Table 1.
Crystallographic data and refinement statistics.
| Data collection statistics | NorC WT | NorC K398A |
|---|---|---|
| X-ray source | APS NE-CAT 24ID-C | APS NE-CAT 24ID-C |
| Temperature | 100 K | 100 K |
| Datasets mergeda | 8 | 6 |
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 71.21, 139.87, 118.03 | 70.07, 139.14, 115.55 |
| α, β, γ (°) | 90, 106.03, 90 | 90, 105.7, 90 |
| Wavelength (Å) | 0.97910 | 0.97918 |
| Resolution (Å) | 49.18–3.65 (3.90–3.65) | 139.45-3.60 (3.85–3.60) |
| Total number of observations | 431,001 (68355) | 426,838 (45048) |
| Unique reflections | 24,592 (4248) | 24,925 (4460) |
| Multiplicity | 17.5 (16.1) | 17.1 (10.1) |
| Data completeness | 99.1 (95.2) | 99.9 (99.3) |
| Mean I/σI | 8.0 (1.0) | 8.5 (1.1) |
| Rpim (%) | 4.8 (105.7) | 4.3 (87.9) |
| CC1/2 | 0.997 (0.563) | 0.998 (0.486) |
| Anomalous completeness (%) | 99.1 (95.2) | |
| Anomalous multiplicity | 8.8 (8) | |
| DelAnomalous CC1/2 | 0.476 (0.022) | |
| Refinement statistics | ||
| Resolution (Å) | 48.96 (3.65) | 111.68 (3.60) |
| Unique reflections | 23409 | 23584 |
| Rwork (%)/Rfree (%) | 29.8/31.8 | 30.8/31.5 |
| Non-hydrogen atoms/molecules | ||
| Protein | 7573 | 7487 |
| Zn | 2 | 2 |
| Average B-factor (Å2) | ||
| Protein | 160.50 | 174.72 |
| Zn | 112.60 | 118.12 |
| RMS bond lengths (Å) | 0.014 | 0.015 |
| RMS bond angles (°) | 1.84 | 1.79 |
| Ramachandran plot | ||
| Favored (%) | 91.61 | 90.97 |
| Allowed (%) | 8.39 | 9.03 |
| Outliers (%) | 0.00 | 0.00 |
aData were obtained by scaling together multiple datasets that were collected on different crystals. The highest-resolution shell used in the final refinement is shown in parentheses.