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- PDB-5er6: Crystal structure of an oxidoreductase from Brucella ovis -

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Basic information

Entry
Database: PDB / ID: 5er6
TitleCrystal structure of an oxidoreductase from Brucella ovis
ComponentsOxidoreductase, short chain dehydrogenase/reductase family
KeywordsOXIDOREDUCTASE / SSGCID / short chain dehydrogenase/reductase family / Brucella ovis / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homology
Function and homology information


oxidoreductase activity
Similarity search - Function
Short-chain dehydrogenase/reductase, conserved site / Short-chain dehydrogenases/reductases family signature. / Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / Oxidoreductase, short chain dehydrogenase/reductase family
Similarity search - Component
Biological speciesBrucella ovis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.55 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: to be published
Title: Crystal structure of an oxidoreductase from Brucella ovis
Authors: Mayclin, S.J. / Abendroth, J. / Lorimer, D.D. / Edwards, T.E.
History
DepositionNov 13, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 25, 2015Provider: repository / Type: Initial release
Revision 1.1Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Oxidoreductase, short chain dehydrogenase/reductase family
B: Oxidoreductase, short chain dehydrogenase/reductase family
C: Oxidoreductase, short chain dehydrogenase/reductase family
D: Oxidoreductase, short chain dehydrogenase/reductase family
hetero molecules


Theoretical massNumber of molelcules
Total (without water)103,86318
Polymers103,0184
Non-polymers84514
Water20,3211128
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area15660 Å2
ΔGint-81 kcal/mol
Surface area30360 Å2
MethodPISA
Unit cell
Length a, b, c (Å)52.010, 94.810, 99.490
Angle α, β, γ (deg.)90.000, 99.540, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Oxidoreductase, short chain dehydrogenase/reductase family /


Mass: 25754.584 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Brucella ovis (strain ATCC 25840 / 63/290 / NCTC 10512) (bacteria)
Strain: ATCC 25840 / 63/290 / NCTC 10512 / Gene: BOV_A0028 / Plasmid: BrovA.00010.a.B1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A0A0H3ATY4
#2: Chemical
ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H3O2
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C2H6O2
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1128 / 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: 2.36 Å3/Da / Density % sol: 48 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: JCSG+ H10: 200mM Ammonium sulfate, 100mM BIS-Tris pH5.5 25% PEG3350; BrovA.00010.a.B1.PS02326 at 24.76mg/Ml; 15% EG; tray 261921h10; puck ixr1-8

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97856 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jul 1, 2015
RadiationMonochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97856 Å / Relative weight: 1
ReflectionResolution: 1.55→50 Å / Num. obs: 135447 / % possible obs: 98.3 % / Observed criterion σ(I): -3 / Redundancy: 4.26 % / Biso Wilson estimate: 12.79 Å2 / Rmerge F obs: 0.997 / Rmerge(I) obs: 0.078 / Rrim(I) all: 0.089 / Χ2: 0.997 / Net I/σ(I): 12.18 / Num. measured all: 576794
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Rmerge F obsRmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsRrim(I) all% possible all
1.55-1.594.290.8030.5262.88422771016198450.60196.9
1.59-1.630.8560.443.4141276991896180.50497
1.63-1.680.8820.374.0740181961593700.42397.5
1.68-1.730.9170.3044.8939055931990960.34797.6
1.73-1.790.9420.2515.7838239911189010.28797.7
1.79-1.850.9610.203736930877586000.23298
1.85-1.920.9720.1638.5535465843582780.18698.1
1.92-20.9840.12610.6334400817680450.14498.4
2-2.090.9870.10612.1932827781076900.12298.5
2.09-2.190.990.08914.4231348745273570.10298.7
2.19-2.310.9920.07816.130049715070630.08998.8
2.31-2.450.9930.07117.3528349670566570.08199.3
2.45-2.620.9940.06518.7626679634662980.07599.2
2.62-2.830.9940.0620.4224822589958600.06899.3
2.83-3.10.9950.05422.422786543754100.06299.5
3.1-3.470.9960.04924.2120540492949120.05699.7
3.47-40.9960.04626.0118096436243530.05299.8
4-4.90.9960.04227.0815309367236660.04999.8
4.9-6.930.9960.04226.6111910286228560.04899.8

