TABLE 1.
Data collection and refinement statistics
Values in parentheses refer to the highest resolution shell. –, not available.
| KIF13A CC1-FHA | Se-Met NC-CC1(ΔP390) | Native NC-CC1(ΔP390) | |
|---|---|---|---|
| Diffraction data | |||
| Space group | C 1 2 1 | H 3 2 | H 3 2 |
| Wavelength (Å) | 0.9791 | 0.9791 | 0.9791 |
| Cell dimensions | |||
| a, b, c (Å) | 99.2, 50.0, 66.9 | 160.7, 160.7, 85.0 | 158.6,158.6,82.5 |
| α, β, γ (°) | 90, 92.0, 90 | 90, 90, 120 | 90,90,120 |
| Resolution (Å) | 49.55-1.74 (1.79-1.74) | 50-3.0 (3.16-3.00) | 50–2.82 (2.97–2.82) |
| Unique reflections | 33,409 (2,472) | 8,555 (1229) | 9,716 (1,408) |
| Rmerge (%) | 6.9 (80.5) | 11.5 (62.2) | 10.5 (109.3) |
| Rpim (%)a | 3.4 (38.0) | 3.7 (19.6) | 2.7 (27.3) |
| Mean I/σ(I) | 12.2 (2.6) | 20.7 (5.5) | 18.7 (3.3) |
| Multiplicity | 5.1 (5.3) | 20.7 (21.3) | 16.1 (16.5) |
| Completeness (%) | 99.0 (99.7) | 100.0 (100.0) | 100.0 (100.0) |
| Refinement | |||
| Rwork/Rfreeb(%) | 16.3/22.1 | 18.4/23.3 | |
| Mean B factors (Å2) | |||
| Protein | 37.4 | 86.0 | |
| Ligand | 56.0 | – | |
| Solvent | 47.9 | 74.0 | |
| r.m.s.d.c | |||
| Bond length (Å) | 0.007 | 0.009 | |
| Bond angles (°) | 1.103 | 1.120 | |
| Ramachandran plot (%) | |||
| Favored region | 98.3 | 96.8 | |
| Allowed region | 1.7 | 2.6 | |
| Disallowed region | 0.0 | 0.6 | |
| PDB ID | 5DJO | 5DJN | |
a Rpim is the precision-indicating merging R factor. It measures the quality of the data after averaging the multiple measurements.
b Rwork is the Rfactor for the working dataset. Rfactor = Σ‖Fo − |Fc‖/Σ|Fo|, where |Fo| and |Fc| are the observed and calculated structure factor amplitudes, respectively. Rfree is the cross-validation Rfactor computed for a randomly chosen subset of reflections, which were not used during refinement.
c Root mean square deviation from ideal values.