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Found 1 Document (2.061 seconds)

BMRB: 17569

2LBM

Solution structure of the ADD domain of ATRX complexed with histone tail H3 1-15 K9me3

Authors

Eustermann, S., Yang, J., Neuhaus, D.

Assembly

Entity

1. ATRX ADD domain (polymer, Thiol state: free and other bound), 142 monomers, 16254.43 Da Detail

GAMADKRGDG LHGIVSCTAC GQQVNHFQKD SIYRHPSLQV LICKNCFKYY MSDDISRDSD GMDEQCRWCA EGGNLICCDF CHNAFCKKCI LRNLGRKELS TIMDENNQWY CYICHPEPLL DLVTACNSVF ENLEQLLQQN KK

2. H3 tail 1-15 K9me3 (polymer, Thiol state: not present), 15 monomers, 1603.844 Da Detail

ARTKQTARXS TGGKA

3. ZN (non-polymer), 65.409 × 3 Da

Total weight

18054.5 Da

Max. entity weight

16254.43 Da

Entity Connection

na 12 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:CYS66:SG	3:ZN1:ZN
2	na	sing	1:CYS89:SG	3:ZN1:ZN
3	na	sing	1:CYS86:SG	3:ZN1:ZN
4	na	sing	1:CYS69:SG	3:ZN1:ZN
5	na	sing	1:CYS17:SG	3:ZN1:ZN
6	na	sing	1:CYS81:SG	3:ZN1:ZN
7	na	sing	1:CYS111:SG	3:ZN1:ZN
8	na	sing	1:CYS46:SG	3:ZN1:ZN
9	na	sing	1:CYS20:SG	3:ZN1:ZN
10	na	sing	1:CYS78:SG	3:ZN1:ZN
11	na	sing	1:CYS43:SG	3:ZN1:ZN
12	na	sing	1:CYS114:SG	3:ZN1:ZN

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.9 %, Completeness: 76.2 %, Completeness (bb): 75.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	76.2 % (1369 of 1796)	85.1 % (800 of 940)	61.5 % (419 of 681)	85.7 % (150 of 175)
Backbone	75.8 % (705 of 930)	91.9 % (294 of 320)	60.4 % (276 of 457)	88.2 % (135 of 153)
Sidechain	77.7 % (786 of 1011)	81.6 % (506 of 620)	71.8 % (265 of 369)	68.2 % (15 of 22)
Aromatic	100.0 % (134 of 134)	100.0 % (67 of 67)	100.0 % (65 of 65)	100.0 % (2 of 2)
Methyl	94.0 % (126 of 134)	97.0 % (65 of 67)	91.0 % (61 of 67)

1. ATRX ADD domain

GAMADKRGDG LHGIVSCTAC GQQVNHFQKD SIYRHPSLQV LICKNCFKYY MSDDISRDSD GMDEQCRWCA EGGNLICCDF CHNAFCKKCI LRNLGRKELS TIMDENNQWY CYICHPEPLL DLVTACNSVF ENLEQLLQQN KK

2. H3 tail 1-15 K9me3

ARTKQTARXS TGGKA

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
9	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
10	H3 tail 1-15 K9me3	natural abundance	200 uM
11	TRIS	[U-99% 2H]	50 mM
12	sodium chloride	natural abundance	200 mM
13	zinc sulfate	natural abundance	150 uM
14	DTT	[U-99% 2H]	1 mM
15	D2O	natural abundance	100 %

Protein Blocks Logo

Calculated from 25 models in PDB: 2LBM, Strand ID: A, C Detail

Release date

2011-06-15

Citation

Combinatorial readout of histone H3 modifications specifies localization of ATRX to heterochromatin
Eustermann, S., Yang, J., Law, M.J., Amos, R., Chapman, L.M., Jelinska, C., Garrick, D., Clynes, D., Gibbons, R.J., Rhodes, D., Higgs, D.R., Neuhaus, D.
Nat. Struct. Mol. Biol. (2011), 18, 777-782, PubMed 21666677 , DOI 10.1038/nsmb.2070 , Abstract

Entries sharing articles Swiss-Prot: 2 entries Detail

  Swiss-Prot: Q61687 released on 1999-07-15
    Title ATRX_MOUSE Entity Transcriptional regulator ATRX
  Swiss-Prot: P46100 released on 1995-11-01
    Title ATRX_HUMAN Entity Transcriptional regulator ATRX

