data_30631
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of OlvA(BC)
;
_BMRB_accession_number 30631
_BMRB_flat_file_name bmr30631.str
_Entry_type original
_Submission_date 2019-07-09
_Accession_date 2019-07-09
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Acedo J. Z. .
2 'van der Donk' W. A. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 74
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2019-10-14 original BMRB .
stop_
_Original_release_date 2019-07-24
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
O-Methyltransferase-mediated Incorporation of a b-Amino Acid in Lanthipeptides
;
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Acedo J. Z. .
2 'van der Donk' W. A. .
stop_
_Journal_abbreviation .
_Journal_volume .
_Journal_issue .
_Journal_CSD 0353
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name OlvA(BC)
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass 1616.841
_Mol_thiol_state 'all other bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 19
_Mol_residue_sequence
;
ACGXGDGCAKXCAASCAAS
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 CYS 3 GLY 4 DBB 5 GLY
6 ASP 7 GLY 8 CYS 9 ALA 10 LYS
11 DBB 12 CYS 13 ALA 14 ALA 15 SER
16 CYS 17 ALA 18 ALA 19 SER
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_DBB
_Saveframe_category polymer_residue
_Mol_type 'D-PEPTIDE LINKING'
_Name_common 'D-ALPHA-AMINOBUTYRIC ACID'
_BMRB_code DBB
_PDB_code DBB
_Standard_residue_derivative .
_Molecular_mass 103.120
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
CB CB C . 0 . ?
CG CG C . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
H1 H1 H . 0 . ?
HA HA H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HG1 HG1 H . 0 . ?
HG2 HG2 H . 0 . ?
HG3 HG3 H . 0 . ?
HXT HXT H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING CA C ? ?
SING CA CB ? ?
DOUB C O ? ?
SING CB CG ? ?
SING C OXT ? ?
SING N H ? ?
SING N H1 ? ?
SING CA HA ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
SING CG HG1 ? ?
SING CG HG2 ? ?
SING CG HG3 ? ?
SING OXT HXT ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 'Streptomyces olivaceus' 47716 Bacteria . Streptomyces olivaceus
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$entity_1 'recombinant technology' . Escherichia coli . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '2.5 mM NA OlvA(BC), 30 mM NA sodium phosphate, 0.001 % NA DSS, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2.5 mM 'natural abundance'
'sodium phosphate' 30 mM 'natural abundance'
DSS 0.001 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '2.5 mM NA OlvA(BC), 30 mM NA sodium phosphate, 0.001 % NA DSS, 100% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2.5 mM 'natural abundance'
'sodium phosphate' 30 mM 'natural abundance'
DSS 0.001 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
refinement
'structure calculation'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name NMRView
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Johnson, One Moon Scientific' . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 750
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 30 . mM
pH 5.8 . pH
pressure 760 . mmHg
temperature 288 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Saveframe_category assigned_chemical_shifts
_Details 'The CB atoms of ALA residues 14 and 18 are connected to the sulfur atom of CYS residues.'
