BMRB: 16519

Solution structure of human SDF1-alpha H25R

Authors

Volkman, B.F., Ziarek, J.J., Peterson, F.C.

Assembly

SDF1a H25R

Entity

1. SDF1a H25R (polymer, Thiol state: all disulfide bound), 68 monomers, 7982.383 Da Detail

KPVSLSYRCP CRFFESHVAR ANVKRLKILN TPNCALQIVA RLKNNNRQVC IDPKLKWIQE YLEKALNK

Formula weight

7982.383 Da

Entity Connection

disulfide 2 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS9:SG	1:CYS34:SG
2	disulfide	sing	1:CYS11:SG	1:CYS50:SG

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.3 %, Completeness (bb): 97.5 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	95.3 % (817 of 857)	96.1 % (438 of 456)	93.3 % (304 of 326)	100.0 % (75 of 75)
Backbone	97.5 % (390 of 400)	97.7 % (129 of 132)	96.6 % (197 of 204)	100.0 % (64 of 64)
Sidechain	94.1 % (494 of 525)	95.4 % (309 of 324)	91.6 % (174 of 190)	100.0 % (11 of 11)
Aromatic	84.6 % (44 of 52)	100.0 % (26 of 26)	68.0 % (17 of 25)	100.0 % (1 of 1)
Methyl	92.5 % (74 of 80)	100.0 % (40 of 40)	85.0 % (34 of 40)

1. SDF1a H25R

KPVSLSYRCP CRFFESHVAR ANVKRLKILN TPNCALQIVA RLKNNNRQVC IDPKLKWIQE YLEKALNK

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 3.3 mM SDF1a H25R U-15N/13C, 25 mM deuterated MES

#	Name	Isotope labeling	Type	Concentration
1	SDF1a H25R	[U-100% 13C; U-100% 15N]		3.3 mM
2	MES	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

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LACS Plot; CA

Referencing offset: -0.31 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.31 ppm, Outliers: 2 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; HA

Referencing offset: -0.05 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.16 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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Protein Blocks Logo

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

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Release date

2012-08-02

Related entities 1. SDF1a H25R, : 1 : 28 : 103 entities Detail

Interaction partners 1. SDF1a H25R, : 27 interactors Detail

Experiments performed 3 experiments Detail