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- PDB-7c10: Dithiol cGrx1 -

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Basic information

Entry
Database: PDB / ID: 7c10
TitleDithiol cGrx1
ComponentsGlutaredoxin
KeywordsOXIDOREDUCTASE / glutaredoxin-1 / Grx1 / domain-swapping
Function / homologyGlutaredoxin / Glutaredoxin / Glutaredoxin domain profile. / cell redox homeostasis / Thioredoxin-like superfamily / electron transfer activity / Glutaredoxin
Function and homology information
Biological speciesAlkaliphilus oremlandii (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.806 Å
AuthorsLee, K. / Hwang, K.Y.
Funding support Korea, Republic Of, 2items
OrganizationGrant numberCountry
National Research Foundation (NRF, Korea)2018R1A44A1022589 Korea, Republic Of
National Research Foundation (NRF, Korea)2020R1A2C2005670 Korea, Republic Of
CitationJournal: Iucrj / Year: 2020
Title: Monothiol and dithiol glutaredoxin-1 from clostridium oremlandii: identification of domain-swapped structures by NMR, X-ray crystallography and HDX mass spectrometry.
Authors: Lee, K. / Yeo, K.J. / Choi, S.H. / Lee, E.H. / Kim, B.K. / Kim, S. / Cheong, H.-K. / Lee, W.-K. / Kim, H.-Y. / Hwang, E. / Woo, J.R. / Lee, S.-J. / Hwang, K.Y.
History
DepositionMay 2, 2020Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Nov 18, 2020Provider: repository / Type: Initial release
Revision 1.1Nov 29, 2023Group: 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Glutaredoxin
B: Glutaredoxin
C: Glutaredoxin
D: Glutaredoxin
E: Glutaredoxin


Theoretical massNumber of molelcules
Total (without water)48,4305
Polymers48,4305
Non-polymers00
Water00
1
A: Glutaredoxin


Theoretical massNumber of molelcules
Total (without water)9,6861
Polymers9,6861
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Glutaredoxin


Theoretical massNumber of molelcules
Total (without water)9,6861
Polymers9,6861
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Glutaredoxin


Theoretical massNumber of molelcules
Total (without water)9,6861
Polymers9,6861
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Glutaredoxin


Theoretical massNumber of molelcules
Total (without water)9,6861
Polymers9,6861
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Glutaredoxin


Theoretical massNumber of molelcules
Total (without water)9,6861
Polymers9,6861
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)93.420, 61.105, 93.940
Angle α, β, γ (deg.)90.000, 104.240, 90.000
Int Tables number5
Space group name H-MC121

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Components

#1: Protein
Glutaredoxin


Mass: 9686.062 Da / Num. of mol.: 5 / Mutation: U13C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Alkaliphilus oremlandii (strain OhILAs) (bacteria)
Strain: OhILAs / Gene: Clos_2129 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A8MIN3

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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: 2.68 Å3/Da / Density % sol: 54.16 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 0.1M sodium phosphate/citric acid pH4.2, 0.2M Lithium sulfate, 20% PEG 1000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PAL/PLS / Beamline: 5C (4A) / Wavelength: 1 Å
DetectorType: DECTRIS EIGER2 X 9M / Detector: PIXEL / Date: Jul 3, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.8→50 Å / Num. obs: 12448 / % possible obs: 98.1 % / Redundancy: 5.7 % / Rmerge(I) obs: 0.047 / Rpim(I) all: 0.02 / Rrim(I) all: 0.051 / Χ2: 2.84 / Net I/σ(I): 33.7 / Num. measured all: 71066
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.8-2.854.20.1265800.9850.0640.1421.91895.1
2.85-2.94.50.1126340.9890.0550.1252.01596.4
2.9-2.964.70.1075960.9920.0510.1192.00997.4
2.96-3.024.80.0996100.9930.0460.1092.15197.3
3.02-3.085.10.0946360.9940.0430.1032.44598.3
3.08-3.155.40.085730.9960.0360.0882.48997.6
3.15-3.235.40.0756440.9950.0340.0832.46999.1
3.23-3.325.70.0686280.9970.0290.0742.65898.9
3.32-3.425.80.0676180.9980.0290.0732.79499
3.42-3.535.90.066260.9970.0260.0663.10198.7
3.53-3.6560.0576260.9980.0250.0633.20999.5
3.65-3.86.10.0586320.9970.0250.0633.52598.4
3.8-3.9760.0516410.9980.0220.0563.45899.5
3.97-4.186.10.0496050.9960.0210.0543.56199.7
4.18-4.446.30.0476410.9980.020.0523.61899.1
4.44-4.796.30.0446280.9970.0190.0483.44698.9
4.79-5.276.30.0386310.9980.0160.0412.90299.4
5.27-6.036.30.0366430.9990.0150.0392.70799.4
6.03-7.596.90.0346510.9990.0140.0372.57199.7
7.59-506.30.036050.9990.0130.0332.49690.2

