Table 1.
Data collection and refinement statistics.
| CpNanICD-CHES | |
|---|---|
| Data collection | |
| X-ray source | PAL-5C |
| Wavelength (Å) | 0.9795 |
| Space group | P21 |
| Unit-cell parameters (Å) | a = 69.4, b = 98.0, c = 72.6, α = 90.0, β = 91.0, γ = 90.0 |
| Resolution range (Å) | 50.0–1.24 (1.26–1.24) |
| No. of observed reflections | 1110058 |
| No. of unique reflections | 272513 |
| Completeness (%) | 99.5 (98.6) |
| Rmergea (%) | 4.7 (20.0) |
| Mean I/σ(I) | 12.0 (5.5) |
| Multiplicity | 4.1 (3.9) |
| Refinement statistics | |
| Resolution range (Å) | 35.2–1.24 |
| Rwork/Rfreeb (%) | 14.4/15.8 |
| No. of atoms | |
| Protein | 7233 |
| CHES | 26 |
| Ca2+ | 2 |
| Water | 1832 |
| Average B factors (Å2) | |
| Protein | 9.8 |
| CHES | 9.2 |
| Ca2+ | 6.8 |
| Water | 27.3 |
| R.m.s. deviation from ideal geometry | |
| Bond lengths (Å) | 0.006 |
| Bond angles (°) | 1.205 |
| Ramachandran plot | |
| Most favored regions (%) | 96.4 |
| Allowed regions (%) | 3.6 |
Values in parentheses are for the highest resolution shell.
a
Rmerge = ∑h ∑i |I(h)i−‹I(h)›|/∑h ∑iI(h)i, where I(h) is the intensity of reflection of h, ∑h is the sum over all reflections, and ∑i is the sum over i measurements of reflection h.
b
Rwork = Σhkl ||Fo|-|Fc||/Σhkl|Fo|; Rfree is the R value calculated for 5% of the data set not included in the refinement.