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BMRB: 19459

2MCZ

CR1~1-2

Authors

Park, H.J., Guariento, M.J., Maciejewski, M., Hauart, R., Tham, W., Cowman, A.F., Schmidt, C.Q., Martens, H., Liszewski, K.M., Hourcade, D., Barlow, P.N., Atkinson, J.P.

Assembly

Recombinant CR1 fragment, domains 1-2

Entity

1. Recombinant CR1 fragment, domains 1-2 (polymer), 128 monomers, 14284.08 Da Detail

EAEAAGQCNA PEWLPFARPT QLTDEFEFPI GTYLNYECRP GYSGRPFSII CLKNSVWTGA KDRCRRKSCR NPPDPVNGMV HVIKGIQFGS QIKYSCTKGY RLIGSSSATC IISGDTVIWD QETPICDR

Formula weight

14284.08 Da

Source organism

Saccharomyces cerevisiae

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.9 %, Completeness: 87.9 %, Completeness (bb): 96.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.9 % (1294 of 1472)	83.4 % (642 of 770)	92.6 % (529 of 571)	93.9 % (123 of 131)
Backbone	96.0 % (718 of 748)	96.1 % (247 of 257)	95.4 % (356 of 373)	97.5 % (115 of 118)
Sidechain	81.9 % (689 of 841)	77.0 % (395 of 513)	90.8 % (286 of 315)	61.5 % (8 of 13)
Aromatic	89.2 % (116 of 130)	89.2 % (58 of 65)	88.7 % (55 of 62)	100.0 % (3 of 3)
Methyl	93.9 % (107 of 114)	93.0 % (53 of 57)	94.7 % (54 of 57)

1. CR1 1-2

EAEAAGQCNA PEWLPFARPT QLTDEFEFPI GTYLNYECRP GYSGRPFSII CLKNSVWTGA KDRCRRKSCR NPPDPVNGMV HVIKGIQFGS QIKYSCTKGY RLIGSSSATC IISGDTVIWD QETPICDR

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
2	sodium acetate	[U-100% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
5	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
6	sodium acetate	[U-100% 2H]		20 mM
7	D2O	natural abundance		100 %

LACS Plot; CA

Referencing offset: -0.05 ppm, Outliers: 3 Detail

LACS Plot; CB

Referencing offset: -0.05 ppm, Outliers: 3 Detail

LACS Plot; HA

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 1.65 ppm, Outliers: 5 Detail

Protein Blocks Logo

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

Release date

2013-11-10

Citation

Using mutagenesis and structural biology to map the binding site for the Plasmodium falciparum merozoite protein PfRh4 on the human immune adherence receptor
Park, H., Guariento, M., Maciejewski, M., Hauhart, R., Tham, W., Cowman, A.F., Schmidt, C.Q., Mertens, H.D.T., Liszewski, M., Hourcade, D.E., Barlow, P.N., Atkinson, J.P.
J. Biol. Chem. (2014), 289, 450-463, PubMed 24214979 , DOI 10.1074/jbc.M113.520346 , Abstract

Related entities 1. Recombinant CR1 fragment, domains 1-2, : 1 : 3 : 384 entities Detail

Interaction partners 1. Recombinant CR1 fragment, domains 1-2, : 7 interactors Detail

More details for 7 interactors identified by 1 citations

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
2	sodium acetate	[U-100% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
2	sodium acetate	[U-100% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
2	sodium acetate	[U-100% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
2	sodium acetate	[U-100% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
2	sodium acetate	[U-100% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

6 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
2	sodium acetate	[U-100% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
2	sodium acetate	[U-100% 2H]		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 4

#	Name	Isotope labeling	Type	Concentration
5	CR1 1-2	[U-99% 13C; U-99% 15N]		0.56 mM
6	sodium acetate	[U-100% 2H]		20 mM
7	D2O	natural abundance		100 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19459_2mcz.nef
Input source #2: Coordindates	2mcz.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:2:CYS:SG	A:45:CYS:SG	oxidized, CA 58.9719, CB 45.0591 ppm	oxidized, CA 55.0658, CB 38.6115 ppm	2.033
A:32:CYS:SG	A:58:CYS:SG	oxidized, CA 54.4797, CB 37.4872 ppm	oxidized, CA 52.8516, CB 43.5759 ppm	2.011
A:63:CYS:SG	A:104:CYS:SG	oxidized, CA 61.2671, CB 40.7677 ppm	oxidized, CA 55.4791, CB 39.1854 ppm	2.029
A:90:CYS:SG	A:120:CYS:SG	oxidized, CA 53.0842, CB 41.4042 ppm	oxidized, CA 53.6941, CB 41.4498 ppm	2.034

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--------90----
EAEAAGQCNAPEWLPFARPTQLTDEFEFPIGTYLNYECRPGYSGRPFSIICLKNSVWTGAKDRCRRKSCRNPPDPVNGMVHVIKGIQFGSQIKYSCTKGY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
EAEAAGQCNAPEWLPFARPTQLTDEFEFPIGTYLNYECRPGYSGRPFSIICLKNSVWTGAKDRCRRKSCRNPPDPVNGMVHVIKGIQFGSQIKYSCTKGY
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

---100-------110-------120--
RLIGSSSATCIISGDTVIWDQETPICDR
||||||||||||||||||||||||||||
RLIGSSSATCIISGDTVIWDQETPICDR
-------110-------120--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	128	0	0	100.0

Content subtype: combined_19459_2mcz.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1262		95.3 (chain: A, length: 128)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	3377 (1)	noe	96.1 (chain: A, length: 128)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 128, Sequence coverage: 95.3%
- Total number of assignments
  - ¹H chemical shifts: 623
  - ¹³C chemical shifts: 518
  - ¹⁵N chemical shifts: 121
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 128, Sequence coverage: 96.1%
- Total number of restraints: 3377
- Weight of restraints: 1.0 (3377)
- Potential type of restraints: square-well-parabolic (3377)
- Range of distance target values: 2.0, 4.14 (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

Keywords CCP, CR1, malaria, PfRh4, Plasmodium falciparum