Table 2.

Statistics of X-ray diffraction data collection and model refinement.

Data Collection
Diffraction source	ESRF FIP2-BM07
Wavelength (Å)	0.9795
Space group	P322
a, b, c (Å)	59.77, 59.77, 174.60
α, β, γ (°)	90, 90, 120
Resolution range (Å)	44.53–1.35 (1.37–1.35) 1
Total number of measured intensities	696,189 (16,486) 1
Number of unique reflections	80,230 (3895) 1
Average redundancy	8.7 (4.2) 1
Mean I/sig(I)	28.7 (1.9) 1
Completeness (%)	99.7 (95.7) 1
Rmerge 2; Rmeas 3	0.031 (0.681) 1; 0.033 (0.779) 1
CC1/2 4	1.00 (0.69) 1
Wilson B-factor (Å2)	17.9 (Aimless)/21.14 (Buster)
Refinement and structure
Resolution range (Å)	19.57–1.35 (1.36–1.35) 1
Number of reflections	80,203 (1605) 1
Rwork/Rfree 5	0.1942/0.2100 (0.2826/0.2760) 1
Correlation Fo − Fc/Fo − Fcfree	0.966/0.963
Total number of atoms	2910
Average B factor (Å2)	25.55
Model quality
RMSZ bond lengths 6	1.28
RMSZ bond angles 6	1.14
Ramachandran favored (%)	97.5
Ramachandran allowed (%)	2.4
Rotamer outliers (%)	1.8
Clash-score 7	10

¹ Values in parentheses are for the highest resolution shell; ${}_{}{}^2 R_{merge}={{\displaystyle \sum }}_{\mathit{h}}{\displaystyle \sum }_i\left|I_{\mathit{h}i}-\langle I_{\mathit{h}}\rangle \right|/{{\displaystyle \sum }}_{\mathit{h}}{{\displaystyle \sum }}_i\langle I_{\mathit{h}}\rangle$; ${}_{}{}^3 R_{meas}={{\displaystyle \sum }}_{\mathit{h}}{\displaystyle \sum }_i{\left(\frac{n_{\mathit{h}}}{n_{\mathit{h}}-1}\right)}^{1/2}\left|I_{\mathit{h}i}-\langle I_{\mathit{h}}\rangle \right|/{{\displaystyle \sum }}_{\mathit{h}}{{\displaystyle \sum }}_i\langle I_{\mathit{h}}\rangle$ (with $I_{\mathit{h}i}$ being the intensity of an individual observation of the reflection h and $\langle I_{\mathit{h}}\rangle$ being the average of all symmetry-related or replicate observations); ⁴ CC_1/2 is the correlation coefficient of the mean intensities between two random half-sets of data. ${}_{}{}^{5 }R{}_{work}={{\displaystyle \sum }}_{\mathit{h}}\left|\left|F_o\right|-\left|F_c\right|\right|/{{\displaystyle \sum }}_{\mathit{h}}\left|F_o\right|$, 95% of the reflections, R_free same formula (5% of the reflections) ($F_o$ and $F_c$ observed and calculated structure factors, respectively). ⁶ RMSZ: root mean square Z-score. ⁷ The MolProbity clash-score is the number of serious clashes per 1000 atoms.