Table 2.

Data collection, processing and refinement statistics (PDB code 8CDC)

	8CDC
Data collection and processing
Wavelength (Å)	0.9762
Detector	EIGER 16M
Crystal-to-Detector distance (mm)	180.413
Oscillation angle (degrees)	0.1
Number of images	3600
Space group	C121
Unit cell (a, b, c, Å)	114.1 53.5 44.6
Resolution range (Å)a	55.57 - 1.54 (1.57 - 1.54)
Total number of reflectionsa	254428 (12272)
Unique reflectionsa	38825 (1885)
Multiplicitya	6.6 (6.5)
Completenessa (%)	100.0 (100.0)
Rsyma,b (%)	4.7 (96.1)
Rpima,c28 (%)	3.0 (62.1)
Mean I half-set correlation CC(1/2)a	0.999 (0.758)
Mean I/σ(I)a	15.3 (1.6)
Refinement statistics
Number of monomers in the asymmetric unit	1
Rfactord (%)	18.5
Rfreed (%)	23.9
Cruickshank’s DPI for coordinate errore based on Rfactor (Å)	0.097
Wilson plot B-factor (Å2)	22.7
Average all atom B-factor (Å2)	28.1
RMS (bonds)d	0.013
RMS (angles)d	1.81
Total number of atoms	2574
Total number of water molecules	294
Solvent content (%)	36.40
Matthews Coefficient (Å3/Da)	1.93
Ramachandran plot
Most favored regions (%)	97.0
Additionally allowed regions (%)	2.6
Disallowed regions (%)	0.4

^aHighest resolution bin in parentheses;

^b${\mathrm{R}}_{\mathrm{s}\mathrm{y}\mathrm{m}}={\sum }_{\mathrm{h}\mathrm{k}\mathrm{l}}{\sum }_{\mathrm{j}}\left|{\mathrm{I}}_{\mathrm{j}}-⟨\mathrm{I}⟩\right|/{\sum }_{\mathrm{h}\mathrm{k}\mathrm{l}}{\sum }_{\mathrm{j}}{\mathrm{I}}_{\mathrm{j}}$ , where I is the intensity of a reflection, and $⟨\mathrm{I}⟩$ is the mean intensity of all symmetry related reflections j;

^c${\mathrm{R}}_{\mathrm{p}.\mathrm{i}.\mathrm{m}.}={\sum }_{\mathrm{h}\mathrm{k}\mathrm{l}}\left\{{\left[1/\left(\mathrm{N}-1\right)\right]}^{1/2}{\sum }_{\mathrm{j}}\left|{\mathrm{I}}_{\mathrm{j}}-⟨\mathrm{I}⟩\right|\right\}/{\sum }_{\mathrm{h}\mathrm{k}\mathrm{l}}{\sum }_{\mathrm{j}}{\mathrm{I}}_{\mathrm{j}}$, where I is the intensity of a reflection, and $⟨\mathrm{I}⟩$ is the mean intensity of all symmetry related reflections j, and N is the multiplicity^{28272827282828282726252626272727272727272625242322222118};

^dTaken from REFMAC; R_free is calculated using 5% of the total reflections that were randomly selected and excluded from refinement;

^e$\mathrm{D}\mathrm{P}\mathrm{I}=R_{factor}·D_{\mathit{max}}·{compl}^{-\raisebox{1ex}{$1$}\!\left/ \!\raisebox{-1ex}{$3$}\right.}\sqrt{\frac{N_{atoms}}{\left(N_{refl}-N_{params}\right)}}$, where N_atoms is the number of the atoms included in the refinement, N_refl is the number of the reflections included in the refinement, D_max is the maximum resolution of reflections included in the refinement, compl is the completeness of the observed data, and for isotropic refinement, N_params ≈ 4N_atoms