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- PDB-2be4: X-RAY STRUCTURE AN EF-HAND PROTEIN FROM DANIO RERIO Dr.36843 -

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Basic information

Entry
Database: PDB / ID: 2be4
TitleX-RAY STRUCTURE AN EF-HAND PROTEIN FROM DANIO RERIO Dr.36843
Componentshypothetical protein LOC449832
KeywordsSTRUCTURAL GENOMICS / UNKNOWN FUNCTION / Dr.36843 / BC083168 / CALICIUM BINDING / EF-HAND SUPERFAMILY / PROTEIN STRUCTURE INITIATIVE / PSI / CENTER FOR EUKARYOTIC STRUCTURAL GENOMICS / CESG
Function / homology
Function and homology information


spinal cord motor neuron differentiation / terminal bouton / brain development / synapse / dendrite / calcium ion binding / nucleus / cytosol
Similarity search - Function
Secretagogin, EF-hand domain / : / EF hand / EF-hand / Recoverin; domain 1 / EF-hand domain pair / EF-hand, calcium binding motif / EF-Hand 1, calcium-binding site / EF-hand calcium-binding domain. / EF-hand calcium-binding domain profile. ...Secretagogin, EF-hand domain / : / EF hand / EF-hand / Recoverin; domain 1 / EF-hand domain pair / EF-hand, calcium binding motif / EF-Hand 1, calcium-binding site / EF-hand calcium-binding domain. / EF-hand calcium-binding domain profile. / EF-hand domain / EF-hand domain pair / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Biological speciesDanio rerio (zebrafish)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 2.1 Å
AuthorsWesenberg, G.E. / Phillips Jr., G.N. / Han, B.W. / Bitto, E. / Bingman, C.A. / Bae, E. / Center for Eukaryotic Structural Genomics (CESG)
CitationJournal: Proteins / Year: 2009
Title: X-ray structure of Danio rerio secretagogin: A hexa-EF-hand calcium sensor.
Authors: Bitto, E. / Bingman, C.A. / Bittova, L. / Frederick, R.O. / Fox, B.G. / Phillips Jr., G.N.
History
DepositionOct 21, 2005Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 1, 2005Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.3Feb 6, 2013Group: Database references
Revision 1.4Oct 18, 2017Group: Refinement description / Category: software
Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.5Oct 30, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / 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: hypothetical protein LOC449832


Theoretical massNumber of molelcules
Total (without water)32,0501
Polymers32,0501
Non-polymers00
Water4,324240
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)47.884, 52.748, 114.364
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein hypothetical protein LOC449832


Mass: 32050.053 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Danio rerio (zebrafish) / Gene: Dr.36843, BC083168 / Plasmid: PVP 16 / Production host: Escherichia coli (E. coli) / Strain (production host): B834 P(RARE2) / References: UniProt: Q5XJX1
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 240 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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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: 46.9 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 9
Details: 10 MG/ML PROTEIN, 26% PEG 2K, 0.100 M BTP, pH 9.0, vapor diffusion, hanging drop, temperature 277K

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 0.97911, 0.96411
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 10, 2005
Details: HORIZONTAL SAGITALLY FOCUSING 2ND BENT MONOCHROMATOR CRYSTAL, VERTICAL BENT FOCUSING MIRROR
RadiationMonochromator: CRYOGENICALLY COOLED SI (220) DOUBLE BOUNCE / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
IDWavelength (Å)Relative weight
10.979111
20.964111
Reflection

D res low: 80 Å

Redundancy (%)IDNumberRmerge(I) obsΧ2D res high (Å)% possible obs
8.41173780.0931.332.198.8
7.72161590.0760.9892.1598.1
Diffraction reflection shell
Highest resolution (Å)Lowest resolution (Å)% possible obs (%)IDRmerge(I) obsChi squaredRedundancy
5.188099.110.0751.5917.7
4.115.1899.610.0651.2528.4
3.594.1199.410.0721.3578.5
3.263.5999.110.081.4468.6
3.033.2699.210.0951.8118.6
2.853.0399.110.1111.6128.6
2.712.859910.1321.5628.6
2.592.7198.610.1641.4218.7
2.492.5998.510.2081.3118.8
2.42.4999.610.2331.2418.7
2.332.49810.2661.178.7
2.262.3397.710.311.1018.6
2.22.2699.710.3691.0118.3
2.152.296.610.4350.9597.9
2.12.1598.310.510.926.9
5.38099.320.050.9817.3
4.215.399.520.050.967.8
3.684.2199.520.0561.0327.9
3.343.6899.620.0661.0498.1
3.13.3499.320.0831.0638.1
2.923.198.820.1031.0678.2
2.772.9299.420.131.0888.2
2.652.7799.320.1711.1038.2
2.552.6598.720.2231.0518.2
2.462.5598.420.2620.9348.2
2.382.4698.820.2970.938.1
2.322.389920.3380.9367.7
2.262.3295.920.3990.8397.3
2.22.2696.920.4620.8376.5
2.152.289.620.5390.8245.6
ReflectionResolution: 2.1→80 Å / Num. obs: 17378 / % possible obs: 98.8 % / Redundancy: 8.4 % / Rmerge(I) obs: 0.093 / Χ2: 1.33 / Net I/σ(I): 11.052
Reflection shellResolution: 2.1→2.15 Å / % possible obs: 98.3 % / Redundancy: 6.9 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 2.779 / Num. measured obs: 1103 / Χ2: 0.92 / % possible all: 98.3

