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BMRB: 18238

2LP8

SOLUTION STRUCTURE OF AN APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL

Authors

Wysoczanski, P., Mart, R.J., Loveridge, J.E., Williams, C., Whittaker, S.B.-M., Crump, M.P., Allemann, R.K.

Assembly

APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL

Entity

1. BCL-XL (polymer, Thiol state: all free), 185 monomers, 21425.26 Da Detail

MSQSNRELVV DFLSYKLSQK GYSWSQFSDV EENRTEAPEG TESEAVKQAL REAGDEFELR YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSFGGAL CVESVDKEMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT FVELYGNNAA AESRKGQERL EHHHHHHLEH HHHHH

2. PHOTOSWITCHABLE BAK (polymer), 18 monomers, 1646.916 Da Detail

XGCVGRALAA FGDCINRX

3. 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid} (non-polymer), 525.340 Da

Total weight

23597.516 Da

Max. entity weight

21425.26 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 88.7 %, Completeness: 75.0 %, Completeness (bb): 82.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	75.0 % (1742 of 2323)	77.2 % (926 of 1199)	70.0 % (631 of 902)	83.3 % (185 of 222)
Backbone	82.4 % (989 of 1200)	86.2 % (357 of 414)	79.9 % (470 of 588)	81.8 % (162 of 198)
Sidechain	69.1 % (904 of 1309)	72.5 % (569 of 785)	62.4 % (312 of 500)	95.8 % (23 of 24)
Aromatic	10.2 % (28 of 274)	11.7 % (16 of 137)	5.3 % (7 of 132)	100.0 % (5 of 5)
Methyl	91.5 % (172 of 188)	94.7 % (89 of 94)	88.3 % (83 of 94)

1. BCL-XL

2. PHOTOSWITCHABLE BAK

XGCVGRALAA FGDCINRX

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details Sample was argon saturated.

#	Name	Isotope labeling	Concentration
7	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
8	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
9	SODIUM PHOSPHATE	natural abundance	5 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details Sample was argon saturated.

#	Name	Isotope labeling	Concentration
12	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
13	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
14	SODIUM PHOSPHATE	natural abundance	5 mM
15	D2O	natural abundance	100 %

Protein Blocks Logo

Calculated from 21 models in PDB: 2LP8, Strand ID: A, B Detail

Release date

2012-04-15

Citation

NMR solution structure of a photoswitchable apoptosis activating Bak peptide bound to Bcl-xL
Wysoczanski, P., Mart, R.J., Loveridge, E., Williams, C., Whittaker, S., Crump, M.P., Allemann, R.K.
J. Am. Chem. Soc. (2012), 134, 7644-7647, PubMed 22515821 , DOI 10.1021/ja302390a , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 18250 released on 2012-03-11
Title NMR STRUCTURE of Bcl-XL

Related entities 1. BCL-XL, : 15 entities Detail

Experiments performed 20 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

3 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

5 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

7 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

9 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

10 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

11 3D 1H-15N NOESY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

12 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

13 3D 1H-13C NOESY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

14 13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details Sample was argon saturated.

#	Name	Isotope labeling	Concentration
7	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
8	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
9	SODIUM PHOSPHATE	natural abundance	5 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %

15 13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details Sample was argon saturated.

#	Name	Isotope labeling	Concentration
12	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
13	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
14	SODIUM PHOSPHATE	natural abundance	5 mM
15	D2O	natural abundance	100 %

16 13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details Sample was argon saturated.

#	Name	Isotope labeling	Concentration
7	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
8	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
9	SODIUM PHOSPHATE	natural abundance	5 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %

17 13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details Sample was argon saturated.

#	Name	Isotope labeling	Concentration
12	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
13	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
14	SODIUM PHOSPHATE	natural abundance	5 mM
15	D2O	natural abundance	100 %

18 13C, 15N F2f 2D 1H-1H NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details Sample was argon saturated.

#	Name	Isotope labeling	Concentration
7	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
8	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
9	SODIUM PHOSPHATE	natural abundance	5 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %

19 15N F1, F2 FILTERED 2D 1H-1H TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3, Details Sample was argon saturated.

#	Name	Isotope labeling	Concentration
7	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
8	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
9	SODIUM PHOSPHATE	natural abundance	5 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %

20 3D 1H-15N TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.3

#	Name	Isotope labeling	Concentration
1	BCL-XL	[U-98% 13C; U-98% 15N]	1 mM
2	PHOTOSWITCHABLE BAK	natural abundance	1.1 mM
3	SODIUM PHOSPHATE	natural abundance	5 mM
4	2-MERCAPTOETHANOL	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18238_2lp8.nef
Input source #2: Coordindates	2lp8.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)
2:1:ACE:C	2:2:GLY:N	unknown	unknown	n/a
2:17:ARG:C	2:18:NH2:N	unknown	unknown	n/a
2:3:CYS:SG	3:1:33B:C1	unknown	unknown	n/a
2:14:CYS:SG	3:1:33B:C20	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1001	ACE	ACETYL GROUP	Coordinates
B	1018	NH2	AMINO GROUP	Coordinates
C	1	33B	3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}	Assigned chemical shifts

Sequence alignments

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

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MSQSNRELVVDFLSYKLSQKGYSWSQFSDVEENRTEAPEGTESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRI
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MSQSNRELVVDFLSYKLSQKGYSWSQFSDVEENRTEAPEGTESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRI

-------110-------120-------130-------140-------150-------160-------170-------180-----
VAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQERLEHHHHHHLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQERLEHHHHHHLEHHHHHH

