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- PDB-4u9q: Crystal structure of NqrA in spacegroup P21 -

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Basic information

Entry
Database: PDB / ID: 4u9q
TitleCrystal structure of NqrA in spacegroup P21
ComponentsNa(+)-translocating NADH-quinone reductase subunit A
KeywordsOXIDOREDUCTASE / sodium translocation / Rossmann fold
Function / homologyNa(+)-translocating NADH-quinone reductase subunit A / Na(+)-translocating NADH-quinone reductase subunit A, C-terminal domain / Na(+)-translocating NADH-quinone reductase subunit A (NQRA) / NQRA C-terminal domain / NADH:ubiquinone reductase (Na+-transporting) / oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor / sodium ion transport / Na(+)-translocating NADH-quinone reductase subunit A
Function and homology information
Biological speciesVibrio cholerae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.1 Å
AuthorsFritz, G.
Funding support Germany, 1items
OrganizationGrant numberCountry
German Research FoundationFR 1488/3-2 Germany
CitationJournal: Nature / Year: 2014
Title: Structure of the V. cholerae Na+-pumping NADH:quinone oxidoreductase.
Authors: Steuber, J. / Vohl, G. / Casutt, M.S. / Vorburger, T. / Diederichs, K. / Fritz, G.
History
DepositionAug 6, 2014Deposition site: RCSB / Processing site: PDBE
Revision 1.0Dec 3, 2014Provider: repository / Type: Initial release
Revision 1.1Dec 17, 2014Group: Database references
Revision 2.0Dec 20, 2023Group: Advisory / Atomic model ...Advisory / Atomic model / Author supporting evidence / Data collection / Database references / Refinement description
Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / database_2 / pdbx_audit_support / pdbx_distant_solvent_atoms / pdbx_initial_refinement_model / pdbx_nonpoly_scheme
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_audit_support.funding_organization / _pdbx_distant_solvent_atoms.auth_seq_id / _pdbx_nonpoly_scheme.auth_seq_num

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Na(+)-translocating NADH-quinone reductase subunit A
B: Na(+)-translocating NADH-quinone reductase subunit A


Theoretical massNumber of molelcules
Total (without water)78,2442
Polymers78,2442
Non-polymers00
Water5,170287
1
A: Na(+)-translocating NADH-quinone reductase subunit A


Theoretical massNumber of molelcules
Total (without water)39,1221
Polymers39,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Na(+)-translocating NADH-quinone reductase subunit A


Theoretical massNumber of molelcules
Total (without water)39,1221
Polymers39,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)56.183, 81.703, 85.065
Angle α, β, γ (deg.)90.00, 92.71, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Na(+)-translocating NADH-quinone reductase subunit A / Na(+)-translocating NQR subunit A / NQR complex subunit A / NQR-1 subunit A


Mass: 39121.918 Da / Num. of mol.: 2 / Fragment: UNP residues 1-357
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vibrio cholerae (bacteria) / Strain: ATCC 39315 / El Tor Inaba N16961 / Gene: nqrA, VC_2295 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q9KPS1, Oxidoreductases; Acting on NADH or NADPH; With a quinone or similar compound as acceptor
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 287 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.49 Å3/Da / Density % sol: 50.65 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 0.1 M HEPES NaOH pH 7.5, 25% PEG 3350, 0.2 M NaCl / PH range: 7.5-8.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 1, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.1→45 Å / Num. obs: 44861 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 4.2 % / Biso Wilson estimate: 31.26 Å2 / Rmerge F obs: 0.997 / Rmerge(I) obs: 0.128 / Rrim(I) all: 0.147 / Χ2: 1.01 / Net I/σ(I): 8.02 / Num. measured all: 187588
Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)Highest resolution (Å)Rmerge F obsRmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsRrim(I) all% possible all
2.1-2.20.5581.3511.224448581558111.54799.9
2.2-2.30.6511.1241.5420418485548511.28699.9
2.3-2.50.8030.8142.2831799752975230.9399.9
2.5-40.9920.1548.538455820127201000.17599.9
4-50.9970.05222.4312871318631750.0699.7
5-60.9970.04823.765728142014180.05599.9
6-100.9980.04125.766176155015500.047100
100.9980.03427.1515904464330.03997.1

