Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Native Spackle (refinement) | Native Spackle (phasing) | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.979 | 1.653 |
| Resolution range (Å) | 40.1–1.52 (1.57–1.52) | 39.7–1.69 (1.75–1.69) |
| Space group | I222 | I222 |
| a, b, c (Å) | 44.42, 79.82, 93.23 | 43.85, 79.67, 93.32 |
| Total reflections | 240190 (22989) | 388377 (19478) |
| Unique reflections | 25903 (2499) | 17774 (1379) |
| Multiplicity | 9.3 (9.1) | 21.9 (14.1) |
| Completeness (%) | 97.88 (98.38) | 94.95 (75.26) |
| 〈I/σ(I)〉 | 31.82 (1.89) | 32.61 (9.76) |
| R merge (%) | 4.28 (109) | 6.23 (22.8) |
| R meas (%) | 4.54 (115) | 6.37 (23.7) |
| R p.i.m. (%) | 1.47 (37.1) | 1.32 (6.08) |
| CC1/2 | 0.999 (0.891) | 0.999 (0.983) |
| Phasing | ||
| Sites located (S atoms) | 12 | |
| FOM | 0.37 | |
| Refinement | ||
| No. of reflections | 25396 (2497) | |
| No. of reflections for R free | 1243 (112) | |
| R work (%) | 15.29 (31.65) | |
| R free (%) | 19.25 (36.30) | |
| No. of non-H atoms | ||
| Total | 1353 | |
| Macromolecules | 1221 | |
| Ligands | 4 | |
| Solvent | 128 | |
| No. of protein residues | 150 | |
| R.m.s.d., bond lengths (Å) | 0.004 | |
| R.m.s.d., bond angles (°) | 0.99 | |
| Ramachandran plot | ||
| Favored (%) | 100.0 | |
| Allowed (%) | 0.00 | |
| Outliers (%) | 0.00 | |
| MolProbity score | 0.84 | |
| Clashscore | 1.25 | |
| Average B factor (Å2) | ||
| Overall | 37.74 | |
| Macromolecules | 36.77 | |
| Ligands | 83.41 | |
| Solvent | 45.60 | |