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- PDB-4yqz: Crystal Structure of a putative oxidoreductase from Thermus Therm... -

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Basic information

Entry
Database: PDB / ID: 4yqz
TitleCrystal Structure of a putative oxidoreductase from Thermus Thermophilus HB27 (TT_P0034, TARGET EFI-513932) in its APO form
ComponentsPutative oxidoreductase
KeywordsOXIDOREDUCTASE / ENZYME FUNCTION INITIATIVE / EFI / Structural Genomics
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
Putative oxidoreductase
Similarity search - Component
Biological speciesThermus thermophilus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.807 Å
AuthorsYadava, U. / Vetting, M.W. / Al Obaidi, N.F. / Toro, R. / Morisco, L.L. / Benach, J. / Koss, J. / Wasserman, S.R. / Attonito, J.D. / Scott Glenn, A. ...Yadava, U. / Vetting, M.W. / Al Obaidi, N.F. / Toro, R. / Morisco, L.L. / Benach, J. / Koss, J. / Wasserman, S.R. / Attonito, J.D. / Scott Glenn, A. / Chamala, S. / Chowdhury, S. / Lafleur, J. / Love, J. / Seidel, R.D. / Whalen, K.L. / Gerlt, J.A. / Almo, S.C. / Enzyme Function Initiative (EFI)
CitationJournal: To be published
Title: Crystal Structure of a putative oxidoreductase from Thermus Thermophilus HB27 (TT_P0034, TARGET EFI-513932) in its APO form
Authors: Yadava, U. / Vetting, M.W. / Al Obaidi, N.F. / Toro, R. / Morisco, L.L. / Benach, J. / Koss, J. / Wasserman, S.R. / Attonito, J.D. / Scott Glenn, A. / Chamala, S. / Chowdhury, S. / Lafleur, ...Authors: Yadava, U. / Vetting, M.W. / Al Obaidi, N.F. / Toro, R. / Morisco, L.L. / Benach, J. / Koss, J. / Wasserman, S.R. / Attonito, J.D. / Scott Glenn, A. / Chamala, S. / Chowdhury, S. / Lafleur, J. / Love, J. / Seidel, R.D. / Whalen, K.L. / Gerlt, J.A. / Almo, S.C. / Enzyme Function Initiative (EFI)
History
DepositionMar 13, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 25, 2015Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Putative oxidoreductase
B: Putative oxidoreductase
C: Putative oxidoreductase
D: Putative oxidoreductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)110,0945
Polymers110,0584
Non-polymers351
Water13,097727
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area12150 Å2
ΔGint-110 kcal/mol
Surface area33250 Å2
MethodPISA
Unit cell
Length a, b, c (Å)76.436, 65.752, 85.759
Angle α, β, γ (deg.)90.000, 95.430, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Putative oxidoreductase /


Mass: 27514.561 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thermus thermophilus (bacteria) / Strain: HB27 / ATCC BAA-163 / DSM 7039 / Gene: TT_P0034 / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q746L9
#2: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 727 / 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: 1.95 Å3/Da / Density % sol: 37.08 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Protein, 10mM NAD; Reservoir (0.2 M Calcium chloride, 0.1M Tris: HCl, pH 8.50, 25%(w/v) PEG 4000); Cryoprotection (20% Diethylene glycol, 80% Reservoir)

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 31-ID / Wavelength: 0.9793 Å
DetectorType: RAYONIX MX225HE / Detector: CCD / Date: Feb 24, 2015 / Details: MIRRORS
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 1.8→100 Å / Num. obs: 76823 / % possible obs: 99.2 % / Redundancy: 7.5 % / Biso Wilson estimate: 18.63 Å2 / Rmerge(I) obs: 0.066 / Rpim(I) all: 0.026 / Rrim(I) all: 0.069 / Χ2: 0.889 / Net I/av σ(I): 26.007 / Net I/σ(I): 9.8 / Num. measured all: 573677
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allCC1/2Rpim(I) allΧ2% possible allRrim(I) all
1.8-1.837.20.93537940.8020.370.82298.8
1.83-1.867.20.84438150.8390.3330.83298.90.908
1.86-1.97.20.65838060.8850.260.842990.708
1.9-1.947.30.52438040.920.2060.862990.564
1.94-1.987.30.42638310.9450.1670.85299.10.458
1.98-2.037.40.34138190.9560.1330.84899.10.366
2.03-2.087.40.28538120.9680.1110.85999.20.306
2.08-2.137.50.23938170.9770.0930.87199.20.256
2.13-2.27.50.18738410.9830.0730.85899.40.2
2.2-2.277.50.1638340.990.0620.88499.40.172
2.27-2.357.60.13238310.990.0510.87699.60.141
2.35-2.447.60.11738720.9920.0450.86699.70.126
2.44-2.557.60.10438210.9930.040.86999.70.112
2.55-2.697.60.09338610.9940.0360.93199.80.099
2.69-2.867.60.08838770.9940.0341.07499.80.094
2.86-3.087.60.0838650.9940.0311.3011000.086
3.08-3.397.60.06538920.9960.0251.2451000.07
3.39-3.887.60.04639100.9970.0180.8311000.05
3.88-4.897.60.03638980.9980.0140.6231000.039
4.89-1007.40.03738230.9960.0150.59195.30.04