loop_
_Experiment_label
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name entity_1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 ALA HA H 4.1936 0.0000 1
2 1 1 ALA HB H 1.5355 0.0000 1
3 2 2 CYS H H 8.6741 0.0000 1
4 2 2 CYS HA H 4.8670 0.0000 1
5 2 2 CYS HB2 H 3.3420 0.0000 2
6 2 2 CYS HB3 H 3.1232 0.0000 2
7 3 3 GLY H H 8.9230 0.0000 1
8 3 3 GLY HA2 H 4.0829 0.0000 2
9 3 3 GLY HA3 H 3.8788 0.0000 2
10 4 4 DBB H H 7.4532 0.0000 1
11 4 4 DBB HA H 4.5864 0.0000 1
12 4 4 DBB HB2 H 3.6523 0.0000 1
13 4 4 DBB HG1 H 1.2134 0.0000 1
14 5 5 GLY H H 8.8056 0.0000 1
15 5 5 GLY HA2 H 4.1377 0.0000 2
16 5 5 GLY HA3 H 3.9034 0.0000 2
17 6 6 ASP H H 8.6820 0.0000 1
18 6 6 ASP HA H 4.4028 0.0000 1
19 6 6 ASP HB2 H 2.5856 0.0000 2
20 6 6 ASP HB3 H 2.5856 0.0000 2
21 7 7 GLY H H 9.0130 0.0000 1
22 7 7 GLY HA2 H 3.9226 0.0000 2
23 7 7 GLY HA3 H 3.7780 0.0000 2
24 8 8 CYS H H 7.5646 0.0000 1
25 8 8 CYS HA H 4.1586 0.0000 1
26 8 8 CYS HB2 H 2.9380 0.0000 2
27 8 8 CYS HB3 H 2.8644 0.0000 2
28 9 9 ALA H H 8.5280 0.0000 1
29 9 9 ALA HA H 4.4863 0.0000 1
30 9 9 ALA HB H 1.3035 0.0000 1
31 10 10 LYS H H 8.4636 0.0000 1
32 10 10 LYS HA H 4.4352 0.0000 1
33 10 10 LYS HB2 H 1.8004 0.0000 2
34 10 10 LYS HB3 H 1.7971 0.0000 2
35 10 10 LYS HG2 H 1.5426 0.0000 2
36 10 10 LYS HG3 H 1.4718 0.0000 2
37 10 10 LYS HD2 H 1.6996 0.0000 2
38 10 10 LYS HD3 H 1.6963 0.0000 2
39 10 10 LYS HE2 H 2.9982 0.0000 2
40 10 10 LYS HE3 H 2.9982 0.0000 2
41 11 11 DBB H H 8.5091 0.0000 1
42 11 11 DBB HA H 4.9809 0.0000 1
43 11 11 DBB HB2 H 3.5599 0.0000 1
44 11 11 DBB HG1 H 1.2692 0.0000 1
45 12 12 CYS H H 9.8346 0.0000 1
46 12 12 CYS HA H 4.0275 0.0000 1
47 12 12 CYS HB2 H 3.1191 0.0000 2
48 12 12 CYS HB3 H 2.8700 0.0000 2
49 13 13 ALA H H 8.5938 0.0000 1
50 13 13 ALA HA H 4.3677 0.0000 1
51 13 13 ALA HB H 1.4013 0.0000 1
52 14 14 ALA H H 8.0421 0.0000 1
53 14 14 ALA HA H 4.5793 0.0000 1
54 14 14 ALA HB H 2.9825 0.0000 1
55 14 14 ALA HB H 3.1399 0.0000 1
56 15 15 SER H H 8.6259 0.0000 1
57 15 15 SER HA H 4.6219 0.0000 1
58 15 15 SER HB2 H 4.0895 0.0000 2
59 15 15 SER HB3 H 3.9997 0.0000 2
60 16 16 CYS H H 8.0817 0.0000 1
61 16 16 CYS HA H 4.3902 0.0000 1
62 16 16 CYS HB2 H 3.7189 0.0000 2
63 16 16 CYS HB3 H 2.2550 0.0000 2
64 17 17 ALA H H 8.8122 0.0000 1
65 17 17 ALA HA H 4.0744 0.0000 1
66 17 17 ALA HB H 1.4380 0.0000 1
67 18 18 ALA H H 7.8915 0.0000 1
68 18 18 ALA HA H 4.6828 0.0000 1
69 18 18 ALA HB H 3.1917 0.0000 1
70 18 18 ALA HB H 3.0720 0.0000 1
71 19 19 SER H H 8.1444 0.0000 1
72 19 19 SER HA H 4.2703 0.0000 1
73 19 19 SER HB2 H 3.8447 0.0000 2
74 19 19 SER HB3 H 3.8446 0.0000 2
stop_
save_