Table 4.
Data collection and refinement statistics for PcCgkAGH16-E168D mutant and ZgCgkAGH16 crystals
| PcCgkAGH16-E168D | ZgCgkAGH16 | |
|---|---|---|
| Data collection | ||
| ESRF beamline | ID14-1 | ID29 |
| Wavelength ( Å) | 0.99 | 0.97 |
| Space group | P212121 | P1 |
| Unit cell parameters | ||
| a, b, c (Å) | 62.63, 67.39, 159.44 | 40.96, 83.04, 85.71 |
| α, β, γ (degrees) | 90.00, 90.00, 90.00 | 72.60, 88.30, 89.50 |
| Vm | 2.69 | 2.22 |
| Solvent (%) | 54.4 | 44.7 |
| Resolution rangea | 79.0–1.710 (1.76–1.70) | 81.7–1.61 (1.70–1.61) |
| No. of observations | 268,064 | 261640 |
| No. of unique reflections | 74,710 | 132,172 |
| Rmerge (%) | 7.1 (15.5) | 0.052 (0.54) |
| Mean I/s(I) | 14.5 (6.2) | 11.97 (1.7) |
| Redundancy | 3.6 (3.4) | 1.98 |
| Completeness (%) | 99.6 (99.8) | 93.9 (91.0) |
| Molecular replacement (native κ-carrageenase) | ||
| Rfactor (%) | 37.0 | 58.2 |
| Correlation | 60.0 | 38.8 |
| Molecules/asymmetric unit | 2 | 4 |
| Refinement | ||
| Resolution range | 79.06 − 1.70 | 81.74 − 1.66 |
| Resolution | 1.70 | 1.66 |
| No. of unique reflections | 70358 | 114681 |
| Rfactor (%) | 14.6 | 16.9 |
| Rfree (%) | 17.7 | 20.5 |
| No. of protein atoms per molecule A; B; C; D (mean B factor in Å2) | 2252; 2311 (12.6) (9.8) | 2411; 2399; 2395; 2437 (26.0) (29.5) (30.6) (27.3) |
| No. of solvent atoms (mean B factor (solvent) in Å2) | 585 (24.40) | 793 (35.70) |
| Mean B factor (ligand) in molecule A;B in Å2 | 16.70; 11.30 | |
| RMSD | ||
| Bond length (Å) | 0.012 | 0.019 |
| Torsion angle (degrees) | 1.3 | 2.0 |
| Mean overall B factor (Å2) | 12.84 | 28.90 |
| Ramachandran plot (%) | ||
| Most favored | 97.06 | 95.5 |
| Additional allowed | 2.76 | 4.21 |
| Outliers | 0.18 | 0.29 |
| PDB code | 5OCQ | 5OCR |
a Values in parenthesis are for the high-resolution shell.