Table 1. Data collection and refinement statistics.
| NHLRC2 (221–572) SeMet | NHLRC2 (221–572) | NHLRC2 (1–572) | |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 0.9791 | 0.9686 | 0.9677 |
| Resolution range (Å) | 37.8–2.8 (2.9–2.8) |
46.3–1.75 (1.81–1.75) |
45.8–2.7 (2.79–2.7) |
| Space group | P 1 21 1 | P 1 21 1 | P 1 21 1 |
| Unit cell dimensions | |||
| a, b, c (Å) | 52.6, 45.3, 70.2 | 52.6, 46.5, 70.3 | 103.3,103.8, 115 |
| α, β, γ (°) | 90, 102.62, 90 | 90, 102.9, 90, | 90, 100.7, 90 |
| Total reflections | 50002 | 101580 | 306899 |
| Unique reflections | 7878 | 32606 | 65003 |
| Multiplicity | 6.3 (4.7) | 3.1 (2.8) | 4.7 (4.9) |
| Completeness (%) | 96.5 (84.3) | 96.1 (80.4) | 98.9 (99.7) |
| Anomalous multiplicity | 3.4 (2.7) | ||
| Anomalous completeness (%) | 93.9 (75.5) | ||
| Mean I/σI | 18.62 (5.86) | 15.8 (3.27) | 9 (1.27) |
| Wilson B-factor | 34.26 | 17.23 | 60.1 |
| Rpim | 0.044 (0.14) | 0.03 (0.17) | 0.068 (0.51) |
| CC1/2 | 0.99 (0.92) | 0.99 (0.92) | 0.99 (0.54) |
| Refinement | |||
| Rwork/ Rfree (%) | 15.3/18.8 (18.2/23.9) | 24.7/28.5 (34.6/37.6) | |
| Number of non-hydrogen atoms | 2989 | 17055 | |
| macromolecules | 2669 | 17018 | |
| solvent | 320 | 37 | |
| Protein residues | 349 | 2194 | |
| RMS bonds (Å) | 0.01 | 0.01 | |
| RMS angles (°) | 1.3 | 1.6 | |
| Ramachandran favored (%) | 98.26 | 95.62 | |
| Ramachandran allowed (%) | 1.74 | 4.15 | |
| Ramachandran outliers (%) | 0.0 | 0.23 | |
| Rotamer outliers (%) | 0.0 | 3.9 | |
| Clashscore | 2.07 | 0.83 | |
| Average B-factor (Å2) | 21.87 | 64.71 | |
| macromolecules | 20.84 | 64.77 | |
| solvent | 30.45 | 36.08 |
Statistics for the highest-resolution shell are shown in parentheses.