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BMRB: 16881

2KF2

Solution NMR structure of of Streptomyces coelicolor polyketide cyclase SCO5315: Northeast Structural Genomics Consortium target RR365

Authors

Cort, J.R., Ramelot, T.A., Ding, K., Wang, H., Jiang, M., Maglaqui, M., Xiao, R., Nair, R., Baran, M.C., Everett, J.K., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

polyketide cyclase SCO5315

Entity

1. polyketide cyclase SCO5315 (polymer, Thiol state: not present), 167 monomers, 19249.27 Da Detail

MAGHTDNEIT IAAPMELVWT MTNDIEKWPG LFSEYASVEV LGRDDDKVTF RLTMHPDADG KVWSWVSERV ADPVTRTVRA QRVETGPFQY MNIVWEYAET AEGTVMRWTQ DFAMKPDAPV DDAWMTDNIN RNSRTQMALI RDRIEQAAGE RRTASVLADL EHHHHHH

Formula weight

19249.27 Da

Source organism

Streptomyces coelicolor

Exptl. method

solution NMR

Refine. method

molecular dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.0 %, Completeness: 87.7 %, Completeness (bb): 93.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.7 % (1677 of 1913)	86.0 % (847 of 985)	88.1 % (661 of 750)	94.9 % (169 of 178)
Backbone	93.1 % (920 of 988)	91.6 % (306 of 334)	93.7 % (463 of 494)	94.4 % (151 of 160)
Sidechain	84.0 % (911 of 1085)	83.1 % (541 of 651)	84.6 % (352 of 416)	100.0 % (18 of 18)
Aromatic	57.2 % (103 of 180)	60.0 % (54 of 90)	50.6 % (42 of 83)	100.0 % (7 of 7)
Methyl	92.6 % (163 of 176)	92.0 % (81 of 88)	93.2 % (82 of 88)

1. polyketide cyclase SCO5315

MAGHTDNEIT IAAPMELVWT MTNDIEKWPG LFSEYASVEV LGRDDDKVTF RLTMHPDADG KVWSWVSERV ADPVTRTVRA QRVETGPFQY MNIVWEYAET AEGTVMRWTQ DFAMKPDAPV DDAWMTDNIN RNSRTQMALI RDRIEQAAGE RRTASVLADL EHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-99% 13C; U-99% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
10	entity	[U-99% 13C; U-99% 15N]	1 mM
11	MES	natural abundance	20 mM
12	sodium chloride	natural abundance	100 mM
13	calcium chloride	natural abundance	5 mM
14	DTT	natural abundance	10 mM
15	DSS	natural abundance	50 uM
16	sodium azide	natural abundance	0.02 %
17	D2O	natural abundance	100 %

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: -0.37 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: -0.37 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: -0.19 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: 0.07 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KF2, Strand ID: A Detail

Release date

2012-08-01

Citation

Solution NMR Structure of Streptomyces coelicolor polyketide cyclase SCO5315
Cort, J.R.
Not known