Related entities 1. ATRX ADD domain, : 14 entities Detail

Related entities 2. H3 tail 1-15 K9me3, : 109 : 17 entities Detail

Interaction partners 1. ATRX ADD domain, : 33 interactors Detail

More details for 33 interactors identified by 16 citations

Interaction partners 2. H3 tail 1-15 K9me3, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 20 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

3 2D 1H-13C HSQC aliphatic (constant-time)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

4 2D 1H-13C HSQC aromatic (constant-time)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

5 2D 1H-1H NOESY (13C-H rejected in F1 and F2)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
9	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
10	H3 tail 1-15 K9me3	natural abundance	200 uM
11	TRIS	[U-99% 2H]	50 mM
12	sodium chloride	natural abundance	200 mM
13	zinc sulfate	natural abundance	150 uM
14	DTT	[U-99% 2H]	1 mM
15	D2O	natural abundance	100 %

6 3D HNCA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

7 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

8 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

9 3D H[C]CH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

10 3D [H]CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

12 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

13 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

14 2D 1H-1H TOCSY (13C-H rejected in F1 and F2)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
9	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
10	H3 tail 1-15 K9me3	natural abundance	200 uM
11	TRIS	[U-99% 2H]	50 mM
12	sodium chloride	natural abundance	200 mM
13	zinc sulfate	natural abundance	150 uM
14	DTT	[U-99% 2H]	1 mM
15	D2O	natural abundance	100 %

15 2D 1H-1H NOESY (15N-H rejected in F2)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

16 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
9	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
10	H3 tail 1-15 K9me3	natural abundance	200 uM
11	TRIS	[U-99% 2H]	50 mM
12	sodium chloride	natural abundance	200 mM
13	zinc sulfate	natural abundance	150 uM
14	DTT	[U-99% 2H]	1 mM
15	D2O	natural abundance	100 %

17 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
9	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
10	H3 tail 1-15 K9me3	natural abundance	200 uM
11	TRIS	[U-99% 2H]	50 mM
12	sodium chloride	natural abundance	200 mM
13	zinc sulfate	natural abundance	150 uM
14	DTT	[U-99% 2H]	1 mM
15	D2O	natural abundance	100 %

18 3D 1H-13C NOESY aliphatic (rejected 13C-H in F1, 12C-H in F3)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
9	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
10	H3 tail 1-15 K9me3	natural abundance	200 uM
11	TRIS	[U-99% 2H]	50 mM
12	sodium chloride	natural abundance	200 mM
13	zinc sulfate	natural abundance	150 uM
14	DTT	[U-99% 2H]	1 mM
15	D2O	natural abundance	100 %

19 2D 1H-1H NOESY (13C-H rejected F1, 12C-H rejected F2)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
9	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
10	H3 tail 1-15 K9me3	natural abundance	200 uM
11	TRIS	[U-99% 2H]	50 mM
12	sodium chloride	natural abundance	200 mM
13	zinc sulfate	natural abundance	150 uM
14	DTT	[U-99% 2H]	1 mM
15	D2O	natural abundance	100 %

20 2D 1H-1H NOESY (13C-H and 15N-H rejected in F1 and F2)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	ATRX ADD domain	[U-98% 13C; U-98% 15N]	200 uM
2	H3 tail 1-15 K9me3	natural abundance	200 uM
3	TRIS	[U-99% 2H]	50 mM
4	sodium chloride	natural abundance	200 mM
5	zinc sulfate	natural abundance	150 uM
6	DTT	[U-99% 2H]	1 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

NMR combined restraints 10 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17569_2lbm.nef
Input source #2: Coordindates	2lbm.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)
2:8:ARG:C	2:9:M3L:N	unknown	unknown	n/a
2:9:M3L:C	2:10:SER:N	unknown	unknown	n/a
1:66:CYS:SG	3:2:ZN:ZN	unknown	unknown	n/a
1:89:CYS:SG	3:2:ZN:ZN	unknown	unknown	n/a
1:86:CYS:SG	3:2:ZN:ZN	unknown	unknown	n/a
1:69:CYS:SG	3:2:ZN:ZN	unknown	unknown	n/a
1:17:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
1:81:CYS:SG	3:3:ZN:ZN	unknown	unknown	n/a
1:111:CYS:SG	3:3:ZN:ZN	unknown	unknown	n/a
1:46:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
1:20:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
1:78:CYS:SG	3:3:ZN:ZN	unknown	unknown	n/a
1:43:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
1:114:CYS:SG	3:3:ZN:ZN	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	ZN	ZINC ION	None
B	2	ZN	ZINC ION	None
B	3	ZN	ZINC ION	None
C	9	M3L	N-TRIMETHYLLYSINE	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

