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BMRB: 16852

2KWG

Solution structure of a fully modified 2'-F/2'-OMe siRNA construct

Authors

Podbevsek, P., Bhat, B., Plavec, J.

Assembly

siRNA construct

Entity

1. ISIS401156 (polymer, Thiol state: not present), 21 monomers, 2276.429 Da
2. ISIS401157 (polymer, Thiol state: not present), 21 monomers, 2379.549 Da

Total weight

4655.978 Da

Max. entity weight

2379.549 Da

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 231 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Ambig. code
1	1	1	FG	H1'	H	6.167	1
2	1	1	FG	H2'	H	5.570	1
3	1	1	FG	H3'	H	4.688	1
4	1	1	FG	H8	H	8.095	1
5	1	2	MG	H1'	H	6.033	1
6	1	2	MG	H8	H	7.362	1
7	1	2	MG	HM'1	H	3.832	2
8	1	2	MG	HM'2	H	3.832	2
9	1	2	MG	HM'3	H	3.832	2
10	1	2	MG	H1	H	12.485	1
11	1	3	FG	H1'	H	6.131	1
12	1	3	FG	H2'	H	5.114	1
13	1	3	FG	H8	H	7.205	1
14	1	3	FG	H1	H	13.086	1
15	1	4	MU	H1'	H	5.719	1
16	1	4	MU	H5	H	5.180	1
17	1	4	MU	H6	H	7.773	1
18	1	4	MU	HM'1	H	3.673	2
19	1	4	MU	HM'2	H	3.673	2
20	1	4	MU	HM'3	H	3.673	2
21	1	4	MU	H3	H	13.308	1
22	1	5	FOL	H1'	H	6.318	1
23	1	5	FOL	H2	H	6.393	1
24	1	5	FOL	H2'	H	5.255	1
25	1	5	FOL	H3'	H	4.825	1
26	1	5	FOL	H8	H	8.009	1
27	1	6	MA	H1'	H	5.982	1
28	1	6	MA	H2	H	7.104	1
29	1	6	MA	H8	H	7.778	1
30	1	6	MA	HM'1	H	3.728	2
31	1	6	MA	HM'2	H	3.728	2
32	1	6	MA	HM'3	H	3.728	2
33	1	7	FOL	H1'	H	6.179	1
34	1	7	FOL	H2	H	7.647	1
35	1	7	FOL	H2'	H	5.026	1
36	1	7	FOL	H8	H	7.665	1
37	1	8	MU	H1'	H	5.668	1
38	1	8	MU	H5	H	5.066	1
39	1	8	MU	H6	H	7.591	1
40	1	8	MU	HM'1	H	3.638	2
41	1	8	MU	HM'2	H	3.638	2
42	1	8	MU	HM'3	H	3.638	2
43	1	8	MU	H3	H	13.100	1
44	1	9	FOL	H1'	H	6.366	1
45	1	9	FOL	H2	H	7.083	1
46	1	9	FOL	H2'	H	5.156	1
47	1	9	FOL	H3'	H	4.798	1
48	1	9	FOL	H8	H	8.058	1
49	1	10	MC	H1'	H	5.553	1
50	1	10	MC	H5	H	5.244	1
51	1	10	MC	H6	H	7.623	1
52	1	10	MC	HM'1	H	3.598	2
53	1	10	MC	HM'2	H	3.598	2
54	1	10	MC	HM'3	H	3.598	2
55	1	11	FOL	H1'	H	6.259	1
56	1	11	FOL	H2	H	7.363	1
57	1	11	FOL	H2'	H	5.161	1
58	1	11	FOL	H3'	H	4.760	1
59	1	11	FOL	H8	H	8.005	1
60	1	12	MU	H1'	H	5.780	1
61	1	12	MU	H5	H	5.069	1
62	1	12	MU	H6	H	7.720	1
63	1	12	MU	HM'1	H	3.673	2
64	1	12	MU	HM'2	H	3.673	2