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
HKL-2000data scaling
PDB_EXTRACT3.25data extraction
HKL-2000data reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4TR1
Resolution: 2.806→37.069 Å / SU ML: 0.34 / Cross valid method: THROUGHOUT / σ(F): 1.66 / Phase error: 28.01
RfactorNum. reflection% reflection
Rfree0.2754 1245 10.01 %
Rwork0.2192 --
obs0.2248 12443 97.87 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 164.92 Å2 / Biso mean: 67.4209 Å2 / Biso min: 23.95 Å2
Refinement stepCycle: final / Resolution: 2.806→37.069 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2918 0 0 0 2918
Num. residues----369
LS refinement shell

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

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.8065-2.91880.30181310.2718117694
2.9188-3.05160.34871350.2733122598
3.0516-3.21240.29111400.2557124598
3.2124-3.41350.26331370.251123899
3.4135-3.67680.26161390.224125699
3.6768-4.04650.26551400.2141124799
4.0465-4.6310.2561400.1827126999
4.631-5.83090.23561420.1902127699
5.8309-37.0690.31871410.2229126696
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)
15.3782-4.3837-2.10848.2279-1.35284.1945-0.01070.6467-0.3872-0.2792-0.24870.4406-0.32430.45120.27220.3355-0.1049-0.05610.5742-0.04310.3365.82653.465928.5508
23.1153-3.3866-0.16377.5716-2.25992.124-0.6004-0.09690.76430.0794-0.1359-1.4815-0.57320.81890.4460.37840.0601-0.07231.01440.11330.56611.9754.318929.1016
35.4257-2.7802-0.19163.7485-0.18987.6944-0.03870.2295-0.7808-0.03180.1697-0.48170.13132.2402-0.00860.40310.0578-0.0630.78520.05920.551117.263-5.398737.3911
49.21690.17793.25964.8223-5.54027.5850.29250.25680.2913-0.145-0.4328-0.09690.00221.07260.04490.2655-0.07410.04760.5538-0.06840.27888.0647-2.259436.9071
55.0851-4.06223.8323.5323-2.91943.04120.3717-1.9649-0.43120.89-0.25220.2220.8004-1.29310.03980.392-0.02240.0570.75360.01790.49763.64352.49438.9544
63.1563-3.05133.62373.0298-3.5674.31770.7737-0.45830.59780.8443-0.08081.6262-0.1798-3.0537-0.6960.553-0.01430.08620.881-0.14820.6575-2.73718.368437.3047
73.7052-2.9741-1.62283.84213.57016.48660.0214-0.4829-0.50650.51450.1572-0.7391.05381.0356-0.37020.5470.61690.1486-0.0007-0.3870.48044.533-22.951229.167
80.69670.8275-1.70119.0236-0.65864.9721-0.33150.3740.1864-0.98560.19050.1392-0.0915-0.41010.23490.39270.1458-0.00830.5496-0.14710.4363-3.6725-16.461833.3817
92.072-1.2393.88237.4441-3.28048.69330.67050.3239-1.4318-0.5888-0.4363-0.62622.18770.4596-0.20080.65730.1311-0.01090.5361-0.21330.5669-0.1659-25.386631.8325