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

---160-------170-------180-------190-------200-------210-------220-------230-------240-------250----
GAMADKRGDGLHGIVSCTACGQQVNHFQKDSIYRHPSLQVLICKNCFKYYMSDDISRDSDGMDEQCRWCAEGGNLICCDFCHNAFCKKCILRNLGRKELS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GAMADKRGDGLHGIVSCTACGQQVNHFQKDSIYRHPSLQVLICKNCFKYYMSDDISRDSDGMDEQCRWCAEGGNLICCDFCHNAFCKKCILRNLGRKELS
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

---260-------270-------280-------290------
TIMDENNQWYCYICHPEPLLDLVTACNSVFENLEQLLQQNKK
||||||||||||||||||||||||||||||||||||||||||
TIMDENNQWYCYICHPEPLLDLVTACNSVFENLEQLLQQNKK
-------110-------120-------130-------140--

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

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	142	0	0	100.0
C	C	15	0	0	100.0

Content subtype: combined_17569_2lbm.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	14		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1348		99.3 (chain: A, length: 142), 60.0 (chain: C, length: 15)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	38 (1)	noe	5.6 (chain: A, length: 142), 20.0 (chain: C, length: 15)
2	Distance restraints	CNS/XPLOR_distance_constraints_6	Warning	11 (1)	noe	13.3 (chain: C, length: 15)
3	Distance restraints	CNS/XPLOR_distance_constraints_8	OK	2209 (1)	noe	97.9 (chain: A, length: 142), 46.7 (chain: C, length: 15)
4	Distance restraints	CNS/XPLOR_distance_constraints_10	OK	18 (1)	disulfide_bond	8.5 (chain: A, length: 142)
5	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	36 (1)	hbond	19.0 (chain: A, length: 142)
6	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	2 (1)	hbond	6.7 (chain: C, length: 15)
7	Distance restraints	CNS/XPLOR_distance_constraints_7	Warning	6 (1)	hbond	20.0 (chain: C, length: 15)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	Warning	30 (30)	.	21.1 (chain: A, length: 142)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 142, Sequence coverage: 99.3%
  - Entity_assembly_ID: C, Chain length: 15, Sequence coverage: 60.0%
- Total number of assignments
  - ¹H chemical shifts: 807
  - ¹³C chemical shifts: 393
  - ¹⁵N chemical shifts: 148
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: C
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A
  - Chain_ID: C

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
170	SER	HG	5.214
266	TYR	HH	11.037

