Table 1. Data collection and refinement statistics.
| SeMet-CASTOR1−arginine | CASTOR1−arginine complex | |
|---|---|---|
|
Data collection | ||
| Space group | C2 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 95.86, 77.50, 48.09 | 47.55, 76.83, 95.22 |
| α, β, γ (°) | 90, 94.02, 90 | 90, 96.21, 90 |
| Resolution (Å) | 50–1.96 (2.03–1.96) | 50–2.07 (2.14–2.07) |
| Rmerge (%) | 8.0 (>100.0) | 10.0 (99.4) |
| I/σI | 11.3 (1.0) | 11.5 (1.2) |
| CC1/2 | 0.524 | 0.583 |
| Completeness (%) | 99.8 (99.4) | 99.7 (99.3) |
| Redundancy | 3.3 (3.1) | 3.3 (3.0) |
|
Refinement | ||
| Resolution (Å) | 50–2.07 | |
| No. of reflections | 31 497 | |
| Rwork/Rfree | 19.00%/23.83% | |
| No. of atoms | ||
| Protein and ligand | 4 805 | |
| Ion | 1 | |
| Solvent | 149 | |
| B-factors (Å2) | ||
| Overall | 32.12 | |
| Protein and ligand | 32.11 | |
| Ion | 10.64 | |
| Solvent | 32.53 | |
| RMSD bond length (Å) | 0.0167 | |
| RMSD bond angles (°) | 1.8714 | |
| Ramachandran plot | ||
| Favored (%) | 92.6 | |
| Additional allowed (%) | 7.0 | |
| Generously allowed (%) | 0.2 | |
| Disallowed (%) | 0.2 | |
Abbreviations: ASU, asymmetric unit; r.m.s.d., root-mean-square deviations from ideal geometry.
Rmerge=ΣhΣi |Ih,i – Ih|/ΣhΣi Ih,i for the intensity (I) of observation i of reflection h. R factor=Σ||Fobs| - |Fcalc||/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively. Rfree=R factor calculated using 5% of the reflection data chosen randomly and omitted from the start of refinement. Data for the highest-resolution shell are shown in parentheses.