107.8130.5815-4.82664.04190.52287.5539-0.5268-0.5103-1.57290.9698-0.1829-1.08440.80411.37840.67870.43230.3192-0.070.8554-0.06160.658714.3931-17.29332.7031
115.99132.3214-3.07541.9847-3.20599.0109-0.08880.4154-0.3661-0.698-0.3584-0.54240.7897-0.13810.11460.51190.1603-0.04780.6101-0.08890.41247.1968-16.408725.8843
123.44253.1248-1.33713.81160.10372.44730.59011.0643-1.821-1.7436-0.52-0.8292-0.6413-0.02040.13890.75410.0958-0.07620.856-0.02170.88562.4071-18.67621.33
132.12742.24791.38957.5905-3.87716.5649-0.92931.1665-0.0151-1.98520.46050.883-1.3513-0.76960.42750.98640.0162-0.15370.9651-0.18490.5227-5.4765-20.131118.9933
143.8401-0.40352.73276.3450.79142.6723-0.1268-0.6670.5017-0.48820.03580.0245-0.5437-0.8506-0.06550.47250.13520.02260.48190.1080.3271-0.959-19.369547.1171
159.7184-1.7053.18697.3107-0.90977.8745-0.02980.31660.3208-1.13380.12330.4874-0.09920.5875-0.16940.3370.0192-0.05370.50440.08320.30091.3962-9.995144.9519
163.4712.57171.72465.76454.5836.0957-0.38680.388-0.91760.06030.6735-0.85610.40541.5967-0.09660.60770.182-0.17530.4474-0.08390.60153.1628-20.357145.9158
178.33675.8619-4.02364.6759-3.82833.9076-0.89830.6938-1.7896-0.16480.57971.50111.42130.09630.04780.87630.1596-0.07240.2987-0.00440.8207-5.141-30.83550.5673
185.4506-1.3457-2.03638.5917-6.04237.38660.03-0.604-0.8555-0.39990.21180.24031.890.7147-0.27340.29010.1132-0.07050.4195-0.06380.4108-5.8622-21.58552.3883
197.98372.64650.26474.17385.23127.98220.0992-1.56880.23852.143-0.1928-0.6770.68920.2243-0.05560.39460.0971-0.18220.89050.1830.8943-3.5371-16.601256.3874
203.52623.41050.26023.60481.54055.6788-0.2602-2.0126-0.16620.43090.7249-0.224-2.1283-2.509-0.37670.8340.26010.09821.00570.23030.6797-0.7854-8.148657.5819
212.9248-2.0809-0.36558.9176-0.4195.00260.02650.3186-0.03330.1813-0.5689-0.18320.3620.37990.52370.41320.0001-0.03320.9042-0.02030.352413.0043-0.977216.7605
229.27024.7092-1.36057.6669-1.72725.39-0.17240.27260.385-0.38860.1202-0.45110.05971.54990.05690.423-0.0203-0.03571.14080.0350.471315.39815.43658.1574
231.7597-2.17510.12754.779-4.91142.01571.24131.8872-0.7928-2.495-1.2672-0.09050.362-1.32140.36970.56020.27010.43571.5108-0.08480.466813.4064-9.75784.3954
242.46661.3706-2.7974.70042.89499.1489-0.03750.1556-0.632-0.7776-0.25310.1376-0.9476-1.03590.30050.62880.124-0.06160.7964-0.08650.4421-4.207410.33625.2334
259.21162.69232.33447.1186-4.85745.3423-0.85281.26431.29970.94510.5610.348-1.931-1.2439-0.10890.61140.05280.04661.0662-0.10340.3994-7.952516.41094.7709
268.54340.2918-1.68782.58840.15238.2664-0.5564-0.99061.0763-0.4083-0.0508-0.4356-1.91381.40250.6990.9705-0.2368-0.15790.77170.01190.61386.348119.754912.2679
