Table 1.
X-ray data collection and refinement statistics.a
| CNR Complex | pH | dmin (Å) | Comp. (%) | Rsym (%) | Rfinal (%) | Rfree (%) | PDB ID |
|---|---|---|---|---|---|---|---|
| native MbCNC1 | 7.0 | 1.9 | 80.5 | 5.9 | 13.6 | NC | 2myb |
| native MbCNC2 | 5.6 | 1.7 | 95.9 | 6.5 | 16.0 | NC | 2mye |
| native MbCNC2 | 7.0 | 2.0 | 88.9 | 18.5 | 15.9 | NC | 2mya |
| native MbCNC3 | 7.0 | 1.8 | 84.5 | 7.1 | 13.3 | NC | 2myd |
| native MbCNC4 | 7.0 | 1.7 | 92.0 | 4.0 | 15.4 | 22.5 | 104m |
| native MbCNC4 | 9.0 | 2.0 | 90.7 | 7.1 | 17.4 | 26.8 | 105m |
| wt MbCNC1 | 9.0 | 1.8 | 88.2 | 5.2 | 15.6 | 21.5 | 110m |
| wt MbCNC2 | 9.0 | 1.8 | 80.7 | 4.4 | 14.7 | 21.3 | 109m |
| wt MbCNC3 | 9.0 | 2.3 | 87.6 | 12.9 | 15.0 | 23.9 | 112m |
| wt MbCNC4 | 9.0 | 1.9 | 98.7 | 5.3 | 16.2 | 22.5 | 111m |
| F46V MbCNC4 | 9.0 | 2.1 | 99.9 | 7.0 | 15.7 | 20.2 | 101m |
| H64A MbCNC4 | 9.0 | 2.1 | 98.4 | 7.2 | 15.8 | 21.6 | 103m |
| V68F MbCNC4 | 7.0 | 2.7 | 99.0 | 9.8 | 12.4 | 22.6 | 108m |
| V68F MbCNC4 | 9.0 | 2.1 | 91.7 | 6.9 | 16.7 | 23.0 | 107mb |
a
The pH listed is that of the crystal liquor during data collection. dmin is the data resolution. Comp.= completeness. NC (not calculated) is listed for Rfree for the structures refined at a time before this statistic was routinely determined.
b
A V68F Mb-ethyl isocyanide complex has been deposited into the PDB as 106m, but it is not discussed in this manuscript.