Table V.
Crystallographic statistics for the refinement of perch Hb at pH 5.7, 6.3, and 8.0. Statistics listed in parentheses are for those in reported in the last refinement shell listed in the resolution range.
| Perch Hb | |||
|---|---|---|---|
| pH 5.7 | pH 6.3 | pH 8.0 | |
| Data Collection | |||
| Resolution range (Å) | 69.67–1.90 (1.95–1.90) |
70.01–2.00 (2.05–2.0) |
69.50–2.10 (2.16–2.10) |
| Space Group | P212121 | P212121 | P212121 |
| Unit cell dimensions a × b × c (Å) |
57.2 × 84.8 × 121.9 α=β=γ=90° |
57.6 × 85.0 × 123.2 α=β=γ=90° |
57.7 × 84.9 × 121.5 α=β=γ=90° |
| Unique reflections | 46,999 | 42,699 | 37,394 |
| Completeness (%) | 98.7 (84.5) | 96.3 (69.9) | 97.4 (86.8) |
| Average I/σI | 14.5 (3.1) | 16.2 (2.9) | 12.8 (3.3) |
| Redundancy | 8.3 (4.1) | 9.2 (4.0) | 5.9 (4.3) |
| Ligand State | Met | Met | Met |
| Refinement Statistics | |||
| Rwork | 18.5 (22.9) | 18.4 (21.9) | 20.4 (24.6) |
| Rfree | 23.0 (27.7) | 23.2 (31.1) | 25.2 (30.2) |
| Average B-value (Å2) | 17.6 | 23.0 | 29.8 |
| Protein B-value (Å2) | 15.1 | 21.6 | 28.6 |
| Water B-value (Å2) | 42.1 | 40.5 | 48.7 |
| Heme B-value (Å2) | 33.3 | 33.1 | 42.4 |
| No. of atoms in assym. unit |
4974 | 4950 | 4828 |
| Rmsd bond length (Å) | 0.017 | 0.021 | 0.014 |
| Coordinate error (maximum likelihood, Å) |
0.11 | 0.13 | 0.18 |
|
Ramachandran plot, residues |
|||
| In most favored regions (%) |
93.7 | 92.2 | 91.8 |
| In allowed regions (%) | 6.3 | 7.8 | 8.2 |
| PDB ID | 3BJ1 | 3BJ2 | 3BJ3 |