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

------1010--------
XGCVGRALAAFGDCINRX
||||||||||||||||||
XGCVGRALAAFGDCINRX
--------10--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	185	0	0	100.0
B	B	18	0	0	100.0

Content subtype: combined_18238_2lp8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	BCL-XL_shifts	Warning	1761		89.2 (chain: A, length: 185), 72.2 (chain: B, length: 18), 100.0 (chain: C, length: 1)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	82 (1)	noe	5.9 (chain: A, length: 185), 55.6 (chain: B, length: 18)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	3036 (1)	noe	89.2 (chain: A, length: 185), 72.2 (chain: B, length: 18)
3	Distance restraints	CNS/XPLOR_distance_constraints_6	Warning	1041 (1)	noe	83.8 (chain: A, length: 185), 11.1 (chain: B, length: 18)
4	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	82 (1)	noe	5.9 (chain: A, length: 185), 55.6 (chain: B, length: 18)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	308 (308)	.	90.3 (chain: A, length: 185)

Assigned chemical shifts

Saveframe: BCL-XL_shifts
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 185, Sequence coverage: 89.2%
  - Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 72.2%
  - Entity_assembly_ID: C, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 942
  - ¹³C chemical shifts: 636
  - ¹⁵N chemical shifts: 183
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
  - Entity_assemble_ID: C
- Redox state of CYS
- Peptide bond of PRO
- 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: B

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
19	GLN	CD	179.555
26	GLN	CD	180.23
33	ASN	CG	177.068
48	GLN	CD	179.751
81	GLN	CD	180.63
85	GLN	CD	180.071
88	ASN	CG	176.521
120	GLN	CD	180.022
143	GLN	CD	180.104
157	ASN	CG	177.345
167	GLN	CD	179.555

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1117	878	78.6
¹³C chemical shifts	840	625	74.4
¹⁵N chemical shifts	216	183	84.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	379	336	88.7
¹³C chemical shifts	370	316	85.4
¹⁵N chemical shifts	182	160	87.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	738	542	73.4
¹³C chemical shifts	470	309	65.7
¹⁵N chemical shifts	34	23	67.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	88	85	96.6
¹³C chemical shifts	88	85	96.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	132	9	6.8
¹³C chemical shifts	127	5	3.9
¹⁵N chemical shifts	5	5	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	54	62.8
¹³C chemical shifts	64	0	0.0
¹⁵N chemical shifts	20	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	23	63.9
¹³C chemical shifts	32	0	0.0
¹⁵N chemical shifts	17	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	31	62.0
¹³C chemical shifts	32	0	0.0
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	9	90.0
¹³C chemical shifts	10	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	5	100.0
¹³C chemical shifts	5	0	0.0

Comp_index_ID	Comp_ID
1	33B

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 185, Sequence coverage: 5.9%
  - Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 55.6%
- Total number of restraints: 81
- Weight of restraints: 1.0 (81)
- Potential type of restraints: square-well-parabolic (81)
- Range of distance target values: 3.09, 4.95 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
  - Chain_ID: C
    None
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 185, Sequence coverage: 89.2%
    - Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 72.2%
  - Total number of restraints: 3036
  - Weight of restraints: 1.0 (3036)
  - Potential type of restraints: square-well-parabolic (3036)
  - Range of distance target values: 1.45, 4.3 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
    - Chain_ID: C
      None
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_6
    - Status: Warning
    - Experiment type: noe
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 185, Sequence coverage: 83.8%
      - Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 11.1%
    - Total number of restraints: 1022
    - Weight of restraints: 1.0 (1022)
    - Potential type of restraints: square-well-parabolic (1022)
    - Range of distance target values: 1.62, 4.11 (Å)
    - Histogram of distance target values
    - Histogram of discrepancy in distance target values
    - Distance restraints per residue
      - Chain_ID: A
      - Chain_ID: B
      - Chain_ID: C
        None
    - Distance restraints on contact map
    - Saveframe: CNS/XPLOR_distance_constraints_5
      - Status: Warning
      - Experiment type: noe
      - Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 185, Sequence coverage: 5.9%
        Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 55.6%
        ------1010-------- XGCVGRALAAFGDCINRX |||||| || || ...VGRALA.FG.CI ------1010-----
      - Total number of restraints: 81
        Inter-chain restraints: 42
        Symmetric restraints: 39
      - Weight of restraints: 1.0 (81)
        Inter-chain restraints: 1.0 (42)
        Symmetric restraints: 1.0 (39)
      - Potential type of restraints: square-well-parabolic (81)
        Inter-chain restraints: square-well-parabolic (42)
        Symmetric restraints: square-well-parabolic (39)
      - Range of distance target values: 3.09, 4.95 (Å)
      - Histogram of distance target values
      - Histogram of discrepancy in distance target values
      - Distance restraints per residue
        Chain_ID: A
        Chain_ID: B
        Chain_ID: C
        None
      - Distance restraints on contact map
        Chain_ID_1: B - Chain_ID_2: B
        None

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 185, Sequence coverage: 90.3%
- Total number of restraints: 308
- Total number of restraints per polymer type: 308
- Weight of restraints: 1.0 (308)
- Potential type of restraints: square-well-parabolic (308)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords APOPTOSIS, APOPTOSIS INHIBITOR, AZOBENZENE, BCL-2 FAMILY, BCL-XL, PHOTOCONTROL, PHOTOSWITCH

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Found 1 Document (1.01 seconds)

BMRB: 18238

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Entries sharing articles BMRB: 1 entries Detail

Related entities 1. BCL-XL, : 15 entities Detail

Experiments performed 20 experiments Detail

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NMR combined restraints 7 contents Detail