[English] 日本語
Yorodumi
- PDB-6tv9: Heme d1 biosynthesis associated Protein NirF in complex with dihy... -

+
Open data


ID or keywords:

Loading...

-
Basic information

Entry
Database: PDB / ID: 6tv9
TitleHeme d1 biosynthesis associated Protein NirF in complex with dihydro-heme d1
ComponentsProtein NirF,Protein NirF
KeywordsUNKNOWN FUNCTION / 8-bladed beta-propeller / heme d1 biosynthesis / homodimer / ligand complex
Function / homologyCytochrome cd1-nitrite reductase, C-terminal domain superfamily / Cytochrome cd1-nitrite reductase-like, haem d1 domain superfamily / cytoplasm / HEME D / Protein NirF
Function and homology information
Biological speciesPseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.893 Å
AuthorsKluenemann, T. / Layer, G. / Blankenfeldt, W.
Funding support Germany, 1items
OrganizationGrant numberCountry
German Research Foundation (DFG)GRK 2223 Germany
CitationJournal: Febs J. / Year: 2021
Title: Crystal structure of NirF: insights into its role in heme d 1 biosynthesis.
Authors: Klunemann, T. / Nimtz, M. / Jansch, L. / Layer, G. / Blankenfeldt, W.
History
DepositionJan 9, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 22, 2020Provider: repository / Type: Initial release
Revision 1.1Sep 30, 2020Group: Database references / Category: citation / citation_author / Item: _citation.title / _citation_author.identifier_ORCID
Revision 1.2Jan 13, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year / _citation_author.identifier_ORCID
Revision 1.3Jan 24, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_validate_chiral
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

-
Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

-
Assembly

Deposited unit
A: Protein NirF,Protein NirF
B: Protein NirF,Protein NirF
C: Protein NirF,Protein NirF
D: Protein NirF,Protein NirF
E: Protein NirF,Protein NirF
F: Protein NirF,Protein NirF
G: Protein NirF,Protein NirF
H: Protein NirF,Protein NirF
hetero molecules


Theoretical massNumber of molelcules
Total (without water)341,69416
Polymers335,9948
Non-polymers5,7008
Water27,6171533
1
A: Protein NirF,Protein NirF
hetero molecules

H: Protein NirF,Protein NirF
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,4244
Polymers83,9992
Non-polymers1,4252
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_645-x+1,y-1/2,-z1
Buried area6200 Å2
ΔGint-33 kcal/mol
Surface area27200 Å2
MethodPISA
2
B: Protein NirF,Protein NirF
E: Protein NirF,Protein NirF
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,4244
Polymers83,9992
Non-polymers1,4252
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6370 Å2
ΔGint-33 kcal/mol
Surface area26710 Å2
MethodPISA
3
C: Protein NirF,Protein NirF
G: Protein NirF,Protein NirF
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,4244
Polymers83,9992
Non-polymers1,4252
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6150 Å2
ΔGint-36 kcal/mol
Surface area27280 Å2
MethodPISA
4
D: Protein NirF,Protein NirF
hetero molecules

F: Protein NirF,Protein NirF
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,4244
Polymers83,9992
Non-polymers1,4252
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,y+1/2,-z1
Buried area6160 Å2
ΔGint-37 kcal/mol
Surface area26830 Å2
MethodPISA
Unit cell
Length a, b, c (Å)101.197, 149.443, 110.174
Angle α, β, γ (deg.)90.000, 98.480, 90.000
Int Tables number4
Space group name H-MP1211

-
Components

#1: Protein
Protein NirF,Protein NirF


Mass: 41999.281 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) (bacteria)
Gene: nirF, PA0516 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q51480
#2: Chemical
ChemComp-DHE / HEME D


Mass: 712.484 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C34H32FeN4O10 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1533 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

-
Experimental details

-
Experiment

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

-
Sample preparation

CrystalDensity Matthews: 2.45 Å3/Da / Density % sol: 49.84 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 10% (w/v) PEG 4000 20% (v/v) glycerol 0.02M Morpheus amino acid Mix 0.1M MOPS/HEPES pH 7.5

