. 2015 Jan 29;54(5):1294–1305. doi: 10.1021/bi501534x

Table 1. Crystal Data, Data Collection, and Refinement Statistics for the DDD^hm, DDD^f, and DDD^ca Duplexes.

parameter	DDD^hm	DDD^f	DDD^ca
Crystal Data
space group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
Unit Cell
a (Å)	25.61	25.09	24.25
b (Å)	41.34	41.47	41.34
c (Å)	64.32	65.69	66.41
Data Collection
resolution range (Å)	40–1.02	35–1.90	26–1.95
no. of unique reflections	37 637	5801	5113
completeness (%)	99.6	99.3	99.5
in the outer shell (%)	98.5	100	97.5
R_merge^a	0.044	0.064	0.045
in the outer shell	0.979	0.738	0.619
I/σ(I)	52	60	16
in the outer shell	1.7	3.3	2.8
Structure Refinement
resolution range (Å)	40–1.02	35–1.90	26–1.95
R_work	0.156	0.226	0.221
R_free	0.178	0.245	0.267
RMS Deviation
bond lengths (Å)	0.014	0.011	0.009
angle distances (deg)	2.4	1.3	2.2
no. of ions	1 Mg²⁺
no. of ligands	3
no. of water molecules	178	17	13

R_merge = ∑_hkl ∑_i|Ii – ⟨I⟩|/∑_hkl ∑_I|⟨I⟩|, where Ii is the intensity for the ith measurement of an equivalent reflection with indices h, k, and l.

Table 1. Crystal Data, Data Collection, and Refinement Statistics for the DDDhm, DDDf, and DDDca Duplexes.