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BMRB: 19498

2MDP

gp1.2

Authors

Mueller, G., London, R., Schaaper, R.

Assembly

bacteriophage T7 encoded inhibitor (gp1.2)

Entity

1. bacteriophage T7 encoded inhibitor (gp1.2) (polymer, Thiol state: all free), 170 monomers, 20362.69 Da Detail

MGRLYSGNLA AFKAATNKLF QLDLAVIYDD WYDAYTRKDC IRLRIEDRSG NLIDTSTFYH HDEDVLFNMC TDWLNHMYDQ LKDWKMGRLY SGNLAAFKAA TNKLFQLDLA VIYDDWYDAY TRKDCIRLRI EDRSGNLIDT STFYHHDEDV LFNMCTDWLN HMYDQLKDWK

Formula weight

20362.69 Da

Source organism

Escherichia phage T7

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 55.3 %, Completeness: 42.6 %, Completeness (bb): 44.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	42.6 % (875 of 2054)	43.8 % (463 of 1058)	40.2 % (324 of 806)	46.3 % (88 of 190)
Backbone	44.5 % (454 of 1020)	48.8 % (169 of 346)	39.7 % (200 of 504)	50.0 % (85 of 170)
Sidechain	42.2 % (505 of 1198)	41.3 % (294 of 712)	44.6 % (208 of 466)	15.0 % (3 of 20)
Aromatic	39.0 % (106 of 272)	39.0 % (53 of 136)	38.5 % (50 of 130)	50.0 % (3 of 6)
Methyl	55.8 % (96 of 172)	55.8 % (48 of 86)	55.8 % (48 of 86)

1. entity

MGRLYSGNLA AFKAATNKLF QLDLAVIYDD WYDAYTRKDC IRLRIEDRSG NLIDTSTFYH HDEDVLFNMC TDWLNHMYDQ LKDWKMGRLY SGNLAAFKAA TNKLFQLDLA VIYDDWYDAY TRKDCIRLRI EDRSGNLIDT STFYHHDEDV LFNMCTDWLN HMYDQLKDWK

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.1 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2MDP, Strand ID: A Detail

Release date

2016-04-17

Citation

The bacteriophage T7 encoded inhibitor (gp1.2) of E. coli dGTP triphosphohydrolase
Singh, D.
Not known

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

3 2D 1H-13C HSQC aromatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

5 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

6 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

7 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

10 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

11 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.2 mM
2	sodium chloride	natural abundance		46 mM
3	potassium chloride	natural abundance		1 mM
4	sodium phosphate	natural abundance		1.4 mM
5	potassium phosphate	natural abundance		0.05 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_19498_2mdp.nef
Input source #2: Coordindates	2mdp.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80-----
MGRLYSGNLAAFKAATNKLFQLDLAVIYDDWYDAYTRKDCIRLRIEDRSGNLIDTSTFYHHDEDVLFNMCTDWLNHMYDQLKDWK
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGRLYSGNLAAFKAATNKLFQLDLAVIYDDWYDAYTRKDCIRLRIEDRSGNLIDTSTFYHHDEDVLFNMCTDWLNHMYDQLKDWK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	85	0	0	100.0

Content subtype: combined_19498_2mdp.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	749		92.9 (chain: A, length: 85)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1306 (1)	noe	84.7 (chain: A, length: 85)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	122 (122)	.	83.5 (chain: A, length: 85)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	51 (51)	.	58.8 (chain: A, length: 85)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 92.9%
- Total number of assignments
  - ¹H chemical shifts: 408
  - ¹³C chemical shifts: 266
  - ¹⁵N chemical shifts: 75
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 84.7%
- Total number of restraints: 1297
- Weight of restraints: 1.0 (1297)
- Potential type of restraints: square-well-parabolic (1297)
- Range of distance target values: 2.55, 4.25 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 83.5%
- Total number of restraints: 122
- Total number of restraints per polymer type: 122
- Weight of restraints: 1.0 (122)
- Potential type of restraints: square-well-parabolic (122)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 58.8%
- Total number of restraints: 51
- Potential type of restraints: undefined (51)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords inhibitor