-
Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: EMBL/DESY, HAMBURG / Beamline: X11 / Wavelength: 1.7265 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jul 12, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.7265 Å / Relative weight: 1
ReflectionResolution: 1.89→100.09 Å / Num. obs: 149789 / % possible obs: 93 % / Redundancy: 6.1 % / CC1/2: 0.991 / Rpim(I) all: 0.076 / Net I/σ(I): 6.1
Reflection shellResolution: 1.89→2.14 Å / Redundancy: 3.3 % / Mean I/σ(I) obs: 1.9 / Num. unique obs: 7472 / CC1/2: 0.742 / Rpim(I) all: 0.342 / % possible all: 52.6

-
Processing

Software
NameVersionClassification
PHENIXdev 3742refinement
PDB_EXTRACT3.25data extraction
DIALSdata reduction
STARANISOdata scaling
PHENIXphasing
Aimlessdata scaling
RefinementMethod to determine structure: FOURIER SYNTHESIS
Starting model: 6TV2
Resolution: 1.893→100.09 Å / SU ML: 0.24 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 32.38 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2576 7421 4.96 %
Rwork0.2153 142287 -
obs0.2174 149708 58.34 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 95.38 Å2 / Biso mean: 25.0315 Å2 / Biso min: 1.29 Å2
Refinement stepCycle: final / Resolution: 1.893→100.09 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23312 0 616 1533 25461
Biso mean--22.5 25.32 -
Num. residues----2976
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
1.8935-1.9150.340.30841141
1.915-1.93750.2250.29671942
1.9375-1.96120.3381280.30622784
1.9612-1.9860.1962260.29644065
1.986-2.01210.3021220.28975587
2.0121-2.03970.3159360.25997639
2.0397-2.06880.2992440.2915106113
2.0688-2.09970.2953760.2767153019
2.0997-2.13250.3271980.2716202325
2.1325-2.16750.31191420.2621262932
2.1675-2.20490.31711720.2637329441
2.2049-2.2450.30971870.2588384147
2.245-2.28820.30092080.2476422852
2.2882-2.33490.30182290.2565454556
2.3349-2.38560.33662650.258489961
2.3856-2.44110.32622890.253525365
2.4411-2.50220.3133060.2515562070
2.5022-2.56990.26573250.2535612775
2.5699-2.64550.30993440.2562661882
2.6455-2.73090.27383710.2362719688
2.7309-2.82850.28464130.2369772295
2.8285-2.94170.2764170.2315807899
2.9417-3.07560.28484480.2368129100
3.0756-3.23780.2794210.2238125100
3.2378-3.44070.23924450.2068122100
3.4407-3.70630.24144320.19368160100
3.7063-4.07930.21653890.17938195100
4.0793-4.66960.19234300.14818136100
4.6696-5.88310.21214260.17828186100
5.8831-100.090.25764230.2388825799
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)
10.49020.26170.03730.91930.25610.49810.09160.10190.356-0.0278-0.01780.1428-0.1345-0.0141-0.01490.1389-0.0240.05140.08640.00860.316246.4837-58.2548-8.5478
22.192-0.7953-0.38050.47750.68022.86650.0111-0.21330.08210.0897-0.02980.0951-0.00270.05180.01610.1138-0.0559-0.01550.14580.01110.187168.0772-56.9332-7.1261
31.41470.48920.05170.80670.14710.5677-0.0990.3906-0.1322-0.18730.0849-0.0895-0.01530.10370.01560.12210.00630.04680.16960.01690.124963.0537-69.4284-20.488
40.5410.04350.09660.14160.03190.0226-0.05680.4098-0.4859-0.10170.1065-0.15560.13150.0070.08470.1452-0.0810.12110.3415-0.22570.630967.6211-51.6565-69.5845
50.31230.0395-0.02450.1296-0.01930.09860.05060.0459-0.33870.0242-0.0187-0.05630.0933-0.02810.00670.0995-0.0688-0.02150.0672-0.05960.691651.892-57.6114-55.1328