65	1	12	MU	HM'3	H	3.673	2
66	1	12	MU	H3	H	13.804	1
67	1	13	FU	H1'	H	6.013	1
68	1	13	FU	H2'	H	5.188	1
69	1	13	FU	H5	H	5.535	1
70	1	13	FU	H6	H	7.882	1
71	1	13	FU	H3	H	13.875	1
72	1	14	MC	H1'	H	5.777	1
73	1	14	MC	H5	H	5.692	1
74	1	14	MC	H6	H	7.949	1
75	1	14	MC	HM'1	H	3.671	2
76	1	14	MC	HM'2	H	3.671	2
77	1	14	MC	HM'3	H	3.671	2
78	1	15	FU	H1'	H	5.831	1
79	1	15	FU	H2'	H	5.131	1
80	1	15	FU	H5	H	5.419	1
81	1	15	FU	H6	H	7.833	1
82	1	15	FU	H3	H	14.148	1
83	1	16	MU	H1'	H	5.877	1
84	1	16	MU	H5	H	5.625	1
85	1	16	MU	H6	H	8.077	1
86	1	16	MU	HM'1	H	3.690	2
87	1	16	MU	HM'2	H	3.690	2
88	1	16	MU	HM'3	H	3.690	2
89	1	16	MU	H3	H	13.627	1
90	1	17	FC	H1'	H	5.812	1
91	1	17	FC	H2'	H	5.116	1
92	1	17	FC	H5	H	5.672	1
93	1	17	FC	H6	H	7.747	1
94	1	18	MA	H1'	H	6.082	1
95	1	18	MA	H2	H	7.409	1
96	1	18	MA	H8	H	8.092	1
97	1	18	MA	HM'1	H	3.743	2
98	1	18	MA	HM'2	H	3.743	2
99	1	18	MA	HM'3	H	3.743	2
100	1	19	FU	H1'	H	5.826	1
101	1	19	FU	H2'	H	4.954	1
102	1	19	FU	H5	H	5.096	1
103	1	19	FU	H6	H	7.269	1
104	1	20	MU	H1'	H	5.667	1
105	1	20	MU	H5	H	5.598	1
106	1	20	MU	H6	H	7.617	1
107	1	20	MU	HM'1	H	3.362	2
108	1	20	MU	HM'2	H	3.362	2
109	1	20	MU	HM'3	H	3.362	2
110	1	21	FU	H1'	H	5.856	1
111	1	21	FU	H2'	H	4.984	1
112	1	21	FU	H3'	H	4.288	1
113	1	21	FU	H5	H	5.676	1
114	1	21	FU	H6	H	7.670	1
115	2	1	MA	H1'	H	6.187	1
116	2	1	MA	H2	H	7.902	1
117	2	1	MA	H2'	H	4.791	1
118	2	1	MA	H8	H	8.697	1
119	2	1	MA	HM'1	H	3.803	2
120	2	1	MA	HM'2	H	3.803	2
121	2	1	MA	HM'3	H	3.803	2
122	2	2	FU	H1'	H	5.932	1
123	2	2	FU	H2'	H	5.418	1
124	2	2	FU	H3'	H	4.613	1
125	2	2	FU	H5	H	5.174	1
126	2	2	FU	H6	H	7.562	1
127	2	3	MG	H1'	H	6.007	1
128	2	3	MG	H8	H	7.638	1
129	2	3	MG	HM'1	H	3.808	2
130	2	3	MG	HM'2	H	3.808	2
131	2	3	MG	HM'3	H	3.808	2
132	2	3	MG	H1	H	11.456	1
133	2	4	FOL	H1'	H	6.149	1
134	2	4	FOL	H2	H	7.038	1
135	2	4	FOL	H2'	H	5.217	1
136	2	4	FOL	H3'	H	4.742	1
137	2	4	FOL	H8	H	7.641	1
138	2	5	MA	H1'	H	6.075	1
139	2	5	MA	H2	H	7.391	1
140	2	5	MA	H8	H	7.663	1
141	2	5	MA	HM'1	H	3.752	2
142	2	5	MA	HM'2	H	3.752	2
143	2	5	MA	HM'3	H	3.752	2
144	2	6	FG	H1'	H	5.877	1
145	2	6	FG	H2'	H	5.124	1
146	2	6	FG	H3'	H	4.516	1
147	2	6	FG	H8	H	6.963	1
148	2	6	FG	H1	H	12.446	1
149	2	7	MA	H1'	H	6.027	1
