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- PDB-2omo: Putative antibiotic biosynthesis monooxygenase from Nitrosomonas ... -

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Basic information

Entry
Database: PDB / ID: 2omo
TitlePutative antibiotic biosynthesis monooxygenase from Nitrosomonas europaea
ComponentsDUF176
KeywordsOXIDOREDUCTASE / structural genomics / APC6266 / PSI-2 / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG
Function / homologyABM domain profile. / Antibiotic biosynthesis monooxygenase / Antibiotic biosynthesis monooxygenase domain / Alpha-Beta Plaits - #100 / Dimeric alpha-beta barrel / Alpha-Beta Plaits / 2-Layer Sandwich / Alpha Beta / DUF176
Function and homology information
Biological speciesNitrosomonas europaea (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.83 Å
AuthorsOsipiuk, J. / Evdokimova, E. / Kagan, O. / Savchenko, A. / Edwards, A. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: X-ray structure of putative antibiotic biosynthesis monooxygenase from Nitrosomonas europaea.
Authors: Osipiuk, J. / Evdokimova, E. / Kagan, O. / Savchenko, A. / Edwards, A. / Joachimiak, A.
History
DepositionJan 22, 2007Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 30, 2007Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.3Oct 18, 2017Group: Refinement description / Category: software / Item: _software.classification / _software.name
Revision 1.4Dec 27, 2023Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DUF176
B: DUF176
C: DUF176
D: DUF176
E: DUF176
F: DUF176
G: DUF176
H: DUF176


Theoretical massNumber of molelcules
Total (without water)116,1468
Polymers116,1468
Non-polymers00
Water10,971609
1
A: DUF176
H: DUF176


Theoretical massNumber of molelcules
Total (without water)29,0372
Polymers29,0372
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2820 Å2
ΔGint-18 kcal/mol
Surface area10580 Å2
MethodPISA
2
B: DUF176
C: DUF176


Theoretical massNumber of molelcules
Total (without water)29,0372
Polymers29,0372
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3320 Å2
ΔGint-21 kcal/mol
Surface area10750 Å2
MethodPISA
3
D: DUF176
G: DUF176


Theoretical massNumber of molelcules
Total (without water)29,0372
Polymers29,0372
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2810 Å2
ΔGint-19 kcal/mol
Surface area10520 Å2
MethodPISA
4
E: DUF176
F: DUF176


Theoretical massNumber of molelcules
Total (without water)29,0372
Polymers29,0372
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2030 Å2
ΔGint-13 kcal/mol
Surface area10200 Å2
MethodPISA
Unit cell
Length a, b, c (Å)50.155, 99.248, 192.672
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Detailsunknown, putative dimer

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Components

#1: Protein
DUF176 / putative antibiotic biosynthesis monooxygenase


Mass: 14518.295 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Nitrosomonas europaea (bacteria) / Strain: IFO 14298 / Gene: NE0621 / Plasmid: pET15b modified / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q82WP3
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 609 / 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: 2.06 Å3/Da / Density % sol: 40.4 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 0.2 M Sodium chloride, 0.1 M Bis-Tris buffer, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 0.9797 Å
DetectorType: SBC-3 / Detector: CCD / Date: Nov 21, 2006
RadiationMonochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9797 Å / Relative weight: 1
ReflectionResolution: 1.83→36.74 Å / Num. all: 82843 / Num. obs: 82843 / % possible obs: 95.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 13.3 % / Biso Wilson estimate: 35.3 Å2 / Rmerge(I) obs: 0.094 / Net I/σ(I): 29.7
Reflection shellResolution: 1.83→1.91 Å / Redundancy: 7.7 % / Rmerge(I) obs: 0.762 / Mean I/σ(I) obs: 2.19 / Num. unique all: 3788 / % possible all: 57.8

