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BMRB: 17076

2MYN

An arsenate reductase

Authors

Yu, C., Xia, B., Jin, C.

Assembly

SynArsC

Entity

1. SynArsC (polymer, Thiol state: all free), 134 monomers, 14724.58 Da Detail

GSHMKKVMFV CKRNSCRSQM AEGFAKTLGA GKIAVTSCGL ESSRVHPTAI AMMEEVGIDI SGQTSDPIEN FNADDYDVVI SLCGCGVNLP PEWVTQEIFE DWQLEDPDGQ SLEVFRTVRG QVKERVENLI AKIS

Formula weight

14724.58 Da

Source organism

Synechocystis sp. PCC 6803

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.0 %, Completeness: 88.6 %, Completeness (bb): 93.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.6 % (1338 of 1510)	86.8 % (680 of 783)	89.6 % (524 of 585)	94.4 % (134 of 142)
Backbone	93.5 % (742 of 794)	92.3 % (253 of 274)	94.1 % (368 of 391)	93.8 % (121 of 129)
Sidechain	85.0 % (713 of 839)	83.9 % (427 of 509)	86.1 % (273 of 317)	100.0 % (13 of 13)
Aromatic	52.2 % (47 of 90)	60.0 % (27 of 45)	41.9 % (18 of 43)	100.0 % (2 of 2)
Methyl	98.6 % (142 of 144)	98.6 % (71 of 72)	98.6 % (71 of 72)

1. SynArsC

GSHMKKVMFV CKRNSCRSQM AEGFAKTLGA GKIAVTSCGL ESSRVHPTAI AMMEEVGIDI SGQTSDPIEN FNADDYDVVI SLCGCGVNLP PEWVTQEIFE DWQLEDPDGQ SLEVFRTVRG QVKERVENLI AKIS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	SynArsC	[U-15N]		1 mM
2	DSS	natural abundance		0.01 %
3	sodium azide	natural abundance		0.01 %
4	sodium chloride	natural abundance		50 mM
5	TRIS	natural abundance		50 mM
6	DTT	natural abundance		40 mM
7	D2O	natural abundance		10 %
8	H2O	natural abundance		90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

LACS Plot; CA

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.1 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2010-10-21

Citation

1H, 13C and 15N resonance assignments of the arsenate reductase from Synechocystis sp. strain PCC 6803
Yu, C., Xia, B., Jin, C.
Biomol. NMR Assign. (2011), 5, 85-87, PubMed 20960080 , DOI 10.1007/s12104-010-9273-2 , Abstract

Related entities 1. SynArsC, : 1 : 3 : 4 : 91 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	SynArsC	[U-15N]		1 mM
2	DSS	natural abundance		0.01 %
3	sodium azide	natural abundance		0.01 %
4	sodium chloride	natural abundance		50 mM
5	TRIS	natural abundance		50 mM
6	DTT	natural abundance		40 mM
7	D2O	natural abundance		10 %
8	H2O	natural abundance		90 %

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

3 3D C(CO)NH

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

4 3D HNCO

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

5 3D HNCA

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

6 3D HNCACB

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

7 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

8 3D H(CCO)NH

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

9 3D HN(CO)CA

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

10 3D HCCH-TOCSY

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	SynArsC	[U-15N]		1 mM
2	DSS	natural abundance		0.01 %
3	sodium azide	natural abundance		0.01 %
4	sodium chloride	natural abundance		50 mM
5	TRIS	natural abundance		50 mM
6	DTT	natural abundance		40 mM
7	D2O	natural abundance		10 %
8	H2O	natural abundance		90 %

12 3D CCH-TOCSY

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

13 3D CCH-COSY

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

14 3D HCCH-COSY

Instrument

Bruker Avance - 500 MHz with cryo-probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
9	SynArsC	[U-13C; U-15N]		1 mM
10	DSS	natural abundance		0.01 %
11	sodium azide	natural abundance		0.01 %
12	sodium chloride	natural abundance		50 mM
13	TRIS	natural abundance		50 mM
14	DTT	natural abundance		40 mM
15	D2O	natural abundance		10 %
16	H2O	natural abundance		90 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_17076_2myn.nef
Input source #2: Coordindates	2myn.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--------90-------
GSHMKKVMFVCKRNSCRSQMAEGFAKTLGAGKIAVTSCGLESSRVHPTAIAMMEEVGIDISGQTSDPIENFNADDYDVVISLCGCGVNLPPEWVTQEIFE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMKKVMFVCKRNSCRSQMAEGFAKTLGAGKIAVTSCGLESSRVHPTAIAMMEEVGIDISGQTSDPIENFNADDYDVVISLCGCGVNLPPEWVTQEIFE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

100-------110-------120-------130-
DWQLEDPDGQSLEVFRTVRGQVKERVENLIAKIS
||||||||||||||||||||||||||||||||||
DWQLEDPDGQSLEVFRTVRGQVKERVENLIAKIS
-------110-------120-------130----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	134	0	0	100.0

Content subtype: combined_17076_2myn.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1341		97.0 (chain: A, length: 134)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	4120 (1)	noe	94.8 (chain: A, length: 134)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 134, Sequence coverage: 97.0%
- Total number of assignments
  - ¹H chemical shifts: 689
  - ¹³C chemical shifts: 519
  - ¹⁵N chemical shifts: 133
- 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

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 134, Sequence coverage: 94.8%
- Total number of restraints: 4112
- Weight of restraints: 1.0 (4112)
- Potential type of restraints: upper-bound-parabolic (4112)
- Range of distance target values: 2.8, 7.5 (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