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
XSCALEdata scaling
MOLREPphasing
PHENIXdev_2219refinement
PDB_EXTRACT3.15data extraction
Cootmodel building
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4GH5
Resolution: 1.55→50 Å / SU ML: 0.14 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 15.86 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.167 2000 1.48 %Random selection
Rwork0.1456 133447 --
obs0.1459 135447 98.34 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 73.84 Å2 / Biso mean: 17.8481 Å2 / Biso min: 5.27 Å2
Refinement stepCycle: final / Resolution: 1.55→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6882 0 56 1135 8073
Biso mean--35.93 32.44 -
Num. residues----969
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0067259
X-RAY DIFFRACTIONf_angle_d0.7679894
X-RAY DIFFRACTIONf_chiral_restr0.0571198
X-RAY DIFFRACTIONf_plane_restr0.0051301
X-RAY DIFFRACTIONf_dihedral_angle_d11.364320
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.55-1.58870.23331400.21399330X-RAY DIFFRACTION97
1.5887-1.63170.20141410.19299391X-RAY DIFFRACTION97
1.6317-1.67970.2381410.17859427X-RAY DIFFRACTION97
1.6797-1.73390.18891410.16749412X-RAY DIFFRACTION98
1.7339-1.79590.19061410.15739435X-RAY DIFFRACTION98
1.7959-1.86780.17621420.15429464X-RAY DIFFRACTION98
1.8678-1.95280.181420.15439502X-RAY DIFFRACTION98
1.9528-2.05570.15731430.13789526X-RAY DIFFRACTION98
2.0557-2.18450.1551440.1379573X-RAY DIFFRACTION99
2.1845-2.35320.16991440.13779602X-RAY DIFFRACTION99
2.3532-2.590.16991440.14269600X-RAY DIFFRACTION99
2.59-2.96470.16491440.14329645X-RAY DIFFRACTION99
2.9647-3.73490.15431460.13229739X-RAY DIFFRACTION100
3.7349-500.14191470.13559801X-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)
11.33531.07481.20650.9021.02341.17830.0033-0.0730.0091-0.05460.0279-0.0439-0.15420.0393-0.05440.05370.0076-0.00880.0597-0.00140.0776-22.053718.488324.2922
22.3963-0.05381.38661.75950.23671.7893-0.0102-0.03010.068-0.09130.0104-0.0067-0.2462-0.01780.00370.07340.0057-0.00530.06380.00840.0709-26.098422.509524.2618
30.6981-0.120.18732.1332-1.72883.1087-0.0811-0.04380.08210.04280.01420.0444-0.2041-0.1834-0.00720.07860.0212-0.01620.0897-0.01260.0953-28.821221.508930.863
41.3585-0.61350.73570.8849-0.39281.0721-0.0689-0.02960.17030.0973-0.0122-0.0551-0.05840.00120.05580.0546-0.0070.00390.0673-0.00680.0982-18.943611.557635.9058
50.3884-0.38360.04060.46920.17590.6651-0.00020.00130.03920.00750.0175-0.008-0.02410.0196-0.00920.0447-0.0094-0.00170.07250.01330.0924-19.13186.19629.5358
60.9858-0.16570.13841.1460.07670.96540.03480.00190.0348-0.0875-0.0114-0.0346-0.02210.0477-0.00520.0539-0.0069-0.00280.0455-0.00470.0456-14.26835.077516.9755
71.5034-0.40.2443.05190.55421.35620.0375-0.0998-0.02520.1080.0310.17180.0967-0.1513-0.06430.09380.01410.01960.09940.04290.0735-9.965-17.360852.5126
80.2635-0.32840.26480.6537-0.22710.5672-0.0589-0.0796-0.05480.11130.0720.0575-0.0203-0.064-0.00660.07240.01090.00690.08990.01420.0858-10.2855-8.222848.1428
90.6599-0.65160.23121.8904-0.13590.94110.1252-0.3241-0.04810.1793-0.07250.553-0.0436-0.43920.01460.1727-0.03950.04370.25620.01230.2975-24.7421-22.309936.1416
101.4830.15220.56181.049-0.00411.44080.0575-0.1103-0.03510.0135-0.04450.09610.1424-0.0706-0.00090.07010.00490.00750.05360.00370.0882-8.6097-19.663437.0701
111.3810.46450.31861.5608-0.04692.43210.0065-0.002-0.0227-0.1491-0.13750.1912-0.0358-0.39440.16170.12450.0198-0.04460.1359-0.05240.1088-25.7339-6.5351-1.9225