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: 1.9_1692)refinement
XDSdata reduction
PHASERphasing
PDB_EXTRACT3.14data extraction
Cootmodel building
XSCALEdata scaling
XSCALEdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4U9O
Resolution: 2.1→37.693 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 27.61 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.235 2241 5 %
Rwork0.2009 --
obs0.2026 44817 99.7 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.1→37.693 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4625 0 0 287 4912
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0034711
X-RAY DIFFRACTIONf_angle_d0.7566398
X-RAY DIFFRACTIONf_dihedral_angle_d12.3191737
X-RAY DIFFRACTIONf_chiral_restr0.03759
X-RAY DIFFRACTIONf_plane_restr0.003825
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1-2.14570.38941360.36872589X-RAY DIFFRACTION97
2.1457-2.19560.38331390.32552642X-RAY DIFFRACTION100
2.1956-2.25050.33491410.30622672X-RAY DIFFRACTION100
2.2505-2.31130.33151390.28682640X-RAY DIFFRACTION100
2.3113-2.37930.30371390.27082638X-RAY DIFFRACTION100
2.3793-2.45610.33991400.23922670X-RAY DIFFRACTION100
2.4561-2.54390.31671420.25132687X-RAY DIFFRACTION100
2.5439-2.64570.25261380.23892615X-RAY DIFFRACTION100
2.6457-2.76610.29251400.22822674X-RAY DIFFRACTION100
2.7661-2.91180.24461410.22212664X-RAY DIFFRACTION100
2.9118-3.09420.25641400.2112660X-RAY DIFFRACTION100
3.0942-3.3330.20411400.20122663X-RAY DIFFRACTION100
3.333-3.66810.22011410.18492675X-RAY DIFFRACTION100
3.6681-4.19830.18711400.15462667X-RAY DIFFRACTION100
4.1983-5.28710.16141410.13672675X-RAY DIFFRACTION99
5.2871-37.69950.19451440.15822745X-RAY DIFFRACTION100
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
11.99860.46960.02713.77920.98131.18710.01860.0785-0.1615-0.09670.0214-0.7085-0.01030.1491-0.06140.3124-0.00820.05080.29990.00430.5211-13.131210.3655-41.6191
24.214-0.6316-0.10784.09570.11331.8576-0.13430.2565-0.3777-0.21110.047-0.20210.1652-0.05870.03670.3599-0.07370.02890.2234-0.03320.4183-23.0526.8199-43.7244
34.86340.9711-0.99324.43061.08293.86-0.1043-0.2073-0.05830.3864-0.07960.53610.2491-0.15590.01480.32170.02180.01250.23290.06550.3014-29.712611.1969-31.3685
45.81471.0818-0.9243.98140.1151.5776-0.07140.08670.9077-0.18340.1485-0.0024-0.170.0674-0.09620.2720.00420.04420.19740.01510.4034-25.183427.0492-37.5522
53.34281.09250.87894.9363-2.04863.78710.0993-0.51660.41510.3899-0.06970.5573-0.3728-0.3314-0.050.34360.00870.12090.3047-0.05960.4401-32.848826.8427-29.851
63.1480.4791-0.08452.78040.09050.8530.03260.1665-0.1717-0.19920.0469-0.6003-0.10030.2482-0.09660.3034-0.01260.03690.25180.00580.3727-15.913421.0999-41.7173
76.01051.3391-0.47943.6197-0.25671.6370.167-0.4115-0.03530.23080.0394-0.9105-0.02610.6341-0.08790.3558-0.0604-0.0760.4614-0.01050.9312-1.211119.2252-32.8561
82.90610.286-0.25013.98070.03682.6940.1302-0.343-0.19850.00470.0117-0.69520.00730.3958-0.10610.3102-0.01-0.04320.3494-0.00930.6244-7.479616.4806-33.7516
