TABLE 1.
Data collection and refinement statistics
| Nitrosylated NHasea | 0 mina,b | 18 mina | 120 mina | 340 mina | 440 mina | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | C2 | C2 | C2 | C2 | C2 | C2 |
| Cell dimensions | ||||||
| a (Å) | 114.7 | 114.0 | 114.0 | 114.1 | 113.9 | 114.0 |
| b (Å) | 60.5 | 60.0 | 60.0 | 60.1 | 60.2 | 60.2 |
| c (Å) | 81.9 | 81.7 | 81.7 | 81.7 | 81.4 | 81.5 |
| α, β, γ (°) | 125.0 | 125.1 | 125.1 | 125.1 | 125.1 | 125.1 |
| Wavelength (Å) | 1.00000 | 1.00000 | 1.00000 | 1.00000 | 1.00000 | 1.00000 |
| Resolution (Å) | 50.0-1.30 | 50.0-1.48 | 50.0-1.48 | 50.0-1.39 | 50.0-1.59 | 50.0-1.49 |
| Resolution of highest resolution shell (Å) | 1.35-1.30 | 1.53-1.48 | 1.53-1.48 | 1.44-1.39 | 1.65-1.59 | 1.54-1.49 |
| Rmerge | 0.051 | 0.035 | 0.038 | 0.038 | 0.036 | 0.042 |
| Rmerge of highest resolution shell | 0.293 | 0.118 | 0.108 | 0.271 | 0.208 | 0.216 |
| I/σI | 24.4 | 26.8 | 26.1 | 24.1 | 27.9 | 24.4 |
| I/σI of highest resolution shell | 3.49 | 10.5 | 10.8 | 3.71 | 4.04 | 3.97 |
| Completeness (%) | 98.8 | 98.3 | 97.0 | 98.0 | 97.3 | 93.8 |
| Completeness of highest resolution shell (%) | 97.2 | 93.6 | 93.1 | 90.2 | 85.3 | 75.9 |
| Redundancy | 3.7 | 2.1 | 2.0 | 1.8 | 1.8 | 1.9 |
| Refinement | ||||||
| Resolution (Å) | 7.96-1.30 | 8.00-1.48 | 8.00-1.48 | 7.98-1.39 | 7.99-1.59 | 8.00-1.49 |
| No. reflections | 105,634 | 69,876 | 68,831 | 84,855 | 55,536 | 65,146 |
| Rwork/Rfree | 16.9/18.7 | 16.8/19.4 | 16.8/19.0 | 17.7/20.1 | 15.8/18.5 | 15.9/18.3 |
| No. atoms | ||||||
| Protein | 3,288 | 3,252 | 3,255 | 3,222 | 3,185 | 3,185 |
| Ligand/ion | 4 | 5 | 5 | 5 | 12 | 13 |
| Water | 756 | 663 | 643 | 601 | 538 | 545 |
| B-factors | ||||||
| Protein | 11.7 | 13.4 | 14.1 | 14.5 | 11.2 | 11.7 |
| Ligand/ion | 18.7 | 16.6 | 20.9 | 29.8 | 18.6 | 20.4 |
| Water | 28.8 | 28.3 | 29.1 | 20.7 | 27.2 | 28.6 |
| Root mean square deviations | ||||||
| Bond length (Å) | 0.007 | 0.008 | 0.008 | 0.007 | 0.009 | 0.007 |
| Bond angles (°) | 1.151 | 1.198 | 1.188 | 1.184 | 1.184 | 1.160 |
| Ramachandran plot | ||||||
| Most favored (%) | 98.5 | 98.0 | 98.2 | 98.5 | 98.2 | 98.2 |
| Additionally allowed region (%) | 1.5 | 2.0 | 1.8 | 1.5 | 1.8 | 1.8 |
a
One crystal was used to collect the data of each complex.
b
“0 min” represents nitrosylated NHase soaked with tBuNC.