. 2001 Mar 1;29(5):1208–1215. doi: 10.1093/nar/29.5.1208

Table 1. Data collection and refinement statistics of A-DNA decamers GCGTATACGC in space group P2₁2₁2₁.

Compound Salt form		Ba-AOE	Cs-MEP high	Cs-TOE medium	Rb-FET high	Rb-TOE medium	K-MEP high	K-TOE medium	Na-TOE medium	Na-FET medium	Z-DNA
Unit cell	a, Å	24.99	24.82	24.87	24.82	25.16	24.65	25.13	25.13	24.96	18.32
	b, Å	44.57	44.33	44.68	45.26	44.83	44.61	44.53	44.53	43.57	30.68
	c, Å	45.12	44.82	44.69	43.97	44.82	44.16	45.13	45.13	45.40	42.49
B factor^a (Å²)	DNA	21	8	13	12	16	25	15	15	19	6
	Site 1	–	10	15	15	25	30	33	–	–	–
	Site 2	35 (Ba)	25	35	30	40	35	32	21	50 (Mg)	–
	Site 3	–	60	65	69	70	35	34	25	33	–
High resolution X-ray data^b	λ, Å	1.5418	0.8151	0.9500	0.9500	0.9500		0.8151	0.8151	0.8151	0.6630
	D, Å	1.70	1.06	1.05	1.05	1.30		1.30	1.30	1.45	0.60
	N ref	6913	22 132	19 840	22 802	12 230		12 024	12 024	8695	57 623
	%	97.5	97.2	95.1	99.8	99.5		98.9	98.9	99.7	96.0
	R_merge	0.068	0.057	0.041	0.046	0.044		0.041	0.041	0.058	0.062
	R_work/free	19.0/21.2	15.0/16.9	16.1/17.8	15.4/17.0	16.5/19.0	20.2/24.6^c	16.1/17.9	16.1/18.1	15.9/19	16.0/18.5
Anomalous X-ray data^d	λ, Å	1.5418	1.6531	1.7970	0.8151	0.8151	1.6513
	D, Å	2.50	2.0	2.0	1.50	1.50	2.0
	%	97.5	99.3	98.7	98.8	99.1	98.4
	R_merge	0.065	0.082	0.079	0.059	0.044	0.092
	ΔF/F	0.0469	0.0784	0.0384	0.0620	0.021	0.019
	PP	1.20	1.68	1.35	2.66	–	–
	FOM	0.33	0.41	0.35	0.51	–	–

^aRefinement with ion occupancy equal to 1.

^bR factor = Σ_hkl|F(hkl)_o – F(hkl)_c|/Σ_hklF(hkl)_o. R_merge = Σ_hklΣ_i|I(hkl)_i – <I(hkl)>|/Σ_hklΣ_i<I(hkl)_i>. λ, D, the wavelength and resolution of the X-ray data; N ref, %, the number of unique reflections and completeness.

^cR factors based on 2.0 Å anomalous data.

^dΔF/F =Σ_hkl<|F(+)| – |F(–)|>/<1/2(|F(+)| + |F(–)|>. PP, FOM, phasing power and figure of merit.

Table 1. Data collection and refinement statistics of A-DNA decamers GCGTATACGC in space group P212121.

Table 1. Data collection and refinement statistics of A-DNA decamers GCGTATACGC in space group P2₁2₁2₁.