BMRB: 25669

Solution structure of a self complementary Xylonucleic Acid duplex

Authors

Maiti, M., Maiti, M., Lescrinier, E., Herdewijn, P.

Assembly

self complementary Xylonucleic Acid duplex

Entity

1. self complementary Xylonucleic Acid duplex (polymer, Thiol state: not present), 8 monomers, 2589.533 × 2 Da

Total weight

5179.066 Da

Max. entity weight

2589.533 Da

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 74, ¹³C: 72, ³¹P: 7 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	8XG	C1'	C	92.397	0.3	1
2	1	1	8XG	C2'	C	79.271	0.3	1
3	1	1	8XG	C3'	C	79.855	0.3	1
4	1	1	8XG	C4	C	152.073	0.3	1
5	1	1	8XG	C4'	C	85.605	0.3	1
6	1	1	8XG	C5	C	117.46	0.3	1
7	1	1	8XG	C5'	C	60.987	0.3	1
8	1	1	8XG	C8	C	138.2	0.3	1
9	1	1	8XG	H1	H	13.368	0.02	1
10	1	1	8XG	H1'	H	6.023	0.02	1
11	1	1	8XG	H2'	H	4.623	0.02	1
12	1	1	8XG	H3'	H	4.69	0.02	1
13	1	1	8XG	H4'	H	4.685	0.02	1
14	1	1	8XG	H5'	H	4.12	0.02	1
15	1	1	8XG	H5''	H	4.114	0.02	1
16	1	1	8XG	H8	H	7.944	0.02	1
17	1	2	8XU	C1'	C	93.449	0.3	1
18	1	2	8XU	C2	C	152.146	0.3	1
19	1	2	8XU	C2'	C	78.612	0.3	1
20	1	2	8XU	C3'	C	79.161	0.3	1
21	1	2	8XU	C4	C	169.208	0.3	1
22	1	2	8XU	C4'	C	83.537	0.3	1
23	1	2	8XU	C5	C	102.116	0.3	1
24	1	2	8XU	C5'	C	62.107	0.3	1
25	1	2	8XU	C6	C	142.774	0.3	1
26	1	2	8XU	H1'	H	5.825	0.02	1
27	1	2	8XU	H2'	H	4.654	0.02	1
28	1	2	8XU	H3	H	14.011	0.02	1
29	1	2	8XU	H3'	H	4.539	0.02	1
30	1	2	8XU	H4'	H	4.332	0.02	1
31	1	2	8XU	H5	H	5.866	0.02	1
32	1	2	8XU	H5'	H	4.021	0.02	1
33	1	2	8XU	H5''	H	2.94	0.02	1
34	1	2	8XU	H6	H	7.523	0.02	1
35	1	2	8XU	P	P	-0.705	0.03	1
36	1	3	8XG	C1'	C	92.51	0.3	1
37	1	3	8XG	C2'	C	79.182	0.3	1
38	1	3	8XG	C3'	C	79.385	0.3	1
39	1	3	8XG	C4	C	150.645	0.3	1
40	1	3	8XG	C4'	C	85.246	0.3	1
41	1	3	8XG	C5	C	116.961	0.3	1
42	1	3	8XG	C5'	C	64.378	0.3	1
43	1	3	8XG	C8	C	137.351	0.3	1
44	1	3	8XG	H1	H	13.128	0.02	1
45	1	3	8XG	H1'	H	5.713	0.02	1
46	1	3	8XG	H2'	H	4.277	0.02	1
47	1	3	8XG	H21	H	8.802	0.02	1
48	1	3	8XG	H22	H	8.812	0.02	1
49	1	3	8XG	H3'	H	4.583	0.02	1
50	1	3	8XG	H4'	H	4.621	0.02	1
51	1	3	8XG	H5'	H	4.269	0.02	1
52	1	3	8XG	H5''	H	4.01	0.02	1
53	1	3	8XG	H8	H	7.623	0.02	1
54	1	3	8XG	P	P	0.23	0.03	1
55	1	4	8XU	C1'	C	93.336	0.3	1
56	1	4	8XU	C2	C	151.887	0.3	1
57	1	4	8XU	C2'	C	79.258	0.3	1
58	1	4	8XU	C3'	C	78.562	0.3	1
59	1	4	8XU	C4	C	169.24	0.3	1
60	1	4	8XU	C4'	C	83.073	0.3	1
61	1	4	8XU	C5	C	101.921	0.3	1
62	1	4	8XU	C5'	C	60.763	0.3	1
63	1	4	8XU	C6	C	142.602	0.3	1
64	1	4	8XU	H1'	H	5.568	0.02	1
65	1	4	8XU	H2'	H	4.633	0.02	1
66	1	4	8XU	H3	H	14.163	0.02	1
67	1	4	8XU	H3'	H	4.442	0.02	1
68	1	4	8XU	H4'	H	4.136	0.02	1
69	1	4	8XU	H5	H	5.795	0.02	1
70	1	4	8XU	H5'	H	3.763	0.02	1
71	1	4	8XU	H5''	H	2.276	0.02	1
72	1	4	8XU	H6	H	7.277	0.02	1
73	1	4	8XU	P	P	-1.332	0.03	1
74	1	5	8XA	C1'	C	92.753	0.3	1
75	1	5	8XA	C2	C	151.619	0.3	1
76	1	5	8XA	C2'	C	79.179	0.3	1