150	2	7	MA	H2	H	7.223	1
151	2	7	MA	H8	H	7.690	1
152	2	7	MA	HM'1	H	3.770	2
153	2	7	MA	HM'2	H	3.770	2
154	2	7	MA	HM'3	H	3.770	2
155	2	8	FOL	H1'	H	6.220	1
156	2	8	FOL	H2	H	7.722	1
157	2	8	FOL	H2'	H	5.120	1
158	2	8	FOL	H8	H	7.617	1
159	2	9	MU	H1'	H	5.694	1
160	2	9	MU	H5	H	5.025	1
161	2	9	MU	H6	H	7.531	1
162	2	9	MU	HM'1	H	3.678	2
163	2	9	MU	HM'2	H	3.678	2
164	2	9	MU	HM'3	H	3.678	2
165	2	9	MU	H3	H	13.333	1
166	2	10	FG	H1'	H	6.197	1
167	2	10	FG	H2'	H	5.096	1
168	2	10	FG	H8	H	7.627	1
169	2	10	FG	H1	H	12.478	1
170	2	11	MU	H1'	H	5.670	1
171	2	11	MU	H5	H	5.235	1
172	2	11	MU	H6	H	7.803	1
173	2	11	MU	HM'1	H	3.654	2
174	2	11	MU	HM'2	H	3.654	2
175	2	11	MU	HM'3	H	3.654	2
176	2	11	MU	H3	H	13.246	1
177	2	12	FOL	H1'	H	6.395	1
178	2	12	FOL	H2	H	7.051	1
179	2	12	FOL	H2'	H	5.181	1
180	2	12	FOL	H3'	H	4.755	1
181	2	12	FOL	H8	H	8.095	1
182	2	13	MU	H1'	H	5.710	1
183	2	13	MU	H5	H	5.077	1
184	2	13	MU	H6	H	7.693	1
185	2	13	MU	HM'1	H	3.644	2
186	2	13	MU	HM'2	H	3.644	2
187	2	13	MU	HM'3	H	3.644	2
188	2	13	MU	H3	H	13.733	1
189	2	14	FU	H1'	H	6.008	1
190	2	14	FU	H2'	H	5.101	1
191	2	14	FU	H5	H	5.557	1
192	2	14	FU	H6	H	7.880	1
193	2	14	FU	H3	H	13.930	1
194	2	15	MU	H1'	H	5.848	1
195	2	15	MU	H5	H	5.672	1
196	2	15	MU	H6	H	8.078	1
197	2	15	MU	HM'1	H	3.663	2
198	2	15	MU	HM'2	H	3.663	2
199	2	15	MU	HM'3	H	3.663	2
200	2	15	MU	H3	H	12.889	1
201	2	16	FOL	H1'	H	6.347	1
202	2	16	FOL	H2	H	7.098	1
203	2	16	FOL	H2'	H	5.143	1
204	2	16	FOL	H3'	H	4.852	1
205	2	16	FOL	H8	H	8.196	1
206	2	17	MC	H1'	H	5.612	1
207	2	17	MC	H5	H	5.243	1
208	2	17	MC	H6	H	7.650	1
209	2	17	MC	HM'1	H	3.579	2
210	2	17	MC	HM'2	H	3.579	2
211	2	17	MC	HM'3	H	3.579	2
212	2	18	FC	H1'	H	5.798	1
213	2	18	FC	H2'	H	5.056	1
214	2	18	FC	H5	H	5.415	1
215	2	18	FC	H6	H	7.649	1
216	2	19	MC	H1'	H	5.720	1
217	2	19	MC	H5	H	5.446	1
218	2	19	MC	H6	H	7.592	1
219	2	19	MC	HM'1	H	3.639	2
220	2	19	MC	HM'2	H	3.639	2
221	2	19	MC	HM'3	H	3.639	2
222	2	20	FU	H1'	H	5.822	1
223	2	20	FU	H2'	H	4.918	1
224	2	20	FU	H5	H	5.562	1
225	2	20	FU	H6	H	7.590	1
226	2	21	MU	H1'	H	5.889	1
227	2	21	MU	H5	H	5.754	1
228	2	21	MU	H6	H	7.745	1
229	2	21	MU	HM'1	H	3.397	2
230	2	21	MU	HM'2	H	3.397	2
231	2	21	MU	HM'3	H	3.397	2