91.8633-0.24790.12726.66330.77850.26650.0264-0.015-0.26440.296-0.0228-0.68950.06410.3272-0.21060.33740.0184-0.02710.4093-0.00720.6804-10.294432.378-1.3465
102.6121-0.1447-0.30385.43511.72731.9726-0.00060.13780.2264-0.23640.1987-0.5337-0.33310.4292-0.02630.2172-0.01990.0240.3155-0.02470.4355-19.101153.1506-2.3134
115.0631.33490.24943.97760.82473.43550.0325-0.05510.507-0.23630.07060.0195-0.20960.0353-0.04480.29540.00540.00320.214-0.02970.4167-20.507252.2834-2.3092
126.07331.2444-0.52153.20411.29593.15970.3666-0.2773-0.07150.4015-0.182-0.5328-0.56640.2515-0.08580.29170.08-0.00580.1498-0.01420.3297-19.268148.411.9456
134.57121.1316-1.08834.5885-0.46853.5218-0.06750.20950.2085-0.1091-0.00050.7041-0.1262-0.38410.0860.23120.036-0.02320.2677-0.00370.4066-35.511642.1602-4.6219
144.5170.30420.64125.10140.3742.7284-0.04440.1427-0.0998-0.0183-0.0380.25110.035-0.01980.08880.1693-0.0038-0.01970.2341-0.01280.2491-31.285726.8983-5.4781
150.94850.9596-1.13383.1244-0.16784.4698-0.1120.5593-0.0191-0.3553-0.0670.7687-0.0769-0.29230.07820.25090.0168-0.14820.43960.03690.4481-32.844127.0693-17.6217
162.669-0.0908-0.88994.07910.74881.8723-0.0269-0.10120.08650.34150.0363-0.20080.0960.2091-0.06840.19020.0125-0.01310.26420.01820.2941-25.175234.6377-0.2685
174.0925-1.5885-1.73393.6961.81023.2352-0.0170.2083-0.02050.16640.0741-0.73660.06590.186-0.03850.21810.0343-0.00990.409-0.01630.737-7.752731.6246-3.6122
185.336-1.82630.05542.70560.85842.06050.29290.6088-0.2024-0.60650.1185-1.285-0.25460.7521-0.15190.39860.01550.15380.5585-0.06140.8929-4.287334.7972-11.9389
192.2897-0.35290.86572.76760.22261.626-0.04370.41860.3587-0.3880.2298-0.32680.09010.4048-0.20550.3057-0.00790.13190.41730.03690.6795-10.073737.5979-10.9826
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 14 through 56 )
2X-RAY DIFFRACTION2chain 'A' and (resid 57 through 126 )
3X-RAY DIFFRACTION3chain 'A' and (resid 127 through 148 )
4X-RAY DIFFRACTION4chain 'A' and (resid 149 through 185 )
5X-RAY DIFFRACTION5chain 'A' and (resid 186 through 236 )
6X-RAY DIFFRACTION6chain 'A' and (resid 237 through 287 )
7X-RAY DIFFRACTION7chain 'A' and (resid 288 through 311 )
8X-RAY DIFFRACTION8chain 'A' and (resid 312 through 329 )
9X-RAY DIFFRACTION9chain 'B' and (resid 15 through 33 )
10X-RAY DIFFRACTION10chain 'B' and (resid 34 through 56 )
11X-RAY DIFFRACTION11chain 'B' and (resid 57 through 81 )
12X-RAY DIFFRACTION12chain 'B' and (resid 82 through 107 )
13X-RAY DIFFRACTION13chain 'B' and (resid 108 through 148 )
14X-RAY DIFFRACTION14chain 'B' and (resid 149 through 206 )
15X-RAY DIFFRACTION15chain 'B' and (resid 207 through 236 )
16X-RAY DIFFRACTION16chain 'B' and (resid 237 through 266 )
17X-RAY DIFFRACTION17chain 'B' and (resid 267 through 287 )
18X-RAY DIFFRACTION18chain 'B' and (resid 288 through 311 )
19X-RAY DIFFRACTION19chain 'B' and (resid 312 through 330 )

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