77	1	5	8XA	C3'	C	79.624	0.3	1
78	1	5	8XA	C4	C	147.55	0.3	1
79	1	5	8XA	C4'	C	85.26	0.3	1
80	1	5	8XA	C5	C	119.665	0.3	1
81	1	5	8XA	C5'	C	64.415	0.3	1
82	1	5	8XA	C6	C	156.247	0.3	1
83	1	5	8XA	C8	C	139.987	0.3	1
84	1	5	8XA	H1'	H	5.953	0.02	1
85	1	5	8XA	H2	H	7.953	0.02	1
86	1	5	8XA	H2'	H	4.358	0.02	1
87	1	5	8XA	H3'	H	4.591	0.02	1
88	1	5	8XA	H4'	H	4.668	0.02	1
89	1	5	8XA	H5'	H	4.249	0.02	1
90	1	5	8XA	H5''	H	4.025	0.02	1
91	1	5	8XA	H61	H	7.684	0.02	1
92	1	5	8XA	H62	H	6.71	0.02	1
93	1	5	8XA	H8	H	7.972	0.02	1
94	1	5	8XA	P	P	0.497	0.03	1
95	1	6	8XC	C1'	C	93.449	0.3	1
96	1	6	8XC	C2	C	158.232	0.3	1
97	1	6	8XC	C2'	C	78.921	0.3	1
98	1	6	8XC	C3'	C	78.562	0.3	1
99	1	6	8XC	C4	C	167.597	0.3	1
100	1	6	8XC	C4'	C	82.721	0.3	1
101	1	6	8XC	C5	C	96.106	0.3	1
102	1	6	8XC	C5'	C	61.212	0.3	1
103	1	6	8XC	C6	C	142.248	0.3	1
104	1	6	8XC	H1'	H	5.224	0.02	1
105	1	6	8XC	H2'	H	4.466	0.02	1
106	1	6	8XC	H3'	H	4.323	0.02	1
107	1	6	8XC	H4'	H	3.907	0.02	1
108	1	6	8XC	H41	H	8.302	0.02	1
109	1	6	8XC	H42	H	7.103	0.02	1
110	1	6	8XC	H5	H	5.881	0.02	1
111	1	6	8XC	H5'	H	3.65	0.02	1
112	1	6	8XC	H5''	H	2.135	0.02	1
113	1	6	8XC	H6	H	7.107	0.02	1
114	1	6	8XC	P	P	-1.094	0.03	1
115	1	7	8XA	C1'	C	92.874	0.3	1
116	1	7	8XA	C2	C	151.779	0.3	1
117	1	7	8XA	C2'	C	79.181	0.3	1
118	1	7	8XA	C3'	C	79.621	0.3	1
119	1	7	8XA	C4	C	147.899	0.3	1
120	1	7	8XA	C4'	C	84.78	0.3	1
121	1	7	8XA	C5	C	119.761	0.3	1
122	1	7	8XA	C5'	C	64.032	0.3	1
123	1	7	8XA	C6	C	156.477	0.3	1
124	1	7	8XA	C8	C	140.217	0.3	1
125	1	7	8XA	H1'	H	6.12	0.02	1
126	1	7	8XA	H2	H	8.079	0.02	1
127	1	7	8XA	H2'	H	4.581	0.02	1
128	1	7	8XA	H3'	H	4.559	0.02	1
129	1	7	8XA	H4'	H	4.587	0.02	1
130	1	7	8XA	H5'	H	4.191	0.02	1
131	1	7	8XA	H5''	H	3.807	0.02	1
132	1	7	8XA	H8	H	7.924	0.02	1
133	1	7	8XA	P	P	0.039	0.03	1
134	1	8	8XC	C1'	C	93.798	0.3	1
135	1	8	8XC	C2	C	158.64	0.3	1
136	1	8	8XC	C2'	C	80.759	0.3	1
137	1	8	8XC	C3'	C	77.043	0.3	1
138	1	8	8XC	C4	C	167.871	0.3	1
139	1	8	8XC	C4'	C	84.213	0.3	1
140	1	8	8XC	C5	C	96.139	0.3	1
141	1	8	8XC	C5'	C	63.561	0.3	1
142	1	8	8XC	C6	C	142.575	0.3	1
143	1	8	8XC	H1'	H	5.239	0.02	1
144	1	8	8XC	H2'	H	4.273	0.02	1
145	1	8	8XC	H3'	H	4.193	0.02	1
146	1	8	8XC	H4'	H	4.087	0.02	1
147	1	8	8XC	H41	H	8.15	0.02	1
148	1	8	8XC	H42	H	7.035	0.02	1
149	1	8	8XC	H5	H	5.776	0.02	1
150	1	8	8XC	H5'	H	3.86	0.02	1
151	1	8	8XC	H5''	H	2.904	0.02	1
152	1	8	8XC	H6	H	7.069	0.02	1
153	1	8	8XC	P	P	-0.317	0.03	1

Release date

2015-07-20

Citation

Xylonucleic acid: synthesis, structure, and orthogonal pairing properties
Maiti, M., Maiti, M., Knies, C., Dumbre, S., Lescrinier, E., Rosemeyer, H., Ceulemans, A., Herdewijn, P.
Nucleic Acids Res. (2015), 43, 7189-7200, PubMed 26175047 , DOI 10.1093/nar/gkv719 , Abstract

Experiments performed 9 experiments Detail

NMR combined restraints 2 contents Detail