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Processing

Software
NameVersionClassification
HKL-2000data scaling
PHENIX(phenix.refine: 1.9_1692)refinement
PDB_EXTRACT3.15data extraction
HKL-3000data reduction
PHENIXphasing
RefinementMethod to determine structure: SAD / Resolution: 1.807→25.091 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.99 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2095 3638 5.02 %
Rwork0.1643 68877 -
obs0.1666 72515 93.3 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 194.05 Å2 / Biso mean: 26.8934 Å2 / Biso min: 7.17 Å2
Refinement stepCycle: final / Resolution: 1.807→25.091 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6852 0 1 732 7585
Biso mean--32.36 34.54 -
Num. residues----933
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0076958
X-RAY DIFFRACTIONf_angle_d1.0789407
X-RAY DIFFRACTIONf_chiral_restr0.0431091
X-RAY DIFFRACTIONf_plane_restr0.0051234
X-RAY DIFFRACTIONf_dihedral_angle_d13.5542533
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 26

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.8069-1.83070.2902660.21321507157352
1.8307-1.85570.26091010.21151909201068
1.8557-1.88220.22181030.20532063216673
1.8822-1.91030.24881320.20312255238780
1.9103-1.94020.24561370.20742374251184
1.9402-1.9720.24741320.20642532266491
1.972-2.0060.26181430.19382744288796
2.006-2.04240.25251410.19242793293499
2.0424-2.08170.25391670.18692779294699
2.0817-2.12410.24271650.17972798296399
2.1241-2.17030.2181440.16732792293699
2.1703-2.22080.23011410.16992809295099
2.2208-2.27630.21441370.16472840297799
2.2763-2.33780.20221530.16342790294399
2.3378-2.40650.2171510.15952831298299
2.4065-2.48410.20961610.17112744290599
2.4841-2.57280.23061530.1622807296099
2.5728-2.67570.21281400.17232810295099
2.6757-2.79730.21781610.17482803296499
2.7973-2.94460.20531400.1712832297299
2.9446-3.12880.19121530.16412806295999
3.1288-3.36980.17461320.160428602992100
3.3698-3.7080.22631520.148628352987100
3.708-4.24230.17711550.132728643019100
4.2423-5.33640.16981430.13928813024100
5.3364-25.09320.19591350.16462819295495
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)
11.9084-0.2638-1.08322.29390.60533.93980.109-0.2135-0.0230.32930.01240.31990.0516-0.2247-0.01860.15350.01790.05120.22340.0030.242922.361639.533362.6219
21.5705-1.4759-0.11342.11981.70353.49450.02230.0103-0.05390.10950.00530.34160.2524-0.4410.05230.0913-0.03070.00690.18220.02530.270621.603933.142159.5483
30.8907-0.19-0.12231.2322-1.21312.82170.1340.0988-0.1968-0.14540.1450.48950.2261-0.40150.0970.0881-0.00340.00950.25770.02140.355818.165337.810153.2681
41.90780.4885-0.64141.1127-0.33181.33120.0710.30840.224-0.1707-0.08480.3133-0.1092-0.1450.01450.15140.0779-0.03240.19070.03650.237226.769248.444647.6895
50.51570.3930.14470.4439-0.20970.6937-0.01430.1179-0.0509-0.0078-0.02640.154-0.1191-0.0680.02850.0831-0.0128-0.00240.1331-0.01620.132435.026938.200350.7367
62.4035-1.0157-1.86511.57050.55822.5882-0.0130.34750.0606-0.1693-0.06020.2909-0.2847-0.19690.01620.11150.0153-0.02390.19110.03290.149141.713438.797542.2213