274.25320.12482.7714.93823.4284.0383-0.69850.02010.93181.88320.1591-1.1404-0.87540.01080.33110.72-0.0775-0.17630.5661-0.04290.4063.014112.358815.6967
284.52365.7853-0.5659.9501-3.56733.41820.237-0.23850.49661.2232-0.34580.0638-2.1118-0.95930.08760.98980.1543-0.19970.6933-0.05030.5039-6.850814.486816.7333
294.0707-2.979-4.18129.0844-2.5329.7806-1.1239-1.59280.61091.12340.4525-0.19830.422-1.41550.47450.71710.34720.08981.1266-0.03351.0043-9.60493.334712.8948
304.6319-4.61851.86165.0413-3.38986.5381-1.6005-0.5982-0.85422.9980.43180.7143-0.67080.59250.86811.0212-0.13580.03691.2352-0.01070.6701-14.854915.3722
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 25 )A2 - 25
2X-RAY DIFFRACTION2chain 'A' and (resid 26 through 38 )A26 - 38
3X-RAY DIFFRACTION3chain 'A' and (resid 39 through 47 )A39 - 47
4X-RAY DIFFRACTION4chain 'A' and (resid 48 through 58 )A48 - 58
5X-RAY DIFFRACTION5chain 'A' and (resid 59 through 67 )A59 - 67
6X-RAY DIFFRACTION6chain 'A' and (resid 68 through 76 )A68 - 76
7X-RAY DIFFRACTION7chain 'B' and (resid 4 through 9 )B4 - 9
8X-RAY DIFFRACTION8chain 'B' and (resid 10 through 25 )B10 - 25
9X-RAY DIFFRACTION9chain 'B' and (resid 26 through 34 )B26 - 34
10X-RAY DIFFRACTION10chain 'B' and (resid 35 through 47 )B35 - 47
11X-RAY DIFFRACTION11chain 'B' and (resid 48 through 58 )B48 - 58
12X-RAY DIFFRACTION12chain 'B' and (resid 59 through 67 )B59 - 67
13X-RAY DIFFRACTION13chain 'B' and (resid 68 through 76 )B68 - 76
14X-RAY DIFFRACTION14chain 'C' and (resid 2 through 15 )C2 - 15
15X-RAY DIFFRACTION15chain 'C' and (resid 16 through 25 )C16 - 25
16X-RAY DIFFRACTION16chain 'C' and (resid 26 through 38 )C26 - 38
17X-RAY DIFFRACTION17chain 'C' and (resid 39 through 47 )C39 - 47
18X-RAY DIFFRACTION18chain 'C' and (resid 48 through 58 )C48 - 58
19X-RAY DIFFRACTION19chain 'C' and (resid 59 through 67 )C59 - 67
20X-RAY DIFFRACTION20chain 'C' and (resid 68 through 76 )C68 - 76
21X-RAY DIFFRACTION21chain 'D' and (resid 4 through 38 )D4 - 38
22X-RAY DIFFRACTION22chain 'D' and (resid 39 through 67 )D39 - 67
23X-RAY DIFFRACTION23chain 'D' and (resid 68 through 76 )D68 - 76
24X-RAY DIFFRACTION24chain 'E' and (resid 4 through 25 )E4 - 25
25X-RAY DIFFRACTION25chain 'E' and (resid 26 through 34 )E26 - 34
26X-RAY DIFFRACTION26chain 'E' and (resid 35 through 47 )E35 - 47
27X-RAY DIFFRACTION27chain 'E' and (resid 48 through 54 )E48 - 54
28X-RAY DIFFRACTION28chain 'E' and (resid 55 through 64 )E55 - 64
29X-RAY DIFFRACTION29chain 'E' and (resid 65 through 69 )E65 - 69
30X-RAY DIFFRACTION30chain 'E' and (resid 70 through 76 )E70 - 76

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