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- PDB-9hav: F420-dependent glucose-6-phosphate dehydrogenase from Thermomicro... -

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Basic information

Entry
Database: PDB / ID: 9hav
TitleF420-dependent glucose-6-phosphate dehydrogenase from Thermomicrobium roseus with glucose
ComponentsLuciferase family protein
KeywordsOXIDOREDUCTASE / glucose / dehydrogenase / F420
Function / homologyF420-dependent glucose-6-phosphate dehydrogenase-related / : / Luciferase-like domain / Luciferase-like monooxygenase / Luciferase-like domain superfamily / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / beta-D-glucopyranose / Luciferase family protein
Function and homology information
Biological speciesThermomicrobium roseum DSM 5159 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.22 Å
AuthorsPalm, G.J. / Berndt, L. / Lammers, M.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: To Be Published
Title: Discovery of a coenzyme F420-dependent glucose-6-phosphate dehydrogenase from Thermomicrobium roseum
Authors: Last, D. / Hasan, M. / Memman, J.L. / Kroeber, T.D.U. / Palm, G.J. / Lammers, M. / Lackner, G.
History
DepositionNov 5, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 19, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Luciferase family protein
B: Luciferase family protein
C: Luciferase family protein
F: Luciferase family protein
E: Luciferase family protein
D: Luciferase family protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)255,00316
Polymers253,8306
Non-polymers1,17310
Water11,133618
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration, point group 32 (Hermann-Mauguin)
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22330 Å2
ΔGint-114 kcal/mol
Surface area67840 Å2
Unit cell
Length a, b, c (Å)87.767, 154.89, 173.459
Angle α, β, γ (deg.)90, 90, 90
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21A
32A
42A
53A
63A
74A
84A
95A
105A
116A
126A
137A
147A
158A
168A
179A
189A
1910A
2010A
2111A
2211A
2312A
2412A
2513A
2613A
2714A
2814A
2915A
3015A

NCS domain segments:

Beg auth comp-ID: SER / Beg label comp-ID: SER / Auth asym-ID: A / Label asym-ID: A

Dom-IDComponent-IDEns-IDEnd auth comp-IDEnd label comp-IDAuth seq-IDLabel seq-ID
111ALAALA2 - 33535 - 368
211ALAALA2 - 33535 - 368
322ALAALA1 - 33534 - 368
422ALAALA1 - 33534 - 368
533ALAALA1 - 33534 - 368
633ALAALA1 - 33534 - 368
744ALAALA1 - 33534 - 368
844ALAALA1 - 33534 - 368
955ALAALA1 - 33534 - 368
1055ALAALA1 - 33534 - 368
1166ALAALA2 - 33535 - 368
1266ALAALA2 - 33535 - 368
1377ALAALA2 - 33535 - 368
1477ALAALA2 - 33535 - 368
1588ALAALA2 - 33535 - 368
1688ALAALA2 - 33535 - 368
1799ALAALA2 - 33535 - 368
1899ALAALA2 - 33535 - 368
191010GLNGLN1 - 33634 - 369
201010GLNGLN1 - 33634 - 369
211111GLNGLN1 - 33634 - 369
221111GLNGLN1 - 33634 - 369
231212GLNGLN1 - 33634 - 369
241212GLNGLN1 - 33634 - 369
251313GLNGLN1 - 33634 - 369
261313GLNGLN1 - 33634 - 369
271414GLNGLN1 - 33634 - 369
281414GLNGLN1 - 33634 - 369
291515GLNGLN1 - 33634 - 369
301515GLNGLN1 - 33634 - 369

NCS ensembles :
IDDetails
1Local NCS retraints between domains: 1 2
2Local NCS retraints between domains: 3 4
3Local NCS retraints between domains: 5 6
4Local NCS retraints between domains: 7 8
5Local NCS retraints between domains: 9 10
6Local NCS retraints between domains: 11 12
7Local NCS retraints between domains: 13 14
8Local NCS retraints between domains: 15 16
9Local NCS retraints between domains: 17 18
10Local NCS retraints between domains: 19 20
11Local NCS retraints between domains: 21 22
12Local NCS retraints between domains: 23 24
13Local NCS retraints between domains: 25 26
14Local NCS retraints between domains: 27 28
15Local NCS retraints between domains: 29 30

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Components

#1: Protein
Luciferase family protein / F420-dependent glucose-6-phosphate dehydrogenase


Mass: 42305.039 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Details: F420-dependent glucose-6-phosphate dehydrogenase
Source: (gene. exp.) Thermomicrobium roseum DSM 5159 (bacteria)
Strain: DSM 5159 / Gene: trd_A0676 / Plasmid: pTK005 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B9L4G2
#2: Sugar
ChemComp-BGC / beta-D-glucopyranose / beta-D-glucose / D-glucose / glucose


Type: D-saccharide, beta linking / Mass: 180.156 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C6H12O6 / Feature type: SUBJECT OF INVESTIGATION
IdentifierTypeProgram
DGlcpbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
b-D-glucopyranoseCOMMON NAMEGMML 1.0
b-D-GlcpIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#3: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 618 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN

