1.66 | – |
| Ramachandran favored (%) | 100.00 | – |
| Ramachandran allowed (%) | 0.00 | – |
| Ramachandran outliers (%) | 0.00 | – |
| Rotamer outliers (%) | 0.00 | – |
| Clashscore | 3.90 | – |
| Average B-factor | 22.63 | – |
| Macromolecules | 19.55 | – |
| Solvent | 42.04 | – |