Table 1.

Crystallographic data and refinement results for BphAE_LB400 and BphAE_p4 structures

	BphAELB400	BphAELB400: Biphenyl	BphAEp4	BphAEp4: 2,6-dichlorobiphenyl
Crystallographic data
Space group	P1	P1	P1	P21
Wavelength	1.0	1.0	1.0	1.0
Resolution	2.5	2.4	2.2	2.2
Cell dimensions
a (Å)	132.56	132.82	133.47	86.73
b (Å)	132.35	132.65	133.59	276.76
c (Å)	132.98	130.42	133.23	93.32
α (°)	102.60	102.65	102.51	90.00
β (°)	102.69	101.11	104.99	117.37
γ (°)	104.61	105.31	102.75	90.00
Unique reflections	255418	329852	377867	177300
Completeness (%) (Last shell)	89.0 (30.0)	93.0 (74.0)	90.0 (64.3)	86.0 (51.4)
Rsym(%)a (Last Shell)	10.0 (41.2)	6.5 (27.9)	6.1 (34.6)	8.0 (35.4)
I/σ (Last shell)	6.8 (1.4)	13.8 (2.2)	8.9 (2.0)	18.6 (1.5)
Multiplicity (Last shell)	2.8 (1.2)	2.7 (1.2)	2.4 (1.2)	2.6 (1.2)
Refinement
No. of reflections	254621/ 122731	291398/14569	358861/17943	144572/7228
(working/test)
No. of residues	7356	7356	7356	3678
Water molecules	2022	2014	2540	2031
Resolution range (Å)	2.5	2.4	2.2	2.2
Rcryst (%)	20.0	22.0	21.4	21.2
Rfree (%)	26.8	25.6	26.6	25.3
Average B-factors (Å2)	AB 47.3	AB 43.8	AB 20.4	AB 45.9
	CD 47.7	CD 43.8	CD 20.7	CD 46.5
	EF 47.4	EF 43.8	EF 20.6	EF 46.2
	GH 47.4	GH 43.8	GH 19.9	GH 46.4
	IJ 46.9	IJ 43.8	IJ 19.7	IJ 47.1
	KL 47.3	KL 43.8	KL 20.6	KL 48.3
	MN 43.1	MN 43.9	MN 20.7
	OP 43.2	OP 43.9	OP 16.6
	QR 44.0	QR 43.9	QR 20.5
	ST 52.7	ST 43.8	ST 19.9
	UV 51.1	UV 43.7	UV 19.0
	WX 54.1	WX 43.7	WX 22.7
Water atoms	42.1	37.5	20.6	37.0
All atoms	47.6	43.7	20.0	46.6
rmsd on bond lengths (Å)	0.014	0.006	0.009	0.006
rmsd on bond angles (°)	1.56	0.90	1.12	0.87
Ramachandran plot (%)
Preferred	91.7	94.7	94.9	94.8
Allowed	7.0	4.7	4.7	4.7
Outliers	1.3	0.6	0.4	0.5

^a

$$R_{sym}={\displaystyle \sum _{hkl}{\displaystyle \sum _{i=1}^n|I_{hkl,i}-{\overline{I}}_{hkl}|}/{\displaystyle \sum _{hkl}{\displaystyle \sum _{i=1}^n{I}_{hkl,i}}}}$$