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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: 2.3 Å3/Da / Density % sol: 47 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Crystallization: 16% PEG4000, 0.1 M Tris pH 8.5, 0.2 M NaOAc (Jena Bioscience screen 2, B2), Cryocondition: 15% PEG4000, 10% PEG400, 0.1 M Tris pH 8.5, 0.2 M NaOAc

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.9184 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 29, 2020
RadiationMonochromator: mirror / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9184 Å / Relative weight: 1
ReflectionResolution: 2.22→50 Å / Num. obs: 117277 / % possible obs: 99.8 % / Redundancy: 6.7 % / Biso Wilson estimate: 54.2 Å2 / Rsym value: 0.107 / Net I/σ(I): 13.4
Reflection shellResolution: 2.22→2.35 Å / Redundancy: 6.5 % / Mean I/σ(I) obs: 1 / Num. unique obs: 18580 / Rsym value: 1.737 / % possible all: 99.1

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Processing

Software
NameVersionClassification
REFMAC5.8.0425refinement
XDSJan 31, 2020data reduction
XDSJan 31, 2020data scaling
PHASER2.8.3phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.22→48.33 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.957 / SU B: 15.596 / SU ML: 0.177 / Cross valid method: FREE R-VALUE / ESU R: 0.246 / ESU R Free: 0.184
Details: Hydrogens have been added in their riding positions
RfactorNum. reflection% reflection
Rfree0.2102 5879 5.013 %
Rwork0.1777 111398 -
all0.179 --
obs-117277 99.825 %
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parametersBiso mean: 62.487 Å2
Baniso -1Baniso -2Baniso -3
1-1.882 Å20 Å2-0 Å2
2--0.844 Å2-0 Å2
3----2.727 Å2
Refinement stepCycle: LAST / Resolution: 2.22→48.33 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16011 0 76 618 16705
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.01216602
X-RAY DIFFRACTIONr_bond_other_d0.0010.01615446
X-RAY DIFFRACTIONr_angle_refined_deg1.6011.83122563
X-RAY DIFFRACTIONr_angle_other_deg0.5361.75435474
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.552021
X-RAY DIFFRACTIONr_dihedral_angle_2_deg9.1735157
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.659102593
X-RAY DIFFRACTIONr_dihedral_angle_6_deg15.05910812
X-RAY DIFFRACTIONr_chiral_restr0.0730.22347
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0220214
X-RAY DIFFRACTIONr_gen_planes_other0.0010.024126
X-RAY DIFFRACTIONr_nbd_refined0.2050.23230
X-RAY DIFFRACTIONr_symmetry_nbd_other0.1870.214110
X-RAY DIFFRACTIONr_nbtor_refined0.1810.27871
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.0810.28419
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1520.2691
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_other0.1210.22
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.2960.218
X-RAY DIFFRACTIONr_nbd_other0.2710.260
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.2970.26
X-RAY DIFFRACTIONr_mcbond_it2.5622.9778087
X-RAY DIFFRACTIONr_mcbond_other2.5622.9778087
X-RAY DIFFRACTIONr_mcangle_it3.6335.34610107
X-RAY DIFFRACTIONr_mcangle_other3.6335.34710108
X-RAY DIFFRACTIONr_scbond_it3.3393.2658515
X-RAY DIFFRACTIONr_scbond_other3.3393.2658516
X-RAY DIFFRACTIONr_scangle_it4.9885.85712456
X-RAY DIFFRACTIONr_scangle_other4.9875.85712457
X-RAY DIFFRACTIONr_lrange_it7.23929.05118100
X-RAY DIFFRACTIONr_lrange_other7.22828.89717996
X-RAY DIFFRACTIONr_ncsr_local_group_10.040.0511516
X-RAY DIFFRACTIONr_ncsr_local_group_20.0490.0511474
X-RAY DIFFRACTIONr_ncsr_local_group_30.0480.0511455
X-RAY DIFFRACTIONr_ncsr_local_group_40.0490.0511472
X-RAY DIFFRACTIONr_ncsr_local_group_50.0480.0511495
X-RAY DIFFRACTIONr_ncsr_local_group_60.0460.0511338
X-RAY DIFFRACTIONr_ncsr_local_group_70.0440.0511321
X-RAY DIFFRACTIONr_ncsr_local_group_80.0440.0511357
X-RAY DIFFRACTIONr_ncsr_local_group_90.0430.0511363