71.3009-0.35310.54482.84481.1382.93260.0899-0.10870.46160.4021-0.1280.3061-0.01680.08340.00990.18120.02260.06010.1317-0.0080.329833.963350.398256.9098
81.4713-0.4114-0.45750.279-0.10090.8384-0.0044-0.19240.10480.03990.1565-0.173-0.01410.039-0.07540.1459-0.00830.01820.1347-0.01840.156540.593533.11956.6503
90.9316-0.0727-0.35341.62131.26552.42790.02930.080.12350.0349-0.16990.2512-0.1635-0.15150.00710.0863-0.02180.02230.1012-0.01790.12743.093741.515357.4525
100.89640.49880.33671.70491.10061.75270.07940.09230.00070.0279-0.05080.07940.042-0.2011-0.04090.1252-0.00770.01530.1324-0.01260.173233.195629.507554.711
110.76090.27981.33080.87221.04093.6827-0.18860.4914-0.5608-0.14680.0355-0.12170.39650.184-0.01940.3943-0.03830.02150.2194-0.06340.422833.821814.417954.017
120.7767-0.00840.16331.1760.09330.71370.0091-0.1233-0.06430.06060.0310.0640.055-0.0573-0.05750.11930.00910.02890.13930.01750.141534.570331.822966.1726
131.40450.6376-0.07581.1293-0.08321.29840.04580.1870.1159-0.0433-0.0054-0.1117-0.0890.1246-0.04850.0863-0.01680.02190.18620.02260.113470.718642.219940.9986
141.31340.24290.0711.1078-0.18940.78390.01280.1430.1123-0.0380.02260.0027-0.030.0188-0.04220.0781-0.01850.00610.11110.00640.09655639.11547.2731
151.44010.22240.20350.7012-0.25711.3646-0.0093-0.03950.26870.1433-0.01520.0672-0.3640.0718-0.00970.1804-0.0299-0.00550.117-0.01450.136265.865442.85158.9243
161.70771.2662-0.52833.589-0.68341.99250.0071-0.0670.0981-0.15560.2496-0.2304-0.00640.2491-0.06170.146-0.0334-0.07410.2014-00.230481.547429.642469.0713
173.27361.84970.12093.2306-0.53591.313-0.02460.109-0.2713-0.0588-0.0058-0.32740.2060.3461-0.01680.11930.0717-0.11550.2354-0.00450.177280.806523.234765.6162
180.59140.0668-0.10520.856-0.20940.9392-0.0018-0.2114-0.33980.1508-0.013-0.33290.1160.38570.00590.20020.0468-0.14430.31420.05430.291980.845321.270678.7769
190.72240.0036-0.14010.712-0.11910.8931-0.0245-0.185-0.11160.32360.0565-0.1025-0.09710.0643-0.01930.21370.01-0.06740.12790.00990.095565.067525.580676.6287
201.2975-0.13820.03750.7039-0.04731.49-0.0011-0.0759-0.4190.1553-0.1379-0.00490.5590.08640.00250.28850.01810.01870.12540.00940.218366.927815.18260.8637
210.9707-0.071-0.02461.25220.31781.1757-0.053-0.07-0.04140.0969-0.0033-0.00730.06060.12970.05580.1036-0.015-0.02960.11790.00070.101368.60230.202761.7606
221.94990.40080.96811.79290.14122.1203-0.117-0.211-0.13640.19030.05920.62440.004-0.2090.0120.2158-0.0090.10560.25470.08550.37228.607422.22681.7782
233.89281.08190.75540.98420.70351.85750.0001-0.22130.03790.3029-0.06330.44080.0407-0.276-0.07290.21410.0160.23020.23020.06640.294629.558928.524384.9105
240.1708-0.10480.17040.1255-0.09120.18540.0218-0.2938-0.03990.4580.1070.3292-0.0221-0.10540.30450.52050.08870.29860.33880.22030.271635.755718.409391.6247
250.6644-0.3327-0.37660.3159-0.17531.0255-0.0199-0.3374-0.01780.31520.07790.1554-0.0291-0.1135-0.06310.28330.07430.090.16730.05330.146445.410324.525384.862