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	863	752	87.1
¹³C chemical shifts	627	393	62.7
¹⁵N chemical shifts	166	148	89.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	290	280	96.6
¹³C chemical shifts	284	136	47.9
¹⁵N chemical shifts	139	133	95.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	573	472	82.4
¹³C chemical shifts	343	257	74.9
¹⁵N chemical shifts	27	15	55.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	65	65	100.0
¹³C chemical shifts	65	65	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	67	67	100.0
¹³C chemical shifts	65	65	100.0
¹⁵N chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	90	53	58.9
¹³C chemical shifts	54	0	0.0
¹⁵N chemical shifts	17	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	16	50.0
¹³C chemical shifts	28	0	0.0
¹⁵N chemical shifts	14	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	58	37	63.8
¹³C chemical shifts	26	0	0.0
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	7	77.8
¹³C chemical shifts	9	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 142, Sequence coverage: 5.6%
  - Entity_assembly_ID: C, Chain length: 15, Sequence coverage: 20.0%
- Total number of restraints: 38
- Weight of restraints: 1.0 (38)
- Potential type of restraints: square-well-parabolic (38)
- Range of distance target values: 1.15, 2.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
  - Chain_ID: C
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_6
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: C, Chain length: 15, Sequence coverage: 13.3%
  - Total number of restraints: 11
  - Weight of restraints: 1.0 (11)
  - Potential type of restraints: square-well-parabolic (11)
  - Range of distance target values: 1.15, 2.5 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
    - Chain_ID: C
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_8
    - Status: OK
    - Experiment type: noe
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 142, Sequence coverage: 97.9%
      - Entity_assembly_ID: C, Chain length: 15, Sequence coverage: 46.7%
    - Total number of restraints: 2196
    - Weight of restraints: 1.0 (2196)
    - Potential type of restraints: square-well-parabolic (2196)
    - Range of distance target values: 1.15, 7.5 (Å)
    - Histogram of distance target values
    - Histogram of discrepancy in distance target values
    - Distance restraints per residue
      - Chain_ID: A
      - Chain_ID: B
        None
      - Chain_ID: C
    - Distance restraints on contact map
    - Saveframe: CNS/XPLOR_distance_constraints_10
      - Status: OK
      - Experiment type: disulfide_bond
      - Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 142, Sequence coverage: 8.5%
      - Total number of restraints: 18
        Medium range restraints, 1 < | i - j | < 5 : 6
        Long range restraints, | i - j | >= 5 : 12
      - Weight of restraints: 1.0 (18)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (6)
        Long range restraints, | i - j | >= 5 : 1.0 (12)
      - Potential type of restraints: square-well-parabolic (18)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (6)
        Long range restraints, | i - j | >= 5 : square-well-parabolic (12)
      - Range of distance target values: 3.75, 3.75 (Å)
      - Distance restraints per residue
        Chain_ID: A
        Chain_ID: B
        None
        Chain_ID: C
        None
      - Distance restraints on contact map
      - Saveframe: CNS/XPLOR_distance_constraints_3
        Status: Warning
        Experiment type: hbond
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 142, Sequence coverage: 19.0%
        Total number of restraints: 36
        Medium range restraints, 1 < | i - j | < 5 : 24
        Long range restraints, | i - j | >= 5 : 12
        Weight of restraints: 1.0 (36)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (24)
        Long range restraints, | i - j | >= 5 : 1.0 (12)
        Potential type of restraints: square-well-parabolic (36)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (24)
        Long range restraints, | i - j | >= 5 : square-well-parabolic (12)
        Range of distance target values: 1.15, 1.65 (Å)
        Histogram of distance target values
        Distance restraints per residue
        Chain_ID: A
        Chain_ID: B
        None
        Chain_ID: C
        None
        Distance restraints on contact map
        Saveframe: CNS/XPLOR_distance_constraints_5
        Status: Warning
        Experiment type: hbond
        Sequence coverage of experimental data
        Entity_assembly_ID: C, Chain length: 15, Sequence coverage: 6.7%
        Total number of restraints: 2
        Inter-chain restraints: 2
        Weight of restraints: 1.0 (2)
        Inter-chain restraints: 1.0 (2)
        Potential type of restraints: square-well-parabolic (2)
        Inter-chain restraints: square-well-parabolic (2)
        Range of distance target values: 1.15, 1.65 (Å)
        Histogram of distance target values
        Distance restraints per residue
        Chain_ID: A
        Chain_ID: B
        None
        Chain_ID: C
        Distance restraints on contact map
        Saveframe: CNS/XPLOR_distance_constraints_7
        Status: Warning
        Experiment type: hbond
        Sequence coverage of experimental data
        Entity_assembly_ID: C, Chain length: 15, Sequence coverage: 20.0%
        Total number of restraints: 6
        Inter-chain restraints: 6
        Weight of restraints: 1.0 (6)
        Inter-chain restraints: 1.0 (6)
        Potential type of restraints: square-well-parabolic (6)
        Inter-chain restraints: square-well-parabolic (6)
        Range of distance target values: 1.15, 1.65 (Å)
        Histogram of distance target values
        Distance restraints per residue
        Chain_ID: A
        Chain_ID: B
        None
        Chain_ID: C
        Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 142, Sequence coverage: 21.1%
- Total number of restraints: 30
- Total number of restraints per polymer type: 30
- Weight of restraints: 1.0 (30)
- Potential type of restraints: square-well-parabolic (30)
- Dihedral angle restraints per residue

Keywords histone tail, Protein

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Found 1 Document (2.061 seconds)

BMRB: 17569

Sample #1

Sample #2

Entries sharing articles Swiss-Prot: 2 entries Detail

Related entities 1. ATRX ADD domain, : 14 entities Detail

Related entities 2. H3 tail 1-15 K9me3, : 109 : 17 entities Detail

Interaction partners 1. ATRX ADD domain, : 33 interactors Detail

Interaction partners 2. H3 tail 1-15 K9me3, : 2 interactors Detail

Experiments performed 20 experiments Detail

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NMR combined restraints 10 contents Detail