Table 1.
Data processing statistics and structure refinement parameters
Values in parentheses refer to the highest-resolution shell.
| Globin domain of AfGcHK with heme Fe(III)-CN− | Globin domain of AfGcHK with cyanide, partially reduced (the dithionite-soaked crystal) | |
|---|---|---|
| PDB code | 5OHE | 5OHF |
| Data processing statistics | ||
| Space group | P41212 | P41212 |
| Unit-cell parameters | ||
| a, b, c (Å) | 78.1, 78.1, 441.8 | 77.7, 77.7, 441.2 |
| α, β, γ (degrees) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution range (Å) | 46.82–1.85 (1.88–1.85) | 49.17–1.8 (1.83–1.80) |
| No. of observations | 1,413,447 (62,729) | 931,937 (47,063) |
| No. of unique reflections | 118,539 (5739) | 127,077 (6192) |
| Data completeness (%) | 100 (100) | 100 (100) |
| Average redundancy | 11.9 (10.9) | 7.3 (7.6) |
| Mosaicity (degrees) | 0.118 | 0.07 |
| Average I/σ(I) | 11.1 (1.9) | 16.7 (2.7) |
| Solvent content (%) | 46 | 46 |
| Matthews coefficient (Å3/Da) | 2.27 | 2.27 |
| Rmergea | 0.139 (1.157) | 0.059 (0.761) |
| Rp.i.m.a | 0.059 (0.517) | 0.034 (0.442) |
| CC1/2 | 0.998 (0.804) | 0.993 (0.844) |
| Structure refinement parameters | ||
| Rworka | 0.192 | 0.190 |
| Rfree | 0.241 | 0.239 |
| Rall | 0.194 | 0.192 |
| Average B-factor (Å2) | 24 | 28 |
| RMSD bond lengths from ideal (Å) | 0.015 | 0.009 |
| RMSD bond angles from ideal (degrees) | 1.653 | 1.267 |
| Number of non-hydrogen atoms | 11,456 | 12,325 |
| Dimers per asymmetric unit (chains) | AB, CD, EF, GH | AB, CD, EF, GH |
| No. of water molecules | 1117 | 1017 |
| Ramachandran statistics | ||
| Residues in favored regions (%) | 100 | 99.9 |
| No. of outliers | 0 | 0 |
a Rmerge = ΣhΣi|Ihi − 〈Ih〉|/ΣhΣiIhi, Rp.i.m. = ΣhΣi(nh − 1)−½|Ihi − 〈Ih〉|/ΣhΣiIhi, and R = Σh‖Fh,obs| − | Fh,calc‖/Σh|Fh,obs|, where Ihi is the observed intensity, 〈Ih〉 is the mean intensity of multiple observations of symmetry-related reflections, and Fh,obs and Fh,calc are the observed and calculated structure factor amplitudes. Rwork is the R factor calculated on 95% of reflections excluding a random subset of 5% of reflections marked as “free.” The final structure refinement was performed on all observed structure factors.