Table 2.
Crystal structure data collection and refinement statistics
| PTP1B in complex with 182 | |
|---|---|
| Data collection | |
| Wavelength (Å) | 0.9537 |
| Resolution range (Å) | 38.09 − 1.55 (1.605 − 1.55) |
| Space group | P 31 2 1 |
| Unit cell | |
| a, b, c (Å) | 87.96 87.96 104.34 |
| α, β, γ (°) | 90 90 120 |
| Total reflections | 136132 (13515) |
| Unique reflections | 68106 (6761) |
| Multiplicity | 2.0 (2.0) |
| Completeness (%) | 99.96 (100.00) |
| Mean I/sigma (I) | 16.37 (1.91) |
| Wilson B-factor (Å2) | 22.61 |
| R-meas | 0.02314 (0.3715) |
| CC1/2 | 1 (0.847) |
| CC* | 1 (0.958) |
| Refinement | |
| Reflections used in refinement | 68102 (6761) |
| Reflections used for R-free | 2585 (260) |
| R-work | 0.1747 (0.2407) |
| R-free | 0.1955 (0.2759) |
| Number of non-hydrogen atoms | 2735 |
| Macromolecules | 2455 |
| Ligands | 90 |
| Solvent | 233 |
| Protein residues | 299 |
| RMS (bonds) (Å) | 0.007 |
| RMS (angles) (°) | 0.91 |
| Ramachandran favored (%) | 97.64 |
| Ramachandran allowed (%) | 2.02 |
| Ramachandran outliers (%) | 0.34 |
| Rotamer outliers (%) | 1.11 |
| Overall molprobity score | 1.29 |
| Molprobity clash score | 3.93 |
| Average B-factor (Å2) | 28.26 |
| Macromolecules | 27.29 |
| Ligands | 31.69 |
| Solvent | 37.75 |
Statistics for the highest-resolution shell are shown in parentheses.