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BMRB: 18231

2LP3

Solution structure of S100A1 Ca2+

Authors

Budzinska, M., Ruszczynska-Bartnik, K., Belczyk-Ciesielska, A., Bierzynski, A., Ejchart, A.

Assembly

S100A1 homodimer

Entity

1. S100A1 Ca2+ (polymer, Thiol state: all free), 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

Total weight

20989.293 Da

Max. entity weight

10414.49 Da

Source organism

Escherichia coli

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: 97.8 %, Completeness: 92.3 %, Completeness (bb): 94.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.3 % (991 of 1074)	93.1 % (515 of 553)	91.4 % (383 of 419)	91.2 % (93 of 102)
Backbone	94.1 % (525 of 558)	93.8 % (180 of 192)	95.2 % (260 of 273)	91.4 % (85 of 93)
Sidechain	91.2 % (550 of 603)	92.8 % (335 of 361)	88.8 % (207 of 233)	88.9 % (8 of 9)
Aromatic	64.0 % (55 of 86)	72.1 % (31 of 43)	54.8 % (23 of 42)	100.0 % (1 of 1)
Methyl	99.1 % (105 of 106)	100.0 % (53 of 53)	98.1 % (52 of 53)

1. S100A1 Ca2+

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 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	D2O	natural abundance	100 %
8	sodium chloride	natural abundance	50 mM
9	CALCIUM ION	natural abundance	10 mM
10	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
11	TRIS-d11	natural abundance	50 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

LACS Plot; CA

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

Referencing offset: -0.27 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LP3, Strand ID: A, B Detail

Heteronucl. T₁

221 T₁ values in 3 lists
Coherence Sz, Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 K, pH 7.2 Detail

Heteronucl. T₂

224 T₂ values in 3 lists
Coherence S(+,-), Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 K, pH 7.2 Detail

Heteronucl. NOE

199 NOE values in 3 lists
Value type peak height, Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 K, pH 7.2 Detail

Heteronucl. T₁/T₂

219 T₁/T₂ values in 3 lists
Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 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 Ca2+, : 1 : 6 : 2 : 4 : 260 entities Detail

Interaction partners 1. S100A1 Ca2+, : 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 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

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 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

3 2D 1H-13C HSQC aliphatic

Instrument

Varian Varian NMR System - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8

#	Name	Isotope labeling	Concentration
7	D2O	natural abundance	100 %
8	sodium chloride	natural abundance	50 mM
9	CALCIUM ION	natural abundance	10 mM
10	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
11	TRIS-d11	natural abundance	50 mM

4 2D 1H-13C HSQC aromatic

Instrument

Varian Varian NMR System - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8

#	Name	Isotope labeling	Concentration
7	D2O	natural abundance	100 %
8	sodium chloride	natural abundance	50 mM
9	CALCIUM ION	natural abundance	10 mM
10	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
11	TRIS-d11	natural abundance	50 mM

5 3D CBCA(CO)NH

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

6 3D HNCO

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

7 3D HNCA

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

8 3D HNCACB

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

9 3D HBHA(CO)NH

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

10 3D HN(CO)CA

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

11 3D 1H-13C NOESY aliphatic

Instrument

Varian Varian NMR System - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8

#	Name	Isotope labeling	Concentration
7	D2O	natural abundance	100 %
8	sodium chloride	natural abundance	50 mM
9	CALCIUM ION	natural abundance	10 mM
10	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
11	TRIS-d11	natural abundance	50 mM

12 3D HCCH-TOCSY

Instrument

Varian Varian NMR System - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8

#	Name	Isotope labeling	Concentration
7	D2O	natural abundance	100 %
8	sodium chloride	natural abundance	50 mM
9	CALCIUM ION	natural abundance	10 mM
10	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
11	TRIS-d11	natural abundance	50 mM

13 3D 1H-13C NOESY aromatic

Instrument

Varian Varian NMR System - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8

#	Name	Isotope labeling	Concentration
7	D2O	natural abundance	100 %
8	sodium chloride	natural abundance	50 mM
9	CALCIUM ION	natural abundance	10 mM
10	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
11	TRIS-d11	natural abundance	50 mM

14 3D 1H-15N NOESY

Instrument

Varian Varian NMR System - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	D2O	natural abundance	10 %
2	H2O	natural abundance	90 %
3	sodium chloride	natural abundance	50 mM
4	CALCIUM ION	natural abundance	10 mM
5	S100A1	[U-99% 13C; U-99% 15N]	0.8 mM
6	TRIS-d11	natural abundance	50 mM

