TABLE 1:

X-ray crystallographic data collection and refinement statistics.

	BASS-XL
Data collection
Resolution range	126.55– 4.40 (4.64 – 4.40)
Wavelength (Å)	0.979
Space group	C 2
Unit cell (Å): a, b, c (˚): β	253.18, 84.89, 96.77, 91.44
Total number of observed reflections	55597 (7964)
Unique reflections	13060 {10508}†
Average mosaicity	0.33
Multiplicity	4.3 (4.3)
Completeness (%)	98.7 (98.8) {79.76}†
Mean I/sigma(I)	4.6 (1.8)
Wilson B-factor	38.14
Rmergea	0.10 (0.47)
Structure refinement
Rwork	0.274 (0.251)
Rfree	0.310 (0.368)
Molecules per asymmetric unit	4
Number of non-hydrogen atoms	5037
macromolecules	5037
Solvent	0
Protein residues	702
RMS bond lengths (Å)	0.002
RMS bond angles (°)	0.56
Ramachandran favored (%)	96.2
Ramachandran allowed (%)	3.6
Ramachandran outliers (%)	0.43
Rotamer outliers (%)	0.41
Clashscore	11.42
Mean B values (Å2)
Overall	113.93
macromolecules	113.93
Number of TLS groups	11

Parentheses numbers represent the highest-resolution shell.

†Numbers represent the truncated data after being treated with ellipsoidal truncation and anisotropic scaling.

aR_merge = Σ_hklΣ_i|I_i(hkl)-I_av(hkl)|/Σ_hklΣ_iI_i(hkl).