. Author manuscript; available in PMC: 2016 Jun 3.

Published in final edited form as: J Am Chem Soc. 2015 May 18;137(21):6947–6955. doi: 10.1021/jacs.5b03482

Table 2.

Crystallographic Data

Dataset	2P-HG	AT-HG	GC-HG	3/6 ZP-Br
Data statistics

a (Å)	54.638	54.636	54.623	42.019
b (Å)	145.359	145.27	145.38	42.019
c (Å)	46.878	46.802	46.801	140.472
Space group	P2₁2₁2	P2₁2₁2	P2₁2₁2	P3₂21
Wavelength (Å)	0.97911	0.97933	0.97933	0.91963
Resolution (Å)	30.26-1.8	29.05-1.68	28.71-1.78	50-1.98
Total observations	199682	183063	184656	105588
Unique reflections	41412	43118	36612	10571
Completeness (%)	99.8 (96.7)	99.3 (99.3)	99.9 (100)	99.5 (98.8)
R_merge (%)	5.4 (42.0)	3.0 (43.1)	4.0 (38.8)	6.9 (76.8)
R_pim	2.6 (23.5)	1.7 (23.0)	2.0 (19.2)	2.2 (33.9)
I/σ	24.3 (3.4)	24.8 (3.4)	22.7 (4.3)	29.5 (2.3)
Refinement statistics
R value (%)	21.0	21.6	21.6	21.2
R free (%)	23.7	23.9	23.7	23.8
RMSD bonds (Å)	0.005	0.006	0.006	0.003
RMSD angles (°)	1.031	1.115	1.064	0.829
Atoms
Protein/DNA	2019/331	1982/325	1968/325	668
water	201	195	195	76
Average B-factors
Protein/DNA	29.51/54.70	28.05/45.38	28.68/56.39	23.22/22.20^*
water	31.96	30.09	31.08	29.0

2P, AT, GC, and 3/6 ZP refer to the DNA sequences (Table 1), HG designates a host-guest complex. Values in parentheses are for the highest resolution shell of the data: 2P-HG (1.83-1.80 Å), AT-HG (1.71-1.68 Å), GC-HG (1.82-1.78 Å), and 3/6 ZP (2.01-1.98 Å).

B-factors shown are for the A/B chains of 3/6 ZP rather than protein/DNA.