Table 4.
Crystallographic data and refinement statistics for bis-ligated T-state HbNO Values in parentheses refer to the outermost resolution bin.
| Parameters | DD-1 |
|---|---|
| Data-collection Statistics: | |
| Space group | P21212 |
| Unit-cell parameters (Å) | 95.88 98.42 65.44 90.00 90.00 90.00 |
| Molecules in asymmetric unit | 1 |
| Resolution (Å) | 29.54 – 1.85 (1.92 – 1.85) |
| No. of measurements | 291228 (19980) |
| Unique reflections (I/σ(I)) | 52662 (4994) |
| Avg redundancy | 5.53 (4.00) |
| Completeness (%) | 98.2 (94.3) |
| Av. Redundancy | 5.53 (4.0) |
| Rmerge (%) | 8.4 (31.3) |
| Av. I/α(I) | 12.3 (4.5) |
|
| |
| Structure Refinement: | |
| Resolution limits (Å) | 29.54 – 1.85 (1.92 – 1.85) |
| No. of reflections | 52628 (4991) |
| R factor (%) | 19.8 (37.3) |
| Rfree (%) | 25.3 (37.8) |
| R.m.s.d from standard geometry: | |
| Bond lengths (Å) | 0.10 |
| Bond angles (°) | 1.4 |
| Dihedral angles: | |
| Preferred (%) | 95.92 |
| Allowed regions (%) | 4.08 |
| Average B factors (Å) | |
| All atoms | 25.5 |
| Protein | 22.5 |
| Heme/NO | 20.5/18.6 |
| Water/Cacodylate | 35.4/75.4 |
| DD-1/RSR13 | 37.0 |
| NO3 | 46.4 |
a
Rmege = ΣhklΣi/Ihkli x <Ihkli>/ ΣhklΣi< Ihkli>.
b
Rfree was calculated with 5% excluded reflection from the refinement.