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Processing

Software
NameVersionClassification
SHELXDphasing
MLPHAREphasing
DMmodel building
SOLVEphasing
RESOLVEmodel building
HKL-2000data scaling
SBC-Collectdata collection
HKL-3000data reduction
HKL-3000data scaling
DMphasing
RESOLVEphasing
HKL-3000phasing
REFMAC5.2.0019refinement
RefinementMethod to determine structure: SAD / Resolution: 1.83→36.74 Å / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2277 4158 5 %RANDOM
Rwork0.1895 ---
all0.1914 78518 --
obs0.1914 78518 96.47 %-
Displacement parametersBiso mean: 19.436 Å2
Baniso -1Baniso -2Baniso -3
1-0.37 Å20 Å20 Å2
2---0.22 Å20 Å2
3----0.15 Å2
Refinement stepCycle: LAST / Resolution: 1.83→36.74 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6598 0 0 609 7207
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0170.0227028
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.5161.9349552
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.0145871
X-RAY DIFFRACTIONr_dihedral_angle_2_deg28.98322.584356
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.663151234
X-RAY DIFFRACTIONr_dihedral_angle_4_deg17.2871565
X-RAY DIFFRACTIONr_chiral_restr0.1110.2999
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.025439
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.2180.23281
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.3080.24693
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1670.2601
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2580.290
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1830.222
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.0581.54244
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.48526699
X-RAY DIFFRACTIONr_scbond_it2.53233229
X-RAY DIFFRACTIONr_scangle_it3.7044.52817
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.83→1.88 Å
RfactorNum. reflection% reflection
Rfree0.352 185 -
Rwork0.265 --
obs-3954 63.22 %
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)
10.6639-2.3626-2.03458.89945.425612.93310.2694-0.4502-0.1296-0.0665-0.30160.3917-0.5162-0.00550.03220.0072-0.0434-0.00040.0773-0.05330.036545.55622.17626.072
21.21950.11980.23733.0683.00712.95920.0362-0.03120.0321-0.26580.1488-0.0907-0.1966-0.0256-0.1850.0411-0.0288-0.03160.05390.00480.059937.6580.76810.317
38.0569-6.1046-1.42165.8377-0.47992.62970.11910.1709-0.1322-0.1468-0.06220.1141-0.0814-0.2645-0.05690.03950.0002-0.02970.0719-0.01460.006935.5136.785.23
40.29360.68540.37061.62040.75061.11210.0402-0.21140.0142-0.076-0.11110.2177-0.0006-0.31370.07090.02570.0034-0.01340.0964-0.01980.069230.8657.19513.151
53.60141.94151.47121.44991.6712.51230.08510.0732-0.0203-0.00120.16830.23770.2612-0.179-0.25350.0886-0.0091-0.03280.09520.02720.100538.9025.55115.79
66.45810.52281.82981.21740.07650.7309-0.12750.27830.2361-0.08040.1355-0.0086-0.20290.0464-0.0080.02210.00010.01860.0587-0.08010.068653.7228.151-14.067
711.24259.3402-1.76739.6051-0.61081.3843-0.16370.23020.2054-0.22640.12360.271-0.2085-0.11580.04010.0170.02210.01290.0691-0.04520.016238.7212.017-27.517
80.36840.09820.05621.9022-0.03610.010.0127-0.1216-0.09680.0717-0.0445-0.0592-0.0251-0.08360.0318-0.0055-0.01350.0010.0788-0.02140.074144.4778.023-21.899
94.76373.97370.07443.3932-0.18810.79750.0943-0.3344-0.24350.1613-0.2236-0.17550.075-0.19650.12930.01480.02630.01550.1151-0.05990.120433.50314.484-19.625
