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 |