60.78090.2704-0.22240.3141-0.1420.1137-0.14860.4312-0.103-0.17890.0884-0.1110.00770.069-0.12740.0551-0.13450.12950.4179-0.1180.224145.2016-43.9886-73.2088
70.34030.1166-0.05610.42930.18210.8469-0.0278-0.08290.00530.06890.0386-0.0810.07870.1031-0.0350.08340.00620.00360.0052-0.0682-0.017116.5935-34.0137-35.2785
80.5703-0.19640.20030.3815-0.24130.48820.00010.01940.17520.0343-0.01380.0057-0.10870.01530.04290.0823-0.00070.0357-0.06540.03880.040413.7091-18.7779-50.4951
91.1337-0.188-0.32050.8330.28391.33720.01260.14610.1332-0.117-0.01160.0743-0.0827-0.1291-0.00450.0568-0.0029-0.02170.0246-0.00360.0247-0.8812-22.7246-53.4604
101.0514-0.24810.26981.4944-0.7530.4491-0.05950.14410.0226-0.0950.06110.08390.1170.0156-0.01570.0315-0.01110.02840.056-0.03710.0559-11.4352-33.0804-43.619
110.202-0.0180.13980.12440.05860.5267-0.0381-0.1249-0.01470.09990.03360.06050.0037-0.0440.0010.11360.03170.0780.074-0.0109-0.0353-2.4547-38.4217-32.1041
120.1336-0.02120.00150.07020.10370.15010.02490.102-0.0445-0.0939-0.0018-0.06020.00730.05220.05270.07050.06710.1263-0.0864-0.1382-0.09868.763-5.371-18.5616
130.55210.2904-0.1650.6856-0.09040.6235-0.00980.0163-0.2597-0.07830.0316-0.05570.17350.00350.10160.0926-0.0194-0.0282-0.10050.01020.10785.311-18.9061-2.1114
140.47280.0619-0.18940.6283-0.25560.79540.0825-0.1426-0.11430.15-0.04190.03850.0239-0.0025-0.02380.1375-0.04890.0470.00450.03210.1117-6.315-14.05744.1368
152.184-0.01530.041.7158-0.37232.9099-0.0233-0.235-0.08530.05070.0697-0.0291-0.0454-0.0274-0.04750.0446-0.01490.02920.059-0.00810.1478-18.0642-12.5104-8.1032
160.3386-0.0720.0960.18090.00020.3375-0.01190.1302-0.0573-0.0746-0.00820.05390.0073-0.0924-0.01540.10680.0006-0.00240.0579-0.0424-0.0645-12.05-1.0034-20.5496
170.79820.30590.29710.78620.12170.3281-0.07150.28810.1096-0.09970.14130.0231-0.07030.0616-0.0090.0801-0.10150.00230.19260.09750.367868.6312-20.2794-63.4258
180.29150.15030.0540.1219-0.01440.0538-0.05830.13750.4684-0.02250.02310.1058-0.11610.0057-0.00810.1098-0.0378-0.03570.14430.13090.664747.2266-12.7229-63.3885
191.00260.10170.55490.1726-0.15870.8765-0.0439-0.140.36740.0169-0.0190.0416-0.0272-0.09750.04870.1129-0.02050.09680.1401-0.08470.500844.502-20.5583-46.5074
201.53570.0057-0.09590.56460.00690.70960.0052-0.16260.07810.204-0.01340.04780.0842-0.0736-0.00440.0942-0.0240.00380.0936-0.01170.209162.3677-29.5057-45.016
210.4261-0.0940.25230.56750.18610.394-0.0101-0.03660.05960.0015-0.0190.0493-0.019-0.0547-0.02340.01260.02250.0423-0.05630.01310.019-12.0206-54.27677.7364
220.8743-0.18530.17280.2148-0.30340.4321-0.0016-0.06450.19790.16550.00990.0019-0.1764-0.0771-0.03170.1372-0.020.02930.00630.01150.0467-5.627-49.595614.3254
230.3350.0882-0.19320.50510.01790.57650.006-0.01360.19860.0591-0.0414-0.0727-0.1790.0504-0.07220.0602-0.0901-0.0232-0.12540.05940.126210.7823-45.261510.3742
240.5766-0.10340.15230.6228-0.56630.9861-0.02270.16110.113-0.0439-0.1466-0.1422-0.03540.21910.12880.0964-0.01150.07870.11920.08280.162218.8688-49.7506-3.9394
250.95990.74890.10530.61650.30561.53680.00320.0418-0.09260.0436-0.0314-0.19450.10790.12460.02160.13170.03650.07630.03470.06940.115610.3343-56.1183-9.6378
260.09590.0243-0.07010.129-0.10250.2387-0.00820.0828-0.0015-0.111-0.0096-0.04820.0970.03120.02450.09750.01150.07520.04020.0797-0.076-3.3327-61.8792-11.8883
