TABLE 1.
Data collection and refinement statistics for rShPI-1/K13L·PPE
Values in parentheses refer to the highest resolution shell. Rp.i.m represents the precision-indicating merging R factor as defined below.
| Data collection | |
| Protein Data Bank code | 3UOU |
| Space group | C2 |
| Cell dimensions | |
| a, b, c (Å) | 132.65, 47.18, 42.68 |
| β (°) | 100.07 |
| Wavelength (Å) | |
| Resolutiona (Å) | 29.6-2.0 (2.10-2.00) |
| Rmergea (%) | 8.0 (25.7) |
| Rp.i.m.b (%) | 3.7 (13.4) |
| Rmeasc (%) | 7.7 (26.7) |
| No. of total reflections | 70,731 |
| No. of unique reflections | 17,481 |
| Mean I/σI | 13.6 (6.2) |
| Completeness (%) | 96.8 (99.9) |
| Multiplicity | 4.0 (3.6) |
| Refinement | |
| Resolution (Å) | 29.6-2.0 (2.10-2.00) |
| No. of reflections | 17,120 |
| Rwork/Rfree (%) | 16.6/21.1 |
| No of protein/water/other atoms | 2,242/206/82 |
| No. of reflections used in Rfree | 892 |
| Average B-factor (Å2) | |
| Main-chain/side-chain atoms | 25.4/28.4 |
| Ligand (glycerol)/ion (sulfate) | 48.4/41.5 |
| Water | 27.9 |
| Root mean square deviations | |
| Bond length (Å) | 0.01 |
| Bond angles (°) | 1.05 |
| Residues in Ramachandran plot (%) | |
| Most favored | 94.9 |
| Allowed | 5.1 |
a Rmerge = ΣhklΣi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl).
b Rp.i.m. = Σhkl{1/[N(hkl) − 1]}1/2 × Σi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl).
c Rmeas = Σhkl{N(hkl)/[N(hkl) − 1]}1/2 × Σi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl).