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BMRB: 18230

2LP2

Solution structure and dynamics of human S100A1 protein modified at cysteine 85 with homocysteine disulfide bond formation in calcium saturated form.

Authors

Nowakowski, M.E., Jaremko, L., Jaremko, M., Zdanowski, K., Ejchart, A.

Assembly

S100A1 dimer

Entity

1. S100A1 monomer 1 (polymer, Thiol state: all other bound), 93 monomers, 10414.49 × 2 Da Detail

GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVACNNFFW ENS

2. CALCIUM ION (non-polymer), 1 monomers, 40.078 × 4 Da
3. 2-AMINO-4-MERCAPTO-BUTYRIC ACID (non-polymer), 1 monomers, 135.185 × 2 Da

Total weight

21259.662 Da

Max. entity weight

10414.49 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS85:SG	3:HCS1:SD

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete

Sequence coverage: 98.9 %, Completeness: 90.2 %, Completeness (bb): 91.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.2 % (969 of 1074)	93.9 % (519 of 553)	84.5 % (354 of 419)	94.1 % (96 of 102)
Backbone	91.0 % (508 of 558)	96.9 % (186 of 192)	85.7 % (234 of 273)	94.6 % (88 of 93)
Sidechain	89.4 % (539 of 603)	91.1 % (329 of 361)	86.7 % (202 of 233)	88.9 % (8 of 9)
Aromatic	57.0 % (49 of 86)	62.8 % (27 of 43)	50.0 % (21 of 42)	100.0 % (1 of 1)
Methyl	100.0 % (106 of 106)	100.0 % (53 of 53)	100.0 % (53 of 53)

1. S100A1 monomer 1

GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVACNNFFW ENS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
15	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
16	Calcium ion	natural abundance	10 mM
17	TRIS-d11	natural abundance	50 mM
18	sodium azide	natural abundance	0.1 mM
19	sodium chloride	natural abundance	50 mM
20	D2O	natural abundance	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.15 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.15 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 4 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.6 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LP2, Strand ID: A, B Detail

Heteronucl. T₁

240 T₁ values in 3 lists
Coherence Sz, Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 273 K, pH 7.2 Detail

Heteronucl. T₂

240 T₂ values in 3 lists
Coherence S(+,-), Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 273 K, pH 7.2 Detail

Heteronucl. NOE

231 NOE values in 3 lists
Value type relative intensities, Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 273 K, pH 7.2 Detail

Heteronucl. T₁/T₂

240 T₁/T₂ values in 3 lists
Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 273 K, pH 7.2 Detail

Release date

2013-02-17

Citation

Impact of calcium binding and thionylation of S100A1 protein on its nuclear magnetic resonance-derived structure and backbone dynamics
Nowakowski, M., Ruszczyska-Bartnik, K., Budziska, M., Jaremko, L., Jaremko, M., Zdanowski, K., Bierzyski, A., Ejchart, A.
Biochemistry (2013), 52, 1149-1159, PubMed 23351007 , DOI 10.1021/bi3015407 , Abstract

Related entities 1. S100A1 monomer 1, : 1 : 6 : 2 : 4 : 260 entities Detail

Interaction partners 1. S100A1 monomer 1, : 11 interactors Detail

More details for 11 interactors identified by 5 citations

Experiments performed 23 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

2 2D 1H-15N HSQC NH2 only

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

3 2D 1H-13C HSQC aliphatic

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
15	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
16	Calcium ion	natural abundance	10 mM
17	TRIS-d11	natural abundance	50 mM
18	sodium azide	natural abundance	0.1 mM
19	sodium chloride	natural abundance	50 mM
20	D2O	natural abundance	100 %

4 2D 1H-13C HSQC aromatic

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
15	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
16	Calcium ion	natural abundance	10 mM
17	TRIS-d11	natural abundance	50 mM
18	sodium azide	natural abundance	0.1 mM
19	sodium chloride	natural abundance	50 mM
20	D2O	natural abundance	100 %

5 3D CBCA(CO)NH

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

6 3D C(CO)NH

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

7 3D HNCO

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

8 3D HNCA

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

9 3D HNCACB

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

10 3D HBHA(CO)NH

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

11 3D HCCH-TOCSY

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
15	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
16	Calcium ion	natural abundance	10 mM
17	TRIS-d11	natural abundance	50 mM
18	sodium azide	natural abundance	0.1 mM
19	sodium chloride	natural abundance	50 mM
20	D2O	natural abundance	100 %

12 3D 1H-13C NOESY aliphatic

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
15	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
16	Calcium ion	natural abundance	10 mM
17	TRIS-d11	natural abundance	50 mM
18	sodium azide	natural abundance	0.1 mM
19	sodium chloride	natural abundance	50 mM
20	D2O	natural abundance	100 %

13 3D 1H-13C NOESY aromatic

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
15	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
16	Calcium ion	natural abundance	10 mM
17	TRIS-d11	natural abundance	50 mM
18	sodium azide	natural abundance	0.1 mM
19	sodium chloride	natural abundance	50 mM
20	D2O	natural abundance	100 %

14 3D 1H-15N NOESY

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	S100A1 monomer_1	[U-98% 13C; U-98% 15N]	1 mM
2	Calcium ion	natural abundance	10 mM
3	TRIS-d11	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 mM
5	sodium chloride	natural abundance	50 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

15 2D 1H-15N HSQC (T1)

Instrument

Varian INOVA - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

16 2D 1H-15N HSQC (T1)

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

17 2D 1H-15N HSQC (T1)

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

18 2D 1H-15N HSQC (T2)

Instrument

Varian INOVA - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

19 2D 1H-15N HSQC (T2)

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

20 2D 1H-15N HSQC (T2)

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

21 2D 15N-{1H} NOE

Instrument

Varian INOVA - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

22 2D 15N-{1H} NOE

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

23 2D 15N-{1H} NOE

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2

#	Name	Isotope labeling	Concentration
8	S100A1 monomer_1	[U-98% 15N]	1 mM
9	Calcium ion	natural abundance	10 mM
10	TRIS-d11	natural abundance	50 mM
11	sodium azide	natural abundance	0.1 mM
12	sodium chloride	natural abundance	50 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18230_2lp2.nef
Input source #2: Coordindates	2lp2.cif
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:85:CYS:SG	3:1:HCS:SD	unknown	unknown	n/a
2:85:CYS:SG	3:2:HCS:SD	unknown	unknown	n/a

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)
2:22:GLU:O	4:3:CA:CA	unknown	unknown	n/a
1:22:GLU:O	4:1:CA:CA	unknown	unknown	n/a
2:27:LYS:O	4:3:CA:CA	unknown	unknown	n/a
1:27:LYS:O	4:1:CA:CA	unknown	unknown	n/a
2:24:ASP:O	4:3:CA:CA	unknown	unknown	n/a
1:24:ASP:O	4:1:CA:CA	unknown	unknown	n/a
2:68:GLU:O	4:4:CA:CA	unknown	unknown	n/a
1:68:GLU:O	4:2:CA:CA	unknown	unknown	n/a
2:19:SER:O	4:3:CA:CA	unknown	unknown	n/a
1:19:SER:O	4:1:CA:CA	unknown	unknown	n/a
1:64:ASN:OD1	4:2:CA:CA	unknown	unknown	n/a
2:64:ASN:OD1	4:4:CA:CA	unknown	unknown	n/a
1:62:ASP:OD1	4:2:CA:CA	unknown	unknown	n/a
2:62:ASP:OD1	4:4:CA:CA	unknown	unknown	n/a
2:32:GLU:OE1	4:3:CA:CA	unknown	unknown	n/a
1:32:GLU:OE1	4:1:CA:CA	unknown	unknown	n/a
1:66:ASP:OD1	4:2:CA:CA	unknown	unknown	n/a
2:66:ASP:OD1	4:4:CA:CA	unknown	unknown	n/a
2:73:GLU:OE2	4:4:CA:CA	unknown	unknown	n/a
1:73:GLU:OE2	4:2:CA:CA	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
C	1	CA	CALCIUM ION	None
C	2	CA	CALCIUM ION	None
C	3	CA	CALCIUM ION	None
C	4	CA	CALCIUM ION	None
D	1	HCS	2-AMINO-4-MERCAPTO-BUTYRIC ACID	None
D	2	HCS	2-AMINO-4-MERCAPTO-BUTYRIC ACID	None

Sequence alignments

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

--------10--------20--------30--------40--------50--------60--------70--------80--------90---
GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVACNNFFWENS
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVACNNFFWENS

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

--------10--------20--------30--------40--------50--------60--------70--------80--------90---
GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVACNNFFWENS
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVACNNFFWENS

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	93	0	0	100.0
B	B	93	0	0	100.0

Content subtype: combined_18230_2lp2.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	22		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	961		98.9 (chain: B, length: 93)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	3244 (1)	noe	96.8 (chain: A, length: 93), 96.8 (chain: B, length: 93)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	200 (1)	hbond	68.8 (chain: A, length: 93), 68.8 (chain: B, length: 93)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	268 (268)	.	83.9 (chain: A, length: 93), 83.9 (chain: B, length: 93)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 93, Sequence coverage: 98.9%
- Total number of assignments
  - ¹H chemical shifts: 517
  - ¹³C chemical shifts: 349
  - ¹⁵N chemical shifts: 95
- Completeness of assignments
  - Entity_assemble_ID: B
- Redox state of CYS
- 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: B

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	553	517	93.5
¹³C chemical shifts	419	349	83.3
¹⁵N chemical shifts	102	95	93.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	192	185	96.4
¹³C chemical shifts	186	144	77.4
¹⁵N chemical shifts	93	87	93.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	361	332	92.0
¹³C chemical shifts	233	205	88.0
¹⁵N chemical shifts	9	8	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	55	53	96.4
¹³C chemical shifts	55	53	96.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	27	62.8
¹³C chemical shifts	42	21	50.0
¹⁵N chemical shifts	1	1	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 96.8%
  - Entity_assembly_ID: B, Chain length: 93, Sequence coverage: 96.8%
- Total number of restraints: 3241
- Weight of restraints: 1.0 (3241)
- Potential type of restraints: square-well-parabolic (3241)
- Range of distance target values: 2.52, 4.1 (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
  - Chain_ID: D
    None
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 68.8%
    - Entity_assembly_ID: B, Chain length: 93, Sequence coverage: 68.8%
  - Total number of restraints: 200
  - Weight of restraints: 1.0 (200)
  - Potential type of restraints: square-well-parabolic (200)
  - Range of distance target values: 1.85, 2.85 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
    - Chain_ID: C
      None
    - Chain_ID: D
      None
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 83.9%
  - Entity_assembly_ID: B, Chain length: 93, Sequence coverage: 83.9%
- Total number of restraints: 268
- Total number of restraints per polymer type: 268
- Weight of restraints: 1.0 (268)
- Potential type of restraints: square-well-parabolic (268)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords calcium binding, Calcium bound form, EF-hand, helix reorientation, homocysteine, homodimer, Protein, signalling protein, small thiols, thionylation

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Found 1 Document (1.251 seconds)

BMRB: 18230

Sample #1

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. S100A1 monomer 1, : 1 : 6 : 2 : 4 : 260 entities Detail

Interaction partners 1. S100A1 monomer 1, : 11 interactors Detail

Experiments performed 23 experiments Detail

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