271.00510.03350.49910.2752-0.4861.33840.01520.1120.0086-0.03330.0081-0.00080.07480.0598-0.00970.12890.01540.07030.05270.01410.043-9.164-59.74080.1831
280.3163-0.0814-0.17550.74210.11310.2681-0.0476-0.0475-0.10590.09530.0332-0.08040.0720.0586-0.03860.02880.06610.0423-0.0286-0.05840.142217.7774-60.0808-46.2864
290.41260.06340.23990.8080.21571.0277-0.02050.1175-0.24270.0234-0.03580.16870.1124-0.07580.0030.0766-0.02120.0594-0.007-0.08610.2181-4.9222-65.2107-51.969
300.5233-0.0788-0.18060.85280.14230.3734-0.02730.2479-0.1373-0.24460.0480.0874-0.0648-0.06850.07330.09340.0130.03790.0856-0.10930.048910.3748-50.3424-65.1282
310.31510.2037-0.19160.176-0.08520.146-0.1159-0.0468-0.31680.003-0.06780.22880.1616-0.0711-0.0250.1333-0.05920.10060.0796-0.04770.491246.7442-20.72337.5405
321.82890.10520.00592.2834-1.71871.78290.02040.1453-0.2081-0.0295-0.07260.26560.0868-0.37260.07230.2077-0.0481-0.03560.3074-0.13980.412639.3265-15.5136-12.1771
331.6432-0.1864-0.12650.9337-0.04520.87740.04890.3168-0.1374-0.2707-0.1030.063-0.052-0.15570.04570.15450.0205-0.01060.1126-0.03380.176255.5132-7.8121-9.7508
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 7 through 215 )A7 - 215
2X-RAY DIFFRACTION2chain 'A' and (resid 216 through 267 )A216 - 267
3X-RAY DIFFRACTION3chain 'A' and (resid 268 through 378 )A268 - 378
4X-RAY DIFFRACTION4chain 'B' and (resid 7 through 136 )B7 - 136
5X-RAY DIFFRACTION5chain 'B' and (resid 137 through 247 )B137 - 247
6X-RAY DIFFRACTION6chain 'B' and (resid 248 through 378 )B248 - 378
7X-RAY DIFFRACTION7chain 'C' and (resid 7 through 99 )C7 - 99
8X-RAY DIFFRACTION8chain 'C' and (resid 100 through 164 )C100 - 164
9X-RAY DIFFRACTION9chain 'C' and (resid 165 through 247 )C165 - 247
10X-RAY DIFFRACTION10chain 'C' and (resid 248 through 293 )C248 - 293
11X-RAY DIFFRACTION11chain 'C' and (resid 294 through 378 )C294 - 378
12X-RAY DIFFRACTION12chain 'D' and (resid 7 through 99 )D7 - 99
13X-RAY DIFFRACTION13chain 'D' and (resid 100 through 164 )D100 - 164
14X-RAY DIFFRACTION14chain 'D' and (resid 165 through 220 )D165 - 220
15X-RAY DIFFRACTION15chain 'D' and (resid 221 through 267 )D221 - 267
16X-RAY DIFFRACTION16chain 'D' and (resid 268 through 378 )D268 - 378
17X-RAY DIFFRACTION17chain 'E' and (resid 7 through 99 )E7 - 99
18X-RAY DIFFRACTION18chain 'E' and (resid 100 through 199 )E100 - 199
19X-RAY DIFFRACTION19chain 'E' and (resid 200 through 263 )E200 - 263
20X-RAY DIFFRACTION20chain 'E' and (resid 264 through 378 )E264 - 378
21X-RAY DIFFRACTION21chain 'F' and (resid 7 through 73 )F7 - 73
22X-RAY DIFFRACTION22chain 'F' and (resid 74 through 99 )F74 - 99
23X-RAY DIFFRACTION23chain 'F' and (resid 100 through 199 )F100 - 199
24X-RAY DIFFRACTION24chain 'F' and (resid 200 through 232 )F200 - 232
25X-RAY DIFFRACTION25chain 'F' and (resid 233 through 267 )F233 - 267
26X-RAY DIFFRACTION26chain 'F' and (resid 268 through 353 )F268 - 353
27X-RAY DIFFRACTION27chain 'F' and (resid 354 through 378 )F354 - 378
28X-RAY DIFFRACTION28chain 'G' and (resid 7 through 99 )G7 - 99
29X-RAY DIFFRACTION29chain 'G' and (resid 100 through 247 )G100 - 247
30X-RAY DIFFRACTION30chain 'G' and (resid 248 through 378 )G248 - 378
31X-RAY DIFFRACTION31chain 'H' and (resid 7 through 220 )H7 - 220
32X-RAY DIFFRACTION32chain 'H' and (resid 221 through 267 )H221 - 267
33X-RAY DIFFRACTION33chain 'H' and (resid 268 through 378 )H268 - 378

