Table 1.

Data collection and refinement statistics of RS2-1G9 crystal structures

	AHL analog complex	ethylene glycol complex
Space group	P43212	P212121
Unit cell dimensions (Å)	a=b=118.7, c=176.0	a=56.3, b=72.0, c=116.1
Resolution range (Å)	50.0-3.18 (3.25-3.18)	50.0-2.85 (2.92-2.85)
Unique reflections	19,140	11,938
Completeness (%)	88.6 (95.0)	99.6 (99.9)
Redundancy	2.2 (2.1)	3.6 (3.6)
Wilson B-value (Å2)	79.9	83.5
Rsym	0.096 (0.508)	0.062 (0.534)
<l/σ>	14.2 (2.0)	26.1 (2.7)
Rcryst/ Rfree	0.210/ 0.265	0.200/ 0.263
Fabs in asymmetric unit	2	1
Rmsd from ideal bond lengths (Å)/ angles (°)	0.014/ 1.5	0.013/ 1.5
Average B-values protein/ligand (Å2)	75.3/ 59.0	60.3/ 58.8
Ramachandran plot most favored/ additionally allowed/ generously allowed/ disallowed (%)	83.2/15.1/1.4/0.3	84.9/14.6/0.3/0.3

* Highest resolution shell.

^† ${\mathrm{R}}_{\mathrm{sym}}={\sum }_{\mathrm{hkl}}{\sum }_{\mathrm{i}}\mid {\mathrm{I}}_{\mathrm{i}}\left(\mathrm{hkl}\right)-<{\mathrm{I}}_{\mathrm{i}}\left(\mathrm{hkl}\right)>\mid /{\sum }_{\mathrm{hkl}}{\sum }_{\mathrm{i}}\mid {\mathrm{I}}_{\mathrm{i}}\left(\mathrm{hkl}\right)\mid$

^‡ ${\mathrm{R}}_{\mathrm{cryst}}={\sum }_{\mathrm{hkl}}\mid \mid {\mathrm{F}}_{\mathrm{c}}\left(\mathrm{hkl}\right)\mid -\mid {\mathrm{F}}_{\mathrm{o}}\left(\mathrm{hkl}\right)\mid \mid /{\sum }_{\mathrm{hkl}}\mid {\mathrm{F}}_{\mathrm{o}}\left(\mathrm{hkl}\right)\mid$

^§ R_free is calculated as for R_cryst, but from 5% of the data that was not used for refinement.

^¶ Root-mean-square deviation.

^∥ Thr^L51 (CDR L2) is the only residues in a disallowed region, but Thr^L51 has well-defined electron density and is in a γ turn, as commonly observed in other antibody structures.