Table 1. Data Collection and Refinement Statistics.
| RpNiR-core “as-isolated” | RpNiR-core NO2– | Y323A-“as-isolated” | Y323A-NO2– | Y323E-“as-isolated” | Y323E-NO2– | Y323F-“as-isolated” | Y323F-NO2– | |
|---|---|---|---|---|---|---|---|---|
| space group | C2221 | C2221 | H3 | H3 | H3 | H3 | H3 | I213 |
| unit-cell parameter | ||||||||
| a (Å) | 165.88 | 165.91 | 128.23 | 128.50 | 127.55 | 127.65 | 128.29 | 180.97 |
| b (Å) | 165.88 | 165.91 | 128.23 | 128.50 | 127.55 | 127.65 | 128.29 | 180.97 |
| c (Å) | 143.98 | 143.97 | 172.65 | 172.47 | 172.68 | 86.56 | 86.18 | 180.97 |
| α, β, γ (deg) | 90,90,90 | 90,90,90 | 90,90,120 | 90,90,120 | 90,90,120 | 90,90,120 | 90,90,120 | 90,90,90 |
| resolution (Å) | 45.6–2.25 (2.3–2.25) | 83–1.89 (1.92–1.89) | 42.83–1.50 (1.53–1.50) | 29.32–1.70 (1.73–1.70) | 46.64–1.45 (1.49–1.45) | 46.6–1.40 (1.42–1.40) | 64.14–1.61 (1.64–1.61) | 73.88–2.55 (2.66–2.55) |
| no. of unique reflections | 84912 | 156911 | 149421 | 111132 | 118437 | 97927 | 50094 | 26486 |
| Rmerge | 0.11(0.75) | 0.21(1.25) | 0.13(1.21) | 0.12(1.08) | 0.054 (1.17) | 0.070(1.097) | 0.113(1.14) | 0.17(0.92) |
| Rp.i.m. | 0.076(0.53) | 0.09(0.52) | 0.065(0.65) | 0.091(0.79) | 0.050 (0.905) | 0.059(0.99) | 0.055(0.558) | 0.12(0.66) |
| <I/σ(I)> | 9.3(1.4) | 5.3(0.9) | 8.31(1.03) | 8.6(1.5) | 8.8(0.8) | 6.8(0.8) | 9.3(1.4) | 4.9(1.3) |
| CC1/2* | 0.994(0.54) | 0.99(0.485) | 0.99(0.51) | 0.998(0.62) | 0.99 (0.428) | 0.996(0.3) | 0.997(0.522) | 0.97(0.4) |
| completeness (%) | 94.4(75.4) | 99.9(99.7) | 99.94(99.9) | 99.7(100.0) | 98.5(95.2) | 99.7(99.6) | 100.0(62.5) | 93.9(96.5) |
| redundancy | 3.8(3.4) | 6.75(6.57) | 4.84(4.46) | 5.0(5.0) | 2.8(2.5) | 2.8(2.8) | 5.1(5.2) | 2.9(2.8) |
| Wilson B-factor (Å2) | 25.5 | 34.11 | 24.19 | 17.42 | 24.19 | 13.4 | 19.2 | 37.2 |
| refinement | ||||||||
| no monomers in A.U. | 6 | 6 | 2 | 2 | 2 | 1 | 1 | 1 |
| resolution (Å) | 42.86–2.25 | 50–1.9 | 42.83–1.6 | 23.33–1.70 | 46.64–1.65 | 46.6–1.4 | 64.4–1.75 | 73.99–2.6 |
| Rwork/Rfree (%) | 17.7/23.6 | 17.8/22.4 | 16.3/19.5 | 17.3/20.3 | 15.8/17.8 | 11.35/14.6 | 13.6/16.3 | 15.15/18.75 |
| no. atoms | ||||||||
| protein | 14630 | 14672 | 6968 | 6987 | 7052 | 3525 | 3553 | 3434 |
| ligand/ion | 28/18 | 37/12 | 68/4 | 92/4 | 92/4 | 52/2 | 49/2 | 46/2 |
| waters | 1068 | 1859 | 1308 | 1196 | 1193 | 519 | 537 | 225 |
| B-factors (Å2) | ||||||||
| protein | 32.42 | 28.2 | 17.3 | 20.73 | 20.99 | 19.68 | 20.47 | 43.48 |
| Cu | 35.71 | 13.38 | 12.6 | 15.69 | 16.46 | 14.53/18.26 | 17.02 | 33.95 |
| NO2– | - | 39.97 | - | 29.34 | - | 28.00 | - | 53.68 |
| waters | 34.7 | 36.99 | 33.44 | 36.16 | 36.18 | 41.1 | 37.7 | 38.46 |
| r.m.s deviations | ||||||||
| bond length (Å) | 0.007 | 0.006 | 0.010 | 0.009 | 0.012 | 0.012 | 0.012 | 0.010 |
| bond angles (deg) | 1.505 | 1.880 | 1.784 | 1.509 | 1.682 | 1.670 | 1.668 | 1.765 |
| PDB access code | 6QPU | 6QPT | 6QPV | 6QPX | 6QPZ | 6QQ0 | 6QQ1 | 6QQ2 |