X-RAY DIFFRACTIONr_ncsr_local_group_100.0450.0511499
X-RAY DIFFRACTIONr_ncsr_local_group_110.050.0511446
X-RAY DIFFRACTIONr_ncsr_local_group_120.0480.0511470
X-RAY DIFFRACTIONr_ncsr_local_group_130.0450.0511343
X-RAY DIFFRACTIONr_ncsr_local_group_140.0430.0511372
X-RAY DIFFRACTIONr_ncsr_local_group_150.0430.0511417
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)Weight position
11AX-RAY DIFFRACTIONLocal ncs0.040130.0501
12AX-RAY DIFFRACTIONLocal ncs0.040130.0501
23AX-RAY DIFFRACTIONLocal ncs0.04920.0501
24AX-RAY DIFFRACTIONLocal ncs0.04920.0501
35AX-RAY DIFFRACTIONLocal ncs0.047560.0501
36AX-RAY DIFFRACTIONLocal ncs0.047560.0501
47AX-RAY DIFFRACTIONLocal ncs0.048690.0501
48AX-RAY DIFFRACTIONLocal ncs0.048690.0501
59AX-RAY DIFFRACTIONLocal ncs0.048150.0501
510AX-RAY DIFFRACTIONLocal ncs0.048150.0501
611AX-RAY DIFFRACTIONLocal ncs0.046030.0501
612AX-RAY DIFFRACTIONLocal ncs0.046030.0501
713AX-RAY DIFFRACTIONLocal ncs0.043880.0501
714AX-RAY DIFFRACTIONLocal ncs0.043880.0501
815AX-RAY DIFFRACTIONLocal ncs0.043620.0501
816AX-RAY DIFFRACTIONLocal ncs0.043620.0501
917AX-RAY DIFFRACTIONLocal ncs0.042640.0501
918AX-RAY DIFFRACTIONLocal ncs0.042640.0501
1019AX-RAY DIFFRACTIONLocal ncs0.044710.0501
1020AX-RAY DIFFRACTIONLocal ncs0.044710.0501
1121AX-RAY DIFFRACTIONLocal ncs0.049660.0501
1122AX-RAY DIFFRACTIONLocal ncs0.049660.0501
1223AX-RAY DIFFRACTIONLocal ncs0.048420.0501
1224AX-RAY DIFFRACTIONLocal ncs0.048420.0501
1325AX-RAY DIFFRACTIONLocal ncs0.045350.0501
1326AX-RAY DIFFRACTIONLocal ncs0.045350.0501
1427AX-RAY DIFFRACTIONLocal ncs0.043260.0501
1428AX-RAY DIFFRACTIONLocal ncs0.043260.0501
1529AX-RAY DIFFRACTIONLocal ncs0.043470.0501
1530AX-RAY DIFFRACTIONLocal ncs0.043470.0501
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.22-2.2760.3544270.3817997X-RAY DIFFRACTION97.9991
2.276-2.3380.353840.3317948X-RAY DIFFRACTION100
2.338-2.4060.344120.3127744X-RAY DIFFRACTION99.9877
2.406-2.480.3164260.2837458X-RAY DIFFRACTION100
2.48-2.5610.2833610.2487319X-RAY DIFFRACTION100
2.561-2.650.2743900.2427054X-RAY DIFFRACTION100
2.65-2.750.2643490.2166835X-RAY DIFFRACTION99.9861
2.75-2.8620.243540.1986541X-RAY DIFFRACTION99.971
2.862-2.9890.2243640.1926285X-RAY DIFFRACTION100
2.989-3.1340.233330.1876036X-RAY DIFFRACTION99.9843
3.134-3.3030.2123030.1885741X-RAY DIFFRACTION99.9669
3.303-3.5020.2182790.1935461X-RAY DIFFRACTION99.9826
3.502-3.7430.2232730.1835132X-RAY DIFFRACTION100
3.743-4.040.1722540.1494820X-RAY DIFFRACTION100
4.04-4.4230.1652280.1224445X-RAY DIFFRACTION100
4.423-4.940.1612010.1144039X-RAY DIFFRACTION100
4.94-5.6940.1671890.1323566X-RAY DIFFRACTION100
5.694-6.950.1711440.1353090X-RAY DIFFRACTION99.9073
6.95-9.7280.1191320.1142432X-RAY DIFFRACTION100
9.728-48.330.232760.1981455X-RAY DIFFRACTION99.4802
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)
11.2387-0.21640.59120.9058-0.28641.4590.0531-0.1897-0.12580.00080.0217-0.0240.07190.0258-0.07480.01790.00470.01210.04640.01630.177716.7981-32.3162-12.3419
21.3637-0.17470.30820.9570.29051.99040.17450.42860.0255-0.4426-0.1-0.1103-0.12160.5337-0.07450.25590.08610.04520.25490.00250.174820.8545-26.5817-45.9358
31.4101-0.07220.41760.83260.20322.0050.20930.0398-0.3364-0.3343-0.0170.31380.3199-0.4761-0.19230.450.1028-0.22870.2810.03720.3535-21.5863-27.8083-56.2738
41.1084-0.32530.27381.07130.41851.8953-0.0118-0.22380.3366-0.0150.1087-0.1781-0.69920.1159-0.09690.47250.05780.08750.1571-0.10840.31024.34048.3829-2.324
51.4381-0.49690.06751.05850.30391.02720.0897-0.25180.00970.0263-0.08710.4343-0.272-0.636-0.00260.35010.31850.06210.5439-0.04040.3902-29.29323.6208-7.3908
60.8865-0.33520.24070.88490.04821.2690.00050.02030.3112-0.280.02130.2313-0.5055-0.4103-0.02170.57680.3621-0.10880.34390.05630.3991-27.84425.4744-51.026
Refinement TLS groupSelection: ALL

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