TABLE 1.
Data collection and refinement statistics
Single crystal was used for collecting each dataset. Se, selenium.
| Semet-GCG1-mutant | GCG1-benzoic acid complex | |
|---|---|---|
| Data collection | Se SAD | |
| Resolution range (Å) | 50.00-1.75 (1.78-1.75)a | 50.00-1.34 (1.39-1.34) |
| Space group | P42212 | P1 |
| Unit cell parameters | ||
| a, b, c (Å) | 110.55, 110.55, 42.59 | 41.78, 62.02, 61.70 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 113.71, 89.89, 101.80 |
| Total no. of reflections | 907,878 | 1,049,615 |
| Unique reflections | 25,966 | 103,046 |
| Mosaicity range (°) | 0.5–0.7 | 0.7–1.1 |
| Rmergeb | 0.10 (0.93) | 0.08 (0.84) |
| Overall I/σ(I) | 41.9 (2.1) | 23.6 (2.0) |
| Completeness (%) | 96.3 (76.5) | 84.5 (32.3) |
| Redundancy | 34.9 (15.2) | 10.2 (6.0) |
| Rpimc | 0.02 (0.23) | 0.03 (0.33) |
| CC1/2 | 0.98 (0.84) | 0.96 (0.83) |
| Refinement | ||
| Resolution (Å) | 37.40–1.75 | 30.14–1.34 |
| No. reflections | 25,799 | 103,046 |
| Rwork/Rfree | 0.17/0.21 | 0.16/0.19 |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.015 | 0.012 |
| Bond angles (°) | 1.21 | 1.18 |
| Ramachandran plot | ||
| Most favored region (%) | 99.56 | 97.95 |
| Additionally allowed region (%) | 0.44 | 2.05 |
| Number of residues | 224 (of 232) | 445 (of 464) |
| Ligand name (number) | Succinic acid (1) | Benzoic acid (2) |
| Ion name (number) | Phosphate (2) | |
| Number of atoms | ||
| Protein | 1,835 | 3,526 |
| Ligand/ion | 8/0 | 18/10 |
| Solvent molecules | 142 | 441 |
| B-factors (Å2) | ||
| Wilson factor | 25.03 | 20.58 |
| Protein | 35.96 | 33.11 |
| Ligand/phosphate ion | 29.74 | 23.95/22.12 |
| Solvent molecules | 49.23 | 48.96 |
| PDB ID | 5HWI | 5HWK |
a Values in parentheses are for the highest resolution shell.
b Rmerge = ΣhklΣi Ii(hkl)|− 〈I(hkl)〉|/ΣhklΣiIi(hkl), where I(hkl) is the intensity of reflection hkl.
c Rpim = Σhkl[n/(n - 1)]1/2Σi Ii(hkl) − 〈I(hkl)〉 /ΣhklΣi Ii(hkl), where n is the multiplicity, other variables as defined for Rmerge.