263.2761.20090.25640.8977-0.0260.5258-0.0081-0.393-0.03130.43280.0042-0.0313-0.03610.06450.01270.32290.03410.00910.23250.03890.089655.667424.635688.5083
271.95731.10810.99272.48950.97612.3708-0.1649-0.0522-0.1293-0.00510.05630.34870.0770.01510.02740.2611-0.00010.05150.15870.09450.305442.296612.285779.6823
282.1361.12620.01961.6277-0.27360.764-0.1601-0.00110.0550.14480.262-0.0123-0.08480.0528-0.0340.19740.01090.01830.1288-0.00160.15746.543330.001876.9344
291.79080.75460.89681.61190.96761.90070.1295-0.2222-0.11580.3129-0.03870.1260.1819-0.0707-0.04610.18810.01820.01740.13280.04840.113148.661721.441174.6307
300.4048-0.324-0.3022.81521.73831.85940.0552-0.33670.02560.17010.0765-0.2532-0.0137-0.0609-0.02520.18360.0223-0.00320.17140.01630.159841.452733.044283.1917
311.30050.7070.62271.69550.6441.2456-0.1509-0.1740.19930.1560.1640.0426-0.24690.11210.03050.23990.00950.03290.1878-0.00450.192938.225541.388181.0656
320.3982-0.342-0.17721.12080.1031.03990.0987-0.0908-0.0070.1176-0.03390.1014-0.02770.072-0.07080.1359-0.01160.02350.17220.01940.173238.87730.803269.7637
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 15 )A0
2X-RAY DIFFRACTION2chain 'A' and (resid 16 through 27 )A0
3X-RAY DIFFRACTION3chain 'A' and (resid 28 through 47 )A0
4X-RAY DIFFRACTION4chain 'A' and (resid 48 through 65 )A0
5X-RAY DIFFRACTION5chain 'A' and (resid 66 through 88 )A0
6X-RAY DIFFRACTION6chain 'A' and (resid 89 through 100 )A0
7X-RAY DIFFRACTION7chain 'A' and (resid 101 through 117 )A0
8X-RAY DIFFRACTION8chain 'A' and (resid 118 through 137 )A0
9X-RAY DIFFRACTION9chain 'A' and (resid 138 through 161 )A0
10X-RAY DIFFRACTION10chain 'A' and (resid 162 through 183 )A0
11X-RAY DIFFRACTION11chain 'A' and (resid 184 through 202 )A0
12X-RAY DIFFRACTION12chain 'A' and (resid 203 through 234 )A0
13X-RAY DIFFRACTION13chain 'B' and (resid 1 through 64 )B0
14X-RAY DIFFRACTION14chain 'B' and (resid 65 through 161 )B0
15X-RAY DIFFRACTION15chain 'B' and (resid 162 through 234 )B0
16X-RAY DIFFRACTION16chain 'C' and (resid 1 through 15 )C0
17X-RAY DIFFRACTION17chain 'C' and (resid 16 through 27 )C0
18X-RAY DIFFRACTION18chain 'C' and (resid 28 through 63 )C0
19X-RAY DIFFRACTION19chain 'C' and (resid 64 through 161 )C0
20X-RAY DIFFRACTION20chain 'C' and (resid 162 through 202 )C0
21X-RAY DIFFRACTION21chain 'C' and (resid 203 through 234 )C0
22X-RAY DIFFRACTION22chain 'D' and (resid 1 through 15 )D0
23X-RAY DIFFRACTION23chain 'D' and (resid 16 through 27 )D0
24X-RAY DIFFRACTION24chain 'D' and (resid 28 through 65 )D0
25X-RAY DIFFRACTION25chain 'D' and (resid 66 through 88 )D0
26X-RAY DIFFRACTION26chain 'D' and (resid 89 through 100 )D0
27X-RAY DIFFRACTION27chain 'D' and (resid 101 through 117 )D0
28X-RAY DIFFRACTION28chain 'D' and (resid 118 through 137 )D0
29X-RAY DIFFRACTION29chain 'D' and (resid 138 through 161 )D0
30X-RAY DIFFRACTION30chain 'D' and (resid 162 through 184 )D0
31X-RAY DIFFRACTION31chain 'D' and (resid 185 through 214 )D0
32X-RAY DIFFRACTION32chain 'D' and (resid 215 through 234 )D0

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