TABLE 3.
X-ray data
| Parameter | Value for protein with PDB accession no.a: |
|
|---|---|---|
| 4UHN (PO4-His) | 4UHO (native) | |
| Space group | I222 | I222 |
| Cell dimensions | ||
| a, b, c (Å) | 62.9, 119.7, 134.3 | 63.0, 120.0, 134.2 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution range (Å) | 44.7–2.21 (2.28–2.21) | 44.9–1.24 (1.26–1.24) |
| Rmerge | 0.267 (1.122) | 0.077 (0.628) |
| Rpim | 0.072 (0.299) | 0.033 (0.276) |
| CC1/2 | 0.996 (0.843) | 0.999 (0.845) |
| I/σI | 13.3 (3.3) | 12.6 (2.8) |
| Completeness (%) | 100 (100) | 99.9 (98.2) |
| Redundancy | 14.7 (14.8) | 7.2 (7.0) |
| Refinement | ||
| Resolution (Å) | 44.7–2.21 | 44.9–1.24 |
| No. of unique reflections | 24,514 | 137,317 |
| Rwork/Rfree (%) | 14.5/18.8 | 10.5/12.3 |
| No. of atoms | 3,595 | 4,382 |
| Protein | 3,377 | 3,679 |
| PLP/other | 16/12 | 16/67 |
| Water | 190 | 620 |
| B-factors (Å2) | 23.1 | 12.1 |
| Protein | 22.9 | 9.9 |
| PLP/other | 31.2/39.5 | 10.7/18.0 |
| Water | 24.6 | 24.2 |
| RMSD | ||
| Bond lengths (Å) | 0.020 | 0.010 |
| Bond angles (°) | 1.979 | 1.666 |
a
The numbers in parentheses represent the values in the high-resolution bin for each of the categories.