Release date

2010-04-08

Citation

Solution-state structure of a fully alternately 2'-F/2'-OMe modified 42-nt dimeric siRNA construct
Podbevsek, P., Allerson, C.R., Bhat, B., Plavec, J.
Nucleic Acids Res. (2010), 38, 7298-7307, PubMed 20624819 , DOI 10.1093/nar/gkq621 , Abstract

Experiments performed 7 experiments Detail

1 2D DQF-COSY

Instrument

Varian Uniform NMR System - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	ISIS401156	natural abundance	2 mM
2	ISIS401157	natural abundance	2 mM
3	D2O	natural abundance	100 %
4	NaCl	natural abundance	20 mM
5	sodium phosphate	natural abundance	20 mM

2 2D 1H-1H NOESY

Instrument

Varian Uniform NMR System - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	ISIS401156	natural abundance	2 mM
2	ISIS401157	natural abundance	2 mM
3	D2O	natural abundance	100 %
4	NaCl	natural abundance	20 mM
5	sodium phosphate	natural abundance	20 mM

3 2D 1H-1H NOESY

Instrument

Varian Uniform NMR System - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
6	ISIS401156	natural abundance	2 mM
7	ISIS401157	natural abundance	2 mM
8	H2O	natural abundance	100 %
9	NaCl	natural abundance	20 mM
10	sodium phosphate	natural abundance	20 mM

4 2D 1H-1H NOESY

Instrument

Varian Uniform NMR System - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 278 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	ISIS401156	natural abundance	2 mM
2	ISIS401157	natural abundance	2 mM
3	D2O	natural abundance	100 %
4	NaCl	natural abundance	20 mM
5	sodium phosphate	natural abundance	20 mM

5 2D 1H-1H NOESY

Instrument

Varian Uniform NMR System - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 278 K, pH 6.8

#	Name	Isotope labeling	Concentration
6	ISIS401156	natural abundance	2 mM
7	ISIS401157	natural abundance	2 mM
8	H2O	natural abundance	100 %
9	NaCl	natural abundance	20 mM
10	sodium phosphate	natural abundance	20 mM

6 2D HP-COSY

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	ISIS401156	natural abundance	2 mM
2	ISIS401157	natural abundance	2 mM
3	D2O	natural abundance	100 %
4	NaCl	natural abundance	20 mM
5	sodium phosphate	natural abundance	20 mM

7 2D 1H-1H NOESY

Instrument

Varian Uniform NMR System - 800 MHz

Sample

State anisotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	ISIS401156	natural abundance	2 mM
2	ISIS401157	natural abundance	2 mM
3	D2O	natural abundance	100 %
4	NaCl	natural abundance	20 mM
5	sodium phosphate	natural abundance	20 mM