107.5951-3.10531.77731.76920.38932.90860.0838-0.13120.24370.01330.0075-0.2418-0.2764-0.086-0.09140.01580.00030.02110.0424-0.04060.055150.5746.902-16.122
115.3628-0.90986.99741.4954-1.528813.52190.2117-0.1267-0.1363-0.14270.08410.3609-0.0069-0.6036-0.29570.05450.0320.00390.0777-0.04210.128149.011-2.572-24.178
120.24480.42991.3892.9882-1.579415.11030.08820.1399-0.0555-0.0793-0.0478-0.13820.01950.6265-0.0404-0.0242-0.0130.02030.0725-0.04570.075764.1541.29-25.084
130.39380.20120.42830.43170.00930.59920.0643-0.00730.01320.04160.01740.05430.09910.0354-0.08170.02650.0088-0.01650.0792-0.02470.026455.152-0.73-22.954
141.0591-0.76952.85140.9548-2.40497.95720.2062-0.0743-0.07110.1492-0.04560.12240.1487-0.1977-0.16060.04620.0343-0.0390.0636-0.05030.07764.188-9.501-21.968
159.2829-5.27415.67195.8942-1.77774.18580.31180.2184-0.0146-0.4791-0.23620.01860.01790.3677-0.07560.0236-0.00050.02150.0731-0.05210.019647.037-0.924-26.8
164.6891-0.5208-3.798414.2193-9.42119.9184-0.1556-0.1505-0.1804-0.0754-0.3304-0.95790.98090.97480.4860.21650.0211-0.13360.2902-0.05310.203155.126-11.985-44.05
178.2994-0.5221-0.35640.8962-1.03924.83610.0470.40510.2561-0.1004-0.079-0.0902-0.60570.24640.03190.2069-0.0056-0.0801-0.037-0.0376-0.021843.1395.144-58.117
180.33280.01910.90850.49090.06642.4804-0.00760.13640.0583-0.043-0.05930.083-0.32890.12980.06690.08720.0185-0.03970.01740.02640.005445.734-0.208-53.626
194.712-5.7899-4.96227.11466.09355.2673-0.0454-0.6156-0.35360.4771-0.15430.0441-1.032-0.0530.19970.41610.0196-0.1390.10630.03990.05643.16412.176-51.774
203.7324-6.30710.992214.99512.96945.24050.1020.03430.1071-0.31590.0732-0.5319-0.17940.4126-0.17520.0698-0.0249-0.03480.04730.0074-0.004748.46-7.289-48.489
210.98052.7541.13738.61115.16595.75710.2583-0.16560.07480.448-0.369-0.20840.837-0.13230.11070.2403-0.07960.0088-0.0054-0.00810.006519.965-27.181-26.61
2211.29752.3382-10.52263.8217-5.075116.1503-0.04330.4719-0.1729-0.2554-0.216-0.32391.1519-0.00280.25930.26910.1666-0.0363-0.05020.01380.158329.71-29.125-25.986
235.6796.2772-2.27769.0711.50798.5116-0.15750.47380.6330.05650.20660.37450.9474-0.0818-0.04910.11280.0436-0.0612-0.0160.0021-0.01726.91-23.446-22.897
240.6976-2.0705-2.71817.99574.949615.84340.1226-0.08320.2056-0.42310.0617-0.0202-0.82621.3182-0.18430.0292-0.08950.06810.1608-0.01720.019733.333-15.309-31.006
250.70471.2164-0.13876.2746.14669.79710.1459-0.08260.16740.0969-0.33360.22890.6291-0.39080.18770.13750.0181-0.03020.00570.01730.063522.843-21.178-29.003
263.16853.32063.031814.71083.31723.56170.2967-0.2242-0.3667-0.4181-0.0766-0.92690.55570.2381-0.220.2546-0.2246-0.01420.16960.0899-0.019124.652-24.223-9.822
271.2228-2.3043-0.716112.517410.099310.13410.4249-0.08790.6379-0.7632-0.297-0.19480.457-0.4885-0.12790.1722-0.0878-0.06880.00830.01660.032631.812-12.185-1.682
289.9918-0.78873.36775.7219-1.030416.6759-0.1118-0.5601-0.09611.03730.0507-0.78340.05991.29170.0610.32830.0228-0.09080.2150.05890.353637.211-27.523-6.72
290.4297-0.1211-0.04313.40261.59620.74920.1043-0.404-0.25661.0782-0.16410.0120.3993-0.26890.05970.413-0.1208-0.09270.13920.03890.183427.793-23.066-3.776
301.2214-1.5571-2.269315.971822.432731.51340.2423-0.20340.14010.3216-0.55950.42590.8882-0.06150.31720.1349-0.1334-0.00250.0098-0.01430.018521.477-28.238-12.245