120.74010.07680.60481.4099-0.20490.8205-0.0267-0.0230.0465-0.3074-0.19950.3151-0.2007-0.34710.07720.22150.0494-0.08180.159-0.05980.1495-26.9892-4.0245-9.0134
130.72030.11230.47122.32820.25812.33950.02710.0869-0.0249-0.35210.02730.00540.36450.2944-0.08050.17710.0183-0.00710.1437-0.03450.0795-12.4929-15.1988-8.5957
140.39760.46060.78283.2243-0.93032.7938-0.1050.1995-0.0186-0.45730.102-0.147-0.16730.227-0.00220.1767-0.03370.01320.1372-0.01630.1016-13.2589-2.2001-8.4412
150.5552-0.1962-0.15551.3979-0.78361.92840.02040.0009-0.1146-0.06090.01260.12230.1539-0.0318-0.04020.1059-0.0043-0.01970.1098-0.01890.1087-15.5899-16.68076.4375
161.68810.76080.06513.6123-0.43041.54820.0063-0.0114-0.0393-0.09370.0037-0.0229-0.0160.15240.01630.0562-0.00170.0010.0721-0.00870.0308-9.1824-5.05878.8709
171.0747-0.3431-0.57091.6733-0.58630.869-0.1420.2077-0.326-0.15120.06420.45740.2936-0.27330.0470.1746-0.0643-0.02050.1699-0.02340.3133-31.9394-13.538218.6708
180.94450.1329-0.3831.2322-0.53611.8584-0.01250.0341-0.0937-0.0656-0.01280.11350.0401-0.13190.02040.06630.0078-0.01780.0667-0.0250.0895-22.676-1.627412.5675
190.79440.15760.19661.7242-0.78060.44580.03420.0746-0.0241-0.1532-0.0261-0.19940.26260.2865-0.00060.17910.08580.01210.1443-0.00940.14176.4244-35.001823.7861
200.9821-0.6757-0.18490.8215-0.31860.83480.0435-0.0235-0.1487-0.1433-0.0216-0.03030.4040.26-0.02990.30180.1125-0.00250.177-0.02320.19863.5781-39.383317.8465
210.5484-0.63580.38281.5903-0.57821.14640.07640.0946-0.0734-0.227-0.1263-0.18950.26940.21090.08910.15570.0338-0.00050.1272-0.02380.1299-2.0939-26.58711.5673
220.32320.32970.10483.3997-0.82011.2280.06710.0128-0.0675-0.033-0.00520.13230.17010.029-0.0430.08360.0204-0.0140.0781-0.00750.096-6.5989-24.550919.0227
230.342-0.02910.3921.07040.21061.18350.00570.044-0.0391-0.1536-0.0022-0.03230.03830.1017-0.03390.07670.01750.01350.08870.01210.1099-3.4598-17.762723.7417
240.6272-0.17780.24631.3674-0.20110.80560.01-0.0084-0.1279-0.01370.0137-0.08210.10950.0424-0.0240.06070.01590.00770.06040.0010.0877-2.5236-20.845131.0869
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 9 through 24 )A0
2X-RAY DIFFRACTION2chain 'A' and (resid 25 through 47 )A0
3X-RAY DIFFRACTION3chain 'A' and (resid 48 through 74 )A0
4X-RAY DIFFRACTION4chain 'A' and (resid 75 through 109 )A0
5X-RAY DIFFRACTION5chain 'A' and (resid 110 through 205 )A0
6X-RAY DIFFRACTION6chain 'A' and (resid 206 through 250 )A0
7X-RAY DIFFRACTION7chain 'B' and (resid 8 through 24 )B0
8X-RAY DIFFRACTION8chain 'B' and (resid 25 through 184 )B0
9X-RAY DIFFRACTION9chain 'B' and (resid 185 through 215 )B0
10X-RAY DIFFRACTION10chain 'B' and (resid 216 through 250 )B0
11X-RAY DIFFRACTION11chain 'C' and (resid 9 through 24 )C0
12X-RAY DIFFRACTION12chain 'C' and (resid 25 through 60 )C0
13X-RAY DIFFRACTION13chain 'C' and (resid 61 through 74 )C0
14X-RAY DIFFRACTION14chain 'C' and (resid 75 through 89 )C0
15X-RAY DIFFRACTION15chain 'C' and (resid 90 through 160 )C0
16X-RAY DIFFRACTION16chain 'C' and (resid 161 through 184 )C0
17X-RAY DIFFRACTION17chain 'C' and (resid 185 through 215 )C0
18X-RAY DIFFRACTION18chain 'C' and (resid 216 through 250 )C0
19X-RAY DIFFRACTION19chain 'D' and (resid 9 through 47 )D0
20X-RAY DIFFRACTION20chain 'D' and (resid 48 through 74 )D0
21X-RAY DIFFRACTION21chain 'D' and (resid 75 through 123 )D0
22X-RAY DIFFRACTION22chain 'D' and (resid 124 through 160 )D0
23X-RAY DIFFRACTION23chain 'D' and (resid 161 through 215 )D0
24X-RAY DIFFRACTION24chain 'D' and (resid 216 through 250 )D0

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