Table 3. Data-collection and refinement statistics for reference loop-harvested crystals at 100 K.
All data-processing statistics are reported with Friedel pairs merged. Values in parentheses are for the highest resolution shell.
| Insulin-N | PepTSt | β2AR | DgkA | |
|---|---|---|---|---|
| PDB code | 5d54 | 5d59 | 5d5b | 5d57 |
| Crystal-growth temperature (K) | 293 | 293 | 293 | 277 |
| Data collection | ||||
| Phasing method | MR | MR | MR | MR |
| Space group | I213 | C2221 | C2 | P212121 |
| Unit-cell parameters | ||||
| a, b, c (Å) | 77.51, 77.51, 77.51 | 101.57, 110.25, 110.34 | 106.73, 170.42, 40.30 | 75.32, 91.34, 143.36 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 105.94, 90 | 90, 90, 90 |
| Unit-cell volume (Å3) | 465665 | 1235598 | 733014 | 986278 |
| Wavelength (Å) | 1.03321 | 1.03321 | 1.03321 | 1 |
| No. of crystals | 1 | 1 | 2 | 1 |
| Resolution (Å) | 50–1.50 (1.54–1.50) | 50–2.40 (2.46–2.40) | 50–3.80 (3.90–3.80) | 50–2.80 (2.87–2.80) |
| R meas | 0.057 (1.127) | 0.097 (0.745) | 0.526 (1.676) | 0.189 (0.953) |
| R p.i.m. † | 0.022 (0.453) | 0.047 (0.357) | 0.205 (0.783) | 0.076 (0.402) |
| 〈I/σ(I)〉 | 15.45 (1.49) | 12.00 (2.26) | 3.76 (0.96) | 7.71 (1.61) |
| Completeness (%) | 99.9 (100) | 99.8 (99.9) | 99.6 (98.8) | 99.6 (98.9) |
| Multiplicity | 6.5 (6.2) | 4.4 (4.36) | 6.5 (4.6) | 6.2 (5.6) |
| CC1/2 | 0.99 (0.55) | 0.99 (0.68) | 0.97 (0.23) | 0.99 (0.64) |
| Mosaicity (°) | 0.07 | 0.07 | 0.20 | 0.08 |
| Refinement | ||||
| Resolution (Å) | 38.76–1.50 | 46.13–2.40 | 49.62–3.80 | 45.67–2.80 |
| No. of reflections | 12580 | 24537 | 6835 | 24904 |
| R work/R free | 0.18/0.19 | 0.21/0.23 | 0.24/0.27 | 0.22/0.27 |
| No. of atoms | ||||
| Protein | 814 | 3475 | 3546 | 4490 |
| Ligand/ion | 37 | 503 | 186 | 352 |
| Water | 39 | 75 | 0 | 42 |
| B factors (Å2) | ||||
| Protein | 34.84 | 51.78 | 79.42 | 57.01 |
| Ligand/ion | 59.25 | 67.15 | 94.72 | 79.69 |
| Water | 44.43 | 47.69 | 0 | 51.50 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.006 | 0.006 | 0.006 | 0.004 |
| Bond angles (°) | 0.920 | 1.028 | 1.144 | 0.802 |
| Ramachandran plot | ||||
| Favoured (%) | 98.00 | 98.64 | 97.94 | 98.62 |
| Allowed (%) | 2.00 | 1.36 | 2.06 | 1.38 |
| Outliers (%) | 0 | 0 | 0 | 0 |
| MolProbity clashscore | 2.4 | 7.4 | 5.6 | 6.7 |
†
R p.i.m. was calculated as R meas/(multiplicity)1/2.