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BMRB: 16873

5LDE

NMR determination of protein pKa values in the solid state

Authors

Frericks Schmidt, H.L., Shah, G.J., Sperling, L.J., Rienstra, C.M.

Assembly

GB1

Entity

1. GB1 (polymer, Thiol state: not present), 56 monomers, 6222.757 Da Detail

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Formula weight

6222.757 Da

Source organism

Staphylococcus aureus

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 88.1 %, Completeness (bb): 99.5 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	88.1 % (273 of 310)	86.7 % (215 of 248)	93.5 % (58 of 62)
Backbone	99.5 % (219 of 220)	100.0 % (164 of 164)	98.2 % (55 of 56)
Sidechain	74.6 % (106 of 142)	75.7 % (103 of 136)	50.0 % (3 of 6)
Aromatic	10.7 % (3 of 28)	11.1 % (3 of 27)	0.0 % (0 of 1)
Methyl	100.0 % (32 of 32)	100.0 % (32 of 32)

1. GB1

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Show sample condition

Sample

Solvent system H2O, Pressure 1 atm, Temperature 273 K, pH 3.63, Details Microcrystalline GB1

#	Name	Isotope labeling	Concentration
1	GB1	[U-13C; U-15N]	10 mg
2	Methyl Pentane diol	natural abundance	60 %
3	Isopropanol	natural abundance	30 %
4	Phosphoric acid	natural abundance	10 %

Chem. Shift Complete2

Sequence coverage: 96.4 %, Completeness: 82.3 %, Completeness (bb): 93.2 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	82.3 % (510 of 620)	82.3 % (408 of 496)	82.3 % (102 of 124)
Backbone	93.2 % (410 of 440)	94.8 % (311 of 328)	88.4 % (99 of 112)
Sidechain	70.4 % (200 of 284)	72.4 % (197 of 272)	25.0 % (3 of 12)
Aromatic	5.4 % (3 of 56)	5.6 % (3 of 54)	0.0 % (0 of 2)
Methyl	90.6 % (58 of 64)	90.6 % (58 of 64)

1. GB1

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Show sample condition

Sample

Solvent system H2O, Pressure 1 atm, Temperature 273 K, pH 3.95, Details Microcrystalline GB1

#	Name	Isotope labeling	Concentration
1	GB1	[U-13C; U-15N]	10 mg
2	Methyl Pentane diol	natural abundance	60 %
3	Isopropanol	natural abundance	30 %
4	Phosphoric acid	natural abundance	10 %

Chem. Shift Complete3

Sequence coverage: 98.2 %, Completeness: 78.3 %, Completeness (bb): 89.4 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	78.3 % (728 of 930)	77.2 % (574 of 744)	82.8 % (154 of 186)
Backbone	89.4 % (590 of 660)	89.2 % (439 of 492)	89.9 % (151 of 168)
Sidechain	66.9 % (285 of 426)	69.1 % (282 of 408)	16.7 % (3 of 18)
Aromatic	3.6 % (3 of 84)	3.7 % (3 of 81)	0.0 % (0 of 3)
Methyl	85.4 % (82 of 96)	85.4 % (82 of 96)

1. GB1

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Show sample condition

Sample

Solvent system H2O, Pressure 1 atm, Temperature 273 K, pH 4.55, Details Microcrystalline GB1

#	Name	Isotope labeling	Concentration
1	GB1	[U-13C; U-15N]	10 mg
2	Methyl Pentane diol	natural abundance	60 %
3	Isopropanol	natural abundance	30 %
4	Phosphoric acid	natural abundance	10 %

Chem. Shift Complete4

Sequence coverage: 96.4 %, Completeness: 73.8 %, Completeness (bb): 84.2 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	73.8 % (915 of 1240)	73.8 % (732 of 992)	73.8 % (183 of 248)
Backbone	84.2 % (741 of 880)	85.7 % (562 of 656)	79.9 % (179 of 224)
Sidechain	64.8 % (368 of 568)	66.9 % (364 of 544)	16.7 % (4 of 24)
Aromatic	2.7 % (3 of 112)	2.8 % (3 of 108)	0.0 % (0 of 4)
Methyl	82.0 % (105 of 128)	82.0 % (105 of 128)

1. GB1

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Show sample condition

Sample

Solvent system H2O, Pressure 1 atm, Temperature 273 K, pH 5.22, Details Microcrystalline GB1

#	Name	Isotope labeling	Concentration
1	GB1	[U-13C; U-15N]	10 mg
2	Methyl Pentane diol	natural abundance	60 %
3	Isopropanol	natural abundance	30 %
4	Phosphoric acid	natural abundance	10 %

Chem. Shift Complete5

Sequence coverage: 100.0 %, Completeness: 77.2 %, Completeness (bb): 87.3 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	77.2 % (1196 of 1550)	76.8 % (952 of 1240)	78.7 % (244 of 310)
Backbone	87.3 % (960 of 1100)	88.4 % (725 of 820)	83.9 % (235 of 280)
Sidechain	67.9 % (482 of 710)	69.6 % (473 of 680)	30.0 % (9 of 30)
Aromatic	6.4 % (9 of 140)	6.7 % (9 of 135)	0.0 % (0 of 5)
Methyl	84.4 % (135 of 160)	84.4 % (135 of 160)

1. GB1

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Show sample condition

Sample

Solvent system H2O, Pressure 1 atm, Temperature 273 K, pH 5.64, Details Microcrystalline GB1

#	Name	Isotope labeling	Concentration
1	GB1	[U-13C; U-15N]	10 mg
2	Methyl Pentane diol	natural abundance	60 %
3	Isopropanol	natural abundance	30 %
4	Phosphoric acid	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	adamantane	alkane carbons	40.48 ppm	external	direct	1.0
¹⁵N	adamantane	alkane carbons	40.48 ppm	external	indirect	0.4

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	adamantane	alkane carbons	40.48 ppm	external	direct	1.0
¹⁵N	adamantane	alkane carbons	40.48 ppm	external	indirect	0.4

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	adamantane	alkane carbons	40.48 ppm	external	direct	1.0
¹⁵N	adamantane	alkane carbons	40.48 ppm	external	indirect	0.4

Referencing offset: -0.32 ppm, Outliers: 2 Detail

Release date

2010-07-26

Citation

NMR Determination of Protein pK(a) Values in the Solid State
Schmidt, H., Shah, G.J., Sperling, L.J., Rienstra, C.M.
J. Phys. Chem. Lett. (2010), 1, 1623-1628, PubMed 20563223 , DOI 10.1021/jz1004413 , Abstract

Related entities 1. GB1, : 1 : 20 : 2 : 47 : 38 entities Detail

Interaction partners 1. GB1, : 1 interactors Detail

More details for 1 interactors identified by 1 citations