Table 3. X-ray data-collection and structure-refinement statistics for glucose isomerase.
| I222, 295 K | I222, 100 K | P21212, 295 K | P21212, 100 K | |
|---|---|---|---|---|
| Data collection | ||||
| X-ray source | I02 | I02 | I02 | I02 |
| Wavelength (Å) | 0.9795 | 0.9795 | 0.9795 | 0.9795 |
| Space group | I222 | I222 | P21212 | P21212 |
| Unit-cell parameters (Å, °) | a = 94.07, b = 99.22, c = 103.03, α = β = γ = 90 | a = 92.90, b = 98.15, c = 102.70, α = β = γ = 90 | a = 83.49, b = 95.02, c = 98.48, α = β = γ = 90 | a = 81.63, b = 93.64, c = 97.64, α = β = γ = 90 |
| Resolution (Å) | 2.0 | 2.0 | 2.0 | 2.0 |
| Mosaicity (°) | 0.15 | 0.55 | 1.1 | 1.1 |
| R merge | 0.051 (0.086) | 0.050 (0.068) | 0.060 (0.138) | 0.044 (0.103) |
| 〈I〉/σ(〈I〉) | 18.0 (12.9) | 18.7 (15.4) | 10.4 (5.9) | 14.4 (8.6) |
| Completeness (%) | 99.8 (99.7) | 99.8 (99.8) | 99.5 (99.6) | 99.5 (99.8) |
| Multiplicity | 4.5 (4.6) | 4.4 (4.6) | 3.2 (3.3) | 3.2 (3.3) |
| Refinement | ||||
| No. of unique reflections | 30438 | 31979 | 50546 | 50965 |
| R cryst | 0.106 | 0.116 | 0.137 | 0.136 |
| R free | 0.140 | 0.156 | 0.180 | 0.182 |
| No. of residues | ||||
| Protein | 387 | 388 | 776 | 776 |
| Ligands | 4 | 3 | 14 | 19 |
| Water | 301 | 518 | 446 | 542 |
| Average B factors (Å2) | ||||
| Protein | 17.86 | 8.54 | 20.38 | 14.18 |
| Sugar | 18.90 | 6.82 | 20.98 | 30.49 |
| Manganese | 11.00 | 6.44 | 34.46 | 28.92 |
| Waters | 29.67 | 23.51 | 33.00 | 26.22 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.021 | 0.023 | 0.022 | 0.018 |
| Bond angles (°) | 2.077 | 2.011 | 2.371 | 2.029 |
| Ramachandran statistics (%) | ||||
| Favoured | 97.1 | 97.1 | 96.5 | 97.0 |
| Allowed | 2.6 | 2.6 | 3.2 | 2.7 |
| Outliers | 0.3 | 0.3 | 0.3 | 0.3 |
| PDB code | 4zb5 | 4zb2 | 4zb0 | 4zbc |