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BMRB: 18749

2LZE

Ligase 10C

Authors

Chao, F., Morelli, A., Haugner, J., Churchfield, L., Hagmann, L., Shi, L., Masterson, L., Sarangi, R., Veglia, G., Seelig, B.

Assembly

Ligase 10C

Entity

1. Ligase 10C, entity (polymer), 87 monomers, 9779.748 Da Detail

MGAPVPYPDP LEPRGGKHIC AICGNNAEDY KHTDMDLTYT DRDYKNCESY HKCSDLCQYC RYQKDLAIHH QHHHGGSMGM SGSGTGY

2. ZINC ION (non-polymer), 65.409 Da

Total weight

9845.157 Da

Max. entity weight

9779.748 Da

Entity Connection

na 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:CYS20:SG	2:ZN1:ZN
2	na	sing	1:CYS23:SG	2:ZN1:ZN
3	na	sing	1:CYS57:SG	2:ZN1:ZN
4	na	sing	1:CYS60:SG	2:ZN1:ZN

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 83.9 %, Completeness: 61.5 %, Completeness (bb): 73.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	61.5 % (590 of 959)	57.4 % (287 of 500)	64.2 % (238 of 371)	73.9 % (65 of 88)
Backbone	73.6 % (377 of 512)	66.5 % (119 of 179)	77.3 % (194 of 251)	78.0 % (64 of 82)
Sidechain	53.2 % (279 of 524)	53.0 % (170 of 321)	54.8 % (108 of 197)	16.7 % (1 of 6)
Aromatic	5.2 % (5 of 96)	6.3 % (3 of 48)	4.2 % (2 of 48)
Methyl	77.1 % (37 of 48)	91.7 % (22 of 24)	62.5 % (15 of 24)

1. entity

MGAPVPYPDP LEPRGGKHIC AICGNNAEDY KHTDMDLTYT DRDYKNCESY HKCSDLCQYC RYQKDLAIHH QHHHGGSMGM SGSGTGY

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	entity	[U-99% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	NaCl	natural abundance	150 mM
5	HEPES	natural abundance	20 mM
6	beta-mercaptoenthanol	natural abundance	10 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
7	entity	[U-99% 13C; U-99% 15N]	1 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %
10	NaCl	natural abundance	150 mM
11	HEPES	natural abundance	20 mM
12	beta-mercaptoenthanol	natural abundance	10 mM

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: -0.23 ppm, Outliers: 2 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: -0.23 ppm, Outliers: 2 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: 0.13 ppm, Outliers: 1 Detail

LACS Plot; CO

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: 0.16 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2012-11-01

Citation

Structure and dynamics of a primordial catalytic fold generated by in vitro evolution
Chao, F., Morelli, A., Iii, J., Churchfield, L., Hagmann, L.N., Shi, L., Masterson, L.R., Sarangi, R., Veglia, G., Seelig, B.
Nat. Chem. Biol. (2013), 9, 81-83, PubMed 23222886 , DOI 10.1038/nchembio.1138 , Abstract

Related entities 1. Ligase 10C, entity, : 1 : 1 entities Detail

Experiments performed 12 experiments Detail

1 3D HNCACB