Table 1.
Data collection and refinement statistics.
| SeMet-NicX | NicX | NicX in complex with DHP and NFM | |
|---|---|---|---|
| Data collection | |||
| Space group | P21212 | P21212 | P21212 |
| Wavelength (Å) | 0.97918 | 0.97892 | 0.97918 |
| Cell dimensions | |||
| a, b, c (Å) | 125.92, 144.13, 118.89 | 125.961, 143.75, 118.69 | 126.67, 145.51, 118.98 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Number of molecules/asymmetric unit | 6 | 6 | 6 |
| Resolution range (Å) (outer shell) | 50–2.28 (2.40–2.28) | 50.00–2.00 (2.03–2.00) | 50–2.20 (2.24–2.20) |
| Completeness (%) (outer shell) | 99.2 (99.6) | 100.0 (97.3) | 99.8 (99.2) |
| Redundancy (outer shell) | 6.0 (6.2) | 12.3 (12.3) | 12.8 (13.1) |
| Total observations | 585,113 | 1,763,979 | 1,453,302 |
| Unique reflections | 98,134 | 142,933 | 113,279 |
| Wilson B factor (Å2) | 50.13 | 22.91 | 27.51 |
| Rmerge (%) (outer shell) | 9.1 (65.1) | 10.1 (95.3) | 10.6 (95.9) |
| I/σI (outer shell) | 8.7 (3.0) | 25 (2.67) | 24.4 (3.7) |
| Refinement | |||
| Resolution range (Å) | 30–2.28 | 47.41–2.00 | 27.59–2.20 |
| Rwork/Rfree (%) | 21.1/26.7 | 17.12/21.33 | 18.3/23.8 |
| Average B-factors(Å2) | |||
| Protein, metal ion, water, substrate/product | 67.3, 97.2, 55.1, - | 27.75, 38.04, 40.28, - | 29.52, 45.6, 38.8, 42.9/55.1 |
| Root mean square deviations | |||
| Bond angles (°), Bond lengths (Å) | 0.014, 1.644 | 0.010, 1.625 | 0.008, 0.908 |
| Number of atoms | |||
| Protein/substrate/water | 16,371/0/241 | 16,334/0/1514 | 16,576/52/940 |
| Ramachandran plot | |||
| Most favored, allowed, disallowed (%) | 95.1, 4.7, 0.1 | 95.81, 3.66, 0.53 | 95.38, 4.23, 0.38 |