+
About Yorodumi

-
News

-
Feb 9, 2022. New format data for meta-information of EMDB entries

New format data for meta-information of EMDB entries

  • Version 3 of the EMDB header file is now the official format.
  • The previous official version 1.9 will be removed from the archive.

Related info.:EMDB header

External links:wwPDB to switch to version 3 of the EMDB data model

-
Aug 12, 2020. Covid-19 info

Covid-19 info

URL: https://pdbjlvh1.pdbj.org/emnavi/covid19.php

New page: Covid-19 featured information page in EM Navigator.

Related info.:Covid-19 info / Mar 5, 2020. Novel coronavirus structure data

+
Mar 5, 2020. Novel coronavirus structure data

Novel coronavirus structure data

Related info.:Yorodumi Speices / Aug 12, 2020. Covid-19 info

External links:COVID-19 featured content - PDBj / Molecule of the Month (242):Coronavirus Proteases

+
Jan 31, 2019. EMDB accession codes are about to change! (news from PDBe EMDB page)

EMDB accession codes are about to change! (news from PDBe EMDB page)

  • The allocation of 4 digits for EMDB accession codes will soon come to an end. Whilst these codes will remain in use, new EMDB accession codes will include an additional digit and will expand incrementally as the available range of codes is exhausted. The current 4-digit format prefixed with “EMD-” (i.e. EMD-XXXX) will advance to a 5-digit format (i.e. EMD-XXXXX), and so on. It is currently estimated that the 4-digit codes will be depleted around Spring 2019, at which point the 5-digit format will come into force.
  • The EM Navigator/Yorodumi systems omit the EMD- prefix.

Related info.:Q: What is EMD? / ID/Accession-code notation in Yorodumi/EM Navigator

External links:EMDB Accession Codes are Changing Soon! / Contact to PDBj

+
Jul 12, 2017. Major update of PDB

Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

-
Yorodumi

Thousand views of thousand structures

  • Yorodumi is a browser for structure data from EMDB, PDB, SASBDB, etc.
  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

Read more