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_16852_2kwg.nef
Input source #2: Coordindates	2kwg.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:2:OMG:O3'	1:3:GF2:P	unknown	unknown	n/a
1:4:OMU:O3'	1:5:AF2:P	unknown	unknown	n/a
1:6:A2M:O3'	1:7:AF2:P	unknown	unknown	n/a
1:8:OMU:O3'	1:9:AF2:P	unknown	unknown	n/a
1:10:OMC:O3'	1:11:AF2:P	unknown	unknown	n/a
1:12:OMU:O3'	1:13:UFT:P	unknown	unknown	n/a
1:13:UFT:O3'	1:14:OMC:P	unknown	unknown	n/a
1:14:OMC:O3'	1:15:UFT:P	unknown	unknown	n/a
1:15:UFT:O3'	1:16:OMU:P	unknown	unknown	n/a
1:16:OMU:O3'	1:17:CFZ:P	unknown	unknown	n/a
1:17:CFZ:O3'	1:18:A2M:P	unknown	unknown	n/a
1:18:A2M:O3'	1:19:UFT:P	unknown	unknown	n/a
1:19:UFT:O3'	1:20:OMU:P	unknown	unknown	n/a
1:20:OMU:O3'	1:21:UFT:P	unknown	unknown	n/a
2:1:A2M:O3'	2:2:UFT:P	unknown	unknown	n/a
2:2:UFT:O3'	2:3:OMG:P	unknown	unknown	n/a
2:3:OMG:O3'	2:4:AF2:P	unknown	unknown	n/a
2:5:A2M:O3'	2:6:GF2:P	unknown	unknown	n/a
2:7:A2M:O3'	2:8:AF2:P	unknown	unknown	n/a
2:9:OMU:O3'	2:10:GF2:P	unknown	unknown	n/a
2:11:OMU:O3'	2:12:AF2:P	unknown	unknown	n/a
2:13:OMU:O3'	2:14:UFT:P	unknown	unknown	n/a
2:14:UFT:O3'	2:15:OMU:P	unknown	unknown	n/a
2:15:OMU:O3'	2:16:AF2:P	unknown	unknown	n/a
2:17:OMC:O3'	2:18:CFZ:P	unknown	unknown	n/a
2:18:CFZ:O3'	2:19:OMC:P	unknown	unknown	n/a
2:19:OMC:O3'	2:20:UFT:P	unknown	unknown	n/a
2:20:UFT:O3'	2:21:OMU:P	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	1	GF2	2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	2	OMG	O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	3	GF2	2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	4	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	5	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	6	A2M	2'-O-methyladenosine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	7	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	8	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	9	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	10	OMC	O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	11	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	12	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	13	UFT	2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	14	OMC	O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	15	UFT	2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	16	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	17	CFZ	2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	18	A2M	2'-O-methyladenosine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	19	UFT	2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
A	20	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	21	UFT	2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)	Assigned chemical shifts, Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	22	A2M	2'-O-methyladenosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, Coordinates
B	23	UFT	2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	24	OMG	O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE	Distance restraints, Torsion angle restraints, Coordinates
B	25	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	26	A2M	2'-O-methyladenosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, Coordinates
B	27	GF2	2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	28	A2M	2'-O-methyladenosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, Coordinates
B	29	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	30	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Distance restraints, Torsion angle restraints, Coordinates
B	31	GF2	2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	32	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Distance restraints, Torsion angle restraints, Coordinates
B	33	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	34	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Distance restraints, Torsion angle restraints, Coordinates
B	35	UFT	2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	36	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Distance restraints, Torsion angle restraints, Coordinates
B	37	AF2	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	38	OMC	O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE	Distance restraints, Torsion angle restraints, Coordinates
B	39	CFZ	2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	40	OMC	O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE	Distance restraints, Torsion angle restraints, Coordinates
B	41	UFT	2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)	Distance restraints, Torsion angle restraints, RDC restraints, Coordinates
B	42	OMU	O2'-METHYLURIDINE 5'-MONOPHOSPHATE	Distance restraints, Torsion angle restraints, Coordinates

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20-
XXXXXXXXXXXXXXXXXXXXX
|||||||||||||||||||||
XXXXXXXXXXXXXXXXXXXXX

