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BMRB: 18864

2M1I

High resolution structure and dynamics of CsPinA parvulin at physiological temperature

Authors

Jaremko, L., Jaremko, M., Zweckstetter, M., Bayer, P., Ejchart, A.

Assembly

CsPinA

Entity

1. CsPinA (polymer, Thiol state: all free), 97 monomers, 10496.09 Da Detail

GPMGSMADKI KCSHILVKKQ GEALAVQERL KAGEKFGKLA KELSIDGGSA KRDGSLGYFG RGKMVKPFED AAFRLQVGEV SEPVKSEFGY HVIKRLG

Formula weight

10496.09 Da

Source organism

Cenarchaeum symbiosum

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: 99.0 %, Completeness: 88.1 %, Completeness (bb): 80.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.1 % (994 of 1128)	95.3 % (567 of 595)	77.1 % (336 of 436)	93.8 % (91 of 97)
Backbone	80.7 % (465 of 576)	95.1 % (195 of 205)	65.7 % (182 of 277)	93.6 % (88 of 94)
Sidechain	96.1 % (610 of 635)	95.4 % (372 of 390)	97.1 % (235 of 242)	100.0 % (3 of 3)
Aromatic	94.6 % (70 of 74)	94.6 % (35 of 37)	94.6 % (35 of 37)
Methyl	100.0 % (92 of 92)	100.0 % (46 of 46)	100.0 % (46 of 46)

1. CsPinA

GPMGSMADKI KCSHILVKKQ GEALAVQERL KAGEKFGKLA KELSIDGGSA KRDGSLGYFG RGKMVKPFED AAFRLQVGEV SEPVKSEFGY HVIKRLG

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	CsPinA	[U-100% 15N]	0.9 mM
2	H20	natural abundance	93 %
3	D2O	natural abundance	7 %

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: -0.58 ppm, Outliers: 1 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: -0.58 ppm, Outliers: 1 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: -0.06 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2M1I, Strand ID: A Detail

Heteronucl. T₁

344 T₁ values in 4 lists
Coherence Iz, Field strength (¹H) 400 MHz, 500 MHz, 600 MHz, 700 MHz, Pressure 1 atm, Temperature 283 K, pH 7.4 Detail

Heteronucl. T₂

344 T₂ values in 4 lists
Coherence I(+,-), Field strength (¹H) 400 MHz, 500 MHz, 600 MHz, 700 MHz, Pressure 1 atm, Temperature 283 K, pH 7.4 Detail

Heteronucl. NOE

521 NOE values in 6 lists
Value type peak height, Field strength (¹H) 400 MHz, 500 MHz, 600 MHz, 700 MHz, Pressure 1 atm, Temperature 283 K, pH 7.4 Detail

Heteronucl. T₁/T₂

344 T₁/T₂ values in 4 lists
Field strength (¹H) 400 MHz, 500 MHz, 600 MHz, 700 MHz, Pressure 1 atm, Temperature 283 K, pH 7.4 Detail

Release date

2013-12-01

Citation

High resolution structure and dynamics of CsPinA parvulin at physiological temperature
Jaremko, L., Jaremko, M., Zweckstetter, M., Bayer, P., Ejchart, A.
Not known

Related entities 1. CsPinA, : 1 : 1 : 240 entities Detail

Experiments performed 15 experiments Detail

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