TABLE 3.
X-ray diffraction data collection and structure refinement statistics of the NADP+–MSA-bound RfxMCR-N and RfxMCR-C
| NADP+–MSA-bound RfxMCR-N | NADP+–MSA-bound RfxMCR-C | |
|---|---|---|
| Data collection | ||
| Diffraction source | BL10U2, SSRF | BL10U2, SSRF |
| Wavelength (Å) | 0.9792 | 0.9792 |
| Space group | P6522 | P6522 |
| Cell parameters (Å) |
a = 98.19, b = 98.19, c = 333.54 |
a = 83.67, b = 83.67, c = 375.54 |
| α = β = 90.0°, γ = 120.0° | α = β = 90.0°, γ = 120.0° | |
| Resolution (Å) | 42.31 (2.07)a − 2.00 | 41.58 (2.38) − 2.30 |
| Total reflections | 2,482,704 (85,143) | 1,342,488 (136,755) |
| Unique reflections | 65,288 (2,754) | 35,934 (3,517) |
| Rmerge (%)b | 0.2887 (2.654) | 0.1298 (1.563) |
| I/σ (I) | 19.95 (3.05) | 22.39 (3.85) |
| Completeness (%) | 99.92 (99.85) | 99.92 (100.00) |
| Refinement | ||
| Resolution (Å) | 42.31 (2.07)a − 2.00 | 41.58 (2.38) − 2.30 |
| Rwork/Rfree (%) | 19.62/20.81 | 22.05/25.28 |
| Root mean square deviations | ||
| Bonds (Å) | 0.007 | 0.007 |
| Angles (°) | 0.86 | 0.91 |
| Wilson B-factor | 29.88 | 48.90 |
| Average B-factor | 32.24 | 55.47 |
| Ramachandran plot | ||
| Favored (%) | 97.34 | 97.98 |
| Allowed (%) | 2.47 | 2.02 |
| Outliers (%) | 0.19 | 0.00 |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge = ∑hkl ∑i │Ii(hkl) -〈I(hkl)〉│/ ∑hkl ∑i Ii(hkl), where Ii(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean intensity of all symmetry-related reflections.