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

-------30--------40--
XXXXXXXXXXXXXXXXXXXXX
|||||||||||||||||||||
XXXXXXXXXXXXXXXXXXXXX
--------10--------20-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	21	0	0	100.0
B	B	21	0	0	100.0

Content subtype: combined_16852_2kwg.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	28		No information
1	Assigned chemical shifts	Shifts	Warning	231		100.0 (chain: A, length: 21)
1	Distance restraints	AMBER_distance_constraints_5	OK	311 (1)	noe	100.0 (chain: A, length: 21), 100.0 (chain: B, length: 21)
2	Distance restraints	AMBER_distance_constraints_6	OK	40 (1)	hbond	81.0 (chain: A, length: 21), 81.0 (chain: B, length: 21)
1	Dihedral angle restraints	AMBER_dihedral_3	OK	216 (216)	.	100.0 (chain: A, length: 21), 100.0 (chain: B, length: 21)
1	RDC restraints	AMBER_dipolar_coupling_4	Warning	42 (42)	.	52.4 (chain: A, length: 21), 47.6 (chain: B, length: 21)

Assigned chemical shifts

Saveframe: Shifts
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 231
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts

Comp_index_ID	Comp_ID
1	GF2
2	OMG
3	GF2
4	OMU
5	AF2
6	A2M
7	AF2
8	OMU
9	AF2
10	OMC
11	AF2
12	OMU
13	UFT
14	OMC
15	UFT
16	OMU
17	CFZ
18	A2M
19	UFT
20	OMU
21	UFT

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: AMBER_distance_constraints_5
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 21, Sequence coverage: 100.0%
- Total number of restraints: 311
- Weight of restraints: 1.0 (311)
- Potential type of restraints: square-well-parabolic (311)
- Range of distance target values: 2.95, 5.91 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: AMBER_distance_constraints_6
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 81.0%
    - Entity_assembly_ID: B, Chain length: 21, Sequence coverage: 81.0%
  - Total number of restraints: 40
  - Weight of restraints: 1.0 (40)
  - Potential type of restraints: square-well-parabolic (40)
  - Range of distance target values: 2.1, 2.1 (Å)
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: AMBER_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 21, Sequence coverage: 100.0%
- Total number of restraints: 216
- Total number of restraints per polymer type: 216
- Weight of restraints: 1.0 (216)
- Potential type of restraints: square-well-parabolic (216)
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

RDC restraints

Saveframe: AMBER_dipolar_coupling_4
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 52.4%
  - Entity_assembly_ID: B, Chain length: 21, Sequence coverage: 47.6%
- Total number of restraints: 42
- Potential type of restraints: square-well-parabolic (42)
- Range of observed RDC values: -3.41, 5.24 (Hz)
- Histogram of observed RDC values
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords 2'-F, 2'-OMe, RNA

Comp_index_ID	Comp_ID
1	GF2
2	OMG
3	GF2
4	OMU
5	AF2
6	A2M
7	AF2
8	OMU
9	AF2
10	OMC
11	AF2
12	OMU
13	UFT
14	OMC
15	UFT
16	OMU
17	CFZ
18	A2M
19	UFT
20	OMU
21	UFT

Comp_index_ID	Comp_ID
1	GF2
2	OMG
3	GF2
4	OMU
5	AF2
6	A2M
7	AF2
8	OMU
9	AF2
10	OMC
11	AF2
12	OMU
13	UFT
14	OMC
15	UFT
16	OMU
17	CFZ
18	A2M
19	UFT
20	OMU
21	UFT

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BMRB: 16852

Experiments performed 7 experiments Detail

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NMR combined restraints 6 contents Detail

Comp_index_ID	Comp_ID
1	GF2
2	OMG
3	GF2
4	OMU
5	AF2
6	A2M
7	AF2
8	OMU
9	AF2
10	OMC
11	AF2
12	OMU
13	UFT
14	OMC
15	UFT
16	OMU
17	CFZ
18	A2M
19	UFT
20	OMU
21	UFT