313.6241-0.47411.53222.4541.57421.9644-0.07930.30610.16-0.0774-0.03420.0289-0.42330.26750.11350.0643-0.0119-0.06030.0738-0.02180.066839.517-12.984-52.78
322.84881.2459-0.62580.55310.088316.10050.03140.119-0.2485-0.11590.0203-0.09630.73140.6481-0.05170.03230.0511-0.04280.0936-0.0310.05148.698-20.357-54.958
330.6471-0.03870.53050.0439-0.20731.1769-0.0240.03090.06350.0165-0.01170.00140.10910.01820.03570.06480.0159-0.03060.05270.00630.010742.152-14.005-54.026
342.316-0.75390.84410.8446-1.69083.65410.143-0.2296-0.0780.07930.0110.2577-0.149-0.2158-0.1540.21540.0006-0.06660.02680.02210.060940.104-26.292-51.792
351.87731.61061.011317.9493-7.97585.2653-0.31630.0732-0.0595-0.49860.0519-0.15960.1516-0.02920.26440.03150.046-0.03880.0988-0.03030.017336.833-8.196-56.423
361.39950.7671-0.36563.46871.38862.84440.04440.08490.0381-0.0976-0.11930.06870.0456-0.04270.07490.00170.00860.02080.0401-0.01730.086253.28114.91515.542
371.6351-0.2081-1.42671.4633-1.36066.28150.08520.01240.0653-0.0449-0.0676-0.0762-0.2316-0.0265-0.01760.0359-0.00450.00960.0231-0.02630.052649.74117.81711.122
381.56431.41660.42243.42842.04221.39790.1277-0.0661-0.0275-0.17610.0047-0.10350.04610.0832-0.13240.0477-0.00710.02970.071-0.03850.015354.65811.491-1.5
391.09361.09361.13611.33631.24221.22660.1379-0.0207-0.21090.1390.2421-0.1530.20070.1955-0.380.0362-0.01120.02950.1267-0.06110.130161.69815.99613.368
4016.30241.07132.2484.31873.58743.0949-0.20110.74620.301-0.4363-0.13240.143-0.38430.06730.33350.0723-0.00870.00050.0442-0.01980.052144.3044.2123.395
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA-6 - -216 - 20
2X-RAY DIFFRACTION2AA-1 - 2221 - 44
3X-RAY DIFFRACTION3AA23 - 4745 - 69
4X-RAY DIFFRACTION4AA48 - 7770 - 99
5X-RAY DIFFRACTION5AA78 - 98100 - 120
6X-RAY DIFFRACTION6BB-6 - 916 - 31
7X-RAY DIFFRACTION7BB10 - 3832 - 60
8X-RAY DIFFRACTION8BB39 - 6561 - 87
9X-RAY DIFFRACTION9BB66 - 8488 - 106
10X-RAY DIFFRACTION10BB85 - 98107 - 120
11X-RAY DIFFRACTION11CC-5 - 1317 - 35
12X-RAY DIFFRACTION12CC14 - 3836 - 60
13X-RAY DIFFRACTION13CC39 - 6561 - 87
14X-RAY DIFFRACTION14CC66 - 8488 - 106
15X-RAY DIFFRACTION15CC85 - 98107 - 120
16X-RAY DIFFRACTION16DD-6 - 216 - 24
17X-RAY DIFFRACTION17DD3 - 3725 - 59
18X-RAY DIFFRACTION18DD38 - 6560 - 87
19X-RAY DIFFRACTION19DD66 - 8588 - 107
20X-RAY DIFFRACTION20DD86 - 97108 - 119
21X-RAY DIFFRACTION21EE1 - 2223 - 44
22X-RAY DIFFRACTION22EE23 - 4745 - 69
23X-RAY DIFFRACTION23EE48 - 5870 - 80
24X-RAY DIFFRACTION24EE59 - 6781 - 89
25X-RAY DIFFRACTION25EE68 - 9590 - 117
26X-RAY DIFFRACTION26FF-1 - 1221 - 34
27X-RAY DIFFRACTION27FF13 - 2335 - 45
28X-RAY DIFFRACTION28FF24 - 3946 - 61
29X-RAY DIFFRACTION29FF40 - 8562 - 107
30X-RAY DIFFRACTION30FF86 - 94108 - 116
31X-RAY DIFFRACTION31GG-1 - 1221 - 34
32X-RAY DIFFRACTION32GG13 - 4035 - 62
33X-RAY DIFFRACTION33GG41 - 6563 - 87
34X-RAY DIFFRACTION34GG66 - 8488 - 106
35X-RAY DIFFRACTION35GG85 - 97107 - 119
36X-RAY DIFFRACTION36HH-1 - 2121 - 43
37X-RAY DIFFRACTION37HH22 - 5544 - 77
38X-RAY DIFFRACTION38HH56 - 6678 - 88
39X-RAY DIFFRACTION39HH67 - 8789 - 109
40X-RAY DIFFRACTION40HH88 - 97110 - 119

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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

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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

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