15 2D 1H-15N heteronuclear NOE

Instrument

Varian INOVA - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

16 2D 1H-15N heteronuclear NOE

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

17 2D 1H-15N heteronuclear NOE

Instrument

Varian Varian NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

18 2D 1H-15N T1 relaxation

Instrument

Varian INOVA - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

19 2D 1H-15N T1 relaxation

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

20 2D 1H-15N T1 relaxation

Instrument

Varian Varian NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

21 2D 1H-15N T2 relaxation

Instrument

Varian INOVA - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

22 2D 1H-15N T2 relaxation

Instrument

Varian UnityPlus - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

23 2D 1H-15N T2 relaxation

Instrument

Varian Varian NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	sodium chloride	natural abundance	50 mM
15	CALCIUM ION	natural abundance	10 mM
16	S100A1	[U-99% 15N]	0.8 mM
17	TRIS-d11	natural abundance	50 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18231_2lp3.nef
Input source #2: Coordindates	2lp3.cif
Diamagnetism of the molecular assembly	False (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)
1:62:ASP:OD2	3:2:CA:CA	unknown	unknown	n/a
2:62:ASP:OD2	3:4:CA:CA	unknown	unknown	n/a
2:73:GLU:OE1	3:4:CA:CA	unknown	unknown	n/a
1:73:GLU:OE1	3:2:CA:CA	unknown	unknown	n/a
1:66:ASP:OD2	3:2:CA:CA	unknown	unknown	n/a
2:66:ASP:OD2	3:4:CA:CA	unknown	unknown	n/a
1:19:SER:O	3:1:CA:CA	unknown	unknown	n/a
2:19:SER:O	3:3:CA:CA	unknown	unknown	n/a
1:32:GLU:OE2	3:1:CA:CA	unknown	unknown	n/a
2:32:GLU:OE2	3:3:CA:CA	unknown	unknown	n/a
1:22:GLU:O	3:1:CA:CA	unknown	unknown	n/a
2:22:GLU:O	3:3:CA:CA	unknown	unknown	n/a
2:27:LYS:O	3:3:CA:CA	unknown	unknown	n/a
1:27:LYS:O	3:1:CA:CA	unknown	unknown	n/a
1:24:ASP:O	3:1:CA:CA	unknown	unknown	n/a
2:24:ASP:O	3:3:CA:CA	unknown	unknown	n/a
2:64:ASN:OD1	3:4:CA:CA	unknown	unknown	n/a
1:64:ASN:OD1	3:2:CA:CA	unknown	unknown	n/a
1:68:GLU:O	3:2:CA:CA	unknown	unknown	n/a
2:68:GLU:O	3:4:CA:CA	unknown	unknown	n/a
1:73:GLU:OE2	3:2:CA:CA	unknown	unknown	n/a
2:73:GLU:OE2	3:4:CA:CA	unknown	unknown	n/a
1:62:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
2:62:ASP:OD1	3:4:CA:CA	unknown	unknown	n/a
1:32:GLU:OE1	3:1:CA:CA	unknown	unknown	n/a
2:32:GLU:OE1	3:3:CA:CA	unknown	unknown	n/a
1:66:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
2:66:ASP:OD1	3:4: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

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_18231_2lp3.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	28		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	983		97.8 (chain: A, length: 93)
1	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	3973 (1)	noe	97.8 (chain: A, length: 93), 97.8 (chain: B, length: 93)
2	Distance restraints	CNS/XPLOR_distance_constraints_6	OK	116 (1)	hbond	48.4 (chain: A, length: 93), 48.4 (chain: B, length: 93)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	290 (290)	.	88.2 (chain: A, length: 93), 88.2 (chain: B, length: 93)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 97.8%
- Total number of assignments
  - ¹H chemical shifts: 512
  - ¹³C chemical shifts: 380
  - ¹⁵N chemical shifts: 91
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
90	TRP	CE2	137.815

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	553	512	92.6
¹³C chemical shifts	419	379	90.5
¹⁵N chemical shifts	102	91	89.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	192	180	93.8
¹³C chemical shifts	186	174	93.5
¹⁵N chemical shifts	93	83	89.2

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	54	98.2
¹³C chemical shifts	55	53	96.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	31	72.1
¹³C chemical shifts	42	23	54.8
¹⁵N chemical shifts	1	1	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_5
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 97.8%
  - Entity_assembly_ID: B, Chain length: 93, Sequence coverage: 97.8%
- Total number of restraints: 3961
- Weight of restraints: 1.0 (3961)
- Potential type of restraints: square-well-parabolic (3961)
- Range of distance target values: 2.55, 3.75 (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_6
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 48.4%
    - Entity_assembly_ID: B, Chain length: 93, Sequence coverage: 48.4%
  - Total number of restraints: 116
  - Weight of restraints: 1.0 (116)
  - Potential type of restraints: square-well-parabolic (116)
  - 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
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 88.2%
  - Entity_assembly_ID: B, Chain length: 93, Sequence coverage: 88.2%
- Total number of restraints: 290
- Total number of restraints per polymer type: 290
- Weight of restraints: 1.0 (290)
- Potential type of restraints: square-well-parabolic (290)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords 15N relaxation, calcium binding protein, human S100A1, S100A1 Ca2+, S100 protein family

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Found 1 Document (1.037 seconds)

BMRB: 18231

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. S100A1 Ca2+, : 1 : 6 : 2 : 4 : 260 entities Detail

Interaction partners 1. S100A1 Ca2+, : 11 interactors Detail

Experiments performed 23 experiments Detail

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