BMRB: 17233

Solution structure of the PlyG cell wall binding domain

Authors

Volkman, B.F., Dias, J.S., Peterson, F.C.

Assembly

PlyG

Entity

1. PlyG (polymer, Thiol state: not present), 85 monomers, 9437.646 × 2 Da Detail

GSIQKVKNGN VATTSPTKQN IIQSGAFSPY ETPDVMGALT SLKMTADFIL QSDGLTYFIS KPTSDAQLKA MKEYLDRKGW WYEVK

Total weight

18875.293 Da

Max. entity weight

9437.646 Da

Source organism

Bacillus phage Gamma

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, 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: 95.0 %, Completeness (bb): 95.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	95.0 % (951 of 1001)	96.9 % (504 of 520)	92.3 % (360 of 390)	95.6 % (87 of 91)
Backbone	95.8 % (481 of 502)	96.5 % (166 of 172)	95.6 % (238 of 249)	95.1 % (77 of 81)
Sidechain	94.5 % (546 of 578)	97.1 % (338 of 348)	90.0 % (198 of 220)	100.0 % (10 of 10)
Aromatic	76.7 % (66 of 86)	88.4 % (38 of 43)	63.4 % (26 of 41)	100.0 % (2 of 2)
Methyl	97.7 % (86 of 88)	100.0 % (44 of 44)	95.5 % (42 of 44)

1. PlyG

GSIQKVKNGN VATTSPTKQN IIQSGAFSPY ETPDVMGALT SLKMTADFIL QSDGLTYFIS KPTSDAQLKA MKEYLDRKGW WYEVK

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1.25 mM PlyG(151-233) U-15N/13C, 20 mM BisTris

#	Name	Isotope labeling	Type	Concentration
1	PlyG	[U-100% 13C; U-100% 15N]		1.25 mM
2	Bis-Tris	[U-99% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

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LACS Plot; CA

Referencing offset: -0.54 ppm, Outliers: 1 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: -0.54 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; HA

Referencing offset: 0.02 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: -0.21 ppm, Outliers: 4 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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Protein Blocks Logo

Calculated from 20 models in PDB: 2L48, Strand ID: A, B Detail

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Release date

2012-07-24

Related entities 1. PlyG, : 1 : 9 entities Detail

Experiments performed 3 experiments Detail