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Phasing

PhasingMethod: MAD
Phasing MAD set

Highest resolution: 2.1 Å / Lowest resolution: 38.77 Å

IDR cullis acentricR cullis centricPower acentricPower centricReflection acentricReflection centric
ISO_10000149702245
ISO_20.7930.8271.3771.177138612128
ANO_10.62601.5680149230
ANO_20.76501.1370136720
Phasing MAD set shell
IDResolution (Å)R cullis acentricR cullis centricPower acentricPower centricReflection acentricReflection centric
ISO_19.14-38.770000136111
ISO_16.56-9.140000276115
ISO_15.38-6.560000378121
ISO_14.67-5.380000450119
ISO_14.18-4.670000523114
ISO_13.82-4.180000583114
ISO_13.54-3.820000630119
ISO_13.31-3.540000693112
ISO_13.13-3.310000734108
ISO_12.97-3.130000778104
ISO_12.83-2.97000081991
ISO_12.71-2.830000864119
ISO_12.6-2.710000903115
ISO_12.51-2.60000930115
ISO_12.42-2.510000977113
ISO_12.35-2.4200001004117
ISO_12.28-2.3500001012111
ISO_12.21-2.2800001078110
ISO_12.15-2.2100001088115
ISO_12.1-2.1500001114102
ANO_19.14-38.770.48202.07301360
ANO_16.56-9.140.42602.47902760
ANO_15.38-6.560.41202.59903780
ANO_14.67-5.380.47102.39604500
ANO_14.18-4.670.52202.13505230
ANO_13.82-4.180.48802.25305830
ANO_13.54-3.820.51502.22506300
ANO_13.31-3.540.51702.19306930
ANO_13.13-3.310.51402.08107330
ANO_12.97-3.130.5401.89507770
ANO_12.83-2.970.59701.60208170
ANO_12.71-2.830.67301.37108620
ANO_12.6-2.710.7201.22808980
ANO_12.51-2.60.77901.05909270
ANO_12.42-2.510.83400.88809710
ANO_12.35-2.420.87200.78809990
ANO_12.28-2.350.91200.673010120
ANO_12.21-2.280.95500.603010700
ANO_12.15-2.210.96600.496010840
ANO_12.1-2.150.98300.458011040
ISO_29.14-38.770.6040.7132.5861.793136111
ISO_26.56-9.140.5740.7552.6531.569276115
ISO_25.38-6.560.6510.8822.3961.534378121
ISO_24.67-5.380.6970.741.7941.255450119
ISO_24.18-4.670.7650.8171.4471.126523114
ISO_23.82-4.180.7670.7761.3130.94583114
ISO_23.54-3.820.8370.9381.240.943630119
ISO_23.31-3.540.8240.8631.1941.017693112
ISO_23.13-3.310.8470.831.2470.893734108
ISO_22.97-3.130.8630.9381.2970.786778104
ISO_22.83-2.970.8330.8591.1930.95381991
ISO_22.71-2.830.8280.8811.1250.701864119
ISO_22.6-2.710.8470.9921.1080.752903115
ISO_22.51-2.60.8581.0150.9910.555930115
ISO_22.42-2.510.8610.9910.9190.51977113
ISO_22.35-2.420.8780.930.7590.4241003117
ISO_22.28-2.350.9140.9370.6390.4821006109
ISO_22.21-2.280.9181.0450.5230.3341049104
ISO_22.15-2.210.9480.9710.4520.358103399
ISO_22.1-2.150.9621.3650.480.354969
ANO_29.14-38.770.49102.08901360
ANO_26.56-9.140.43302.65702760
ANO_25.38-6.560.4202.7903780
ANO_24.67-5.380.50402.40704500
ANO_24.18-4.670.57302.08305230
ANO_23.82-4.180.55101.98505820
ANO_23.54-3.820.61101.90806300
ANO_23.31-3.540.64801.65906930
ANO_23.13-3.310.67601.54207330
ANO_22.97-3.130.71801.25707770
ANO_22.83-2.970.80801.00208180
ANO_22.71-2.830.87200.79908620
ANO_22.6-2.710.89600.6209010
ANO_22.51-2.60.92100.54609290
ANO_22.42-2.510.95800.47509740
ANO_22.35-2.420.96300.38909950
ANO_22.28-2.350.98200.35309830
ANO_22.21-2.280.98800.3010010
ANO_22.15-2.210.99400.24209420
ANO_22.1-2.150.99900.280890
Phasing MAD set site
IDCartn x (Å)Cartn y (Å)Cartn z (Å)Atom type symbolB isoOccupancy
1-7.282-49.407-29.891SE34.612.05
2-2.426-39.613-105.482SE38.211.64
3-2.724-37.796-75.983SE63.061.67
4-3.015-40.084-28.856SE46.381.32
5-0.923-48.105-64.034SE38.51.6
6-1.444-41.105-32.678SE43.721.3
7-4.784-9.296-65.867SE39.331.61
8-4.271-11.135-94.391SE44.991.3
Phasing dmMethod: Solvent flattening and Histogram matching / Reflection: 17330
Phasing dm shell
Resolution (Å)Delta phi finalFOM Reflection
7.16-10068.10.83502
5.63-7.1657.40.899506
4.88-5.6351.20.924506
4.41-4.8851.20.912505
4.08-4.4149.40.914511
3.83-4.0854.10.926506
3.63-3.8356.60.904505
3.46-3.63560.908530
3.31-3.4656.60.888553
3.18-3.31550.891579
3.06-3.1856.70.885602
2.96-3.0654.80.897614
2.86-2.9658.70.88637
2.78-2.8660.50.881667
2.7-2.7856.60.869671
2.62-2.759.30.858687
2.56-2.6263.20.866715
2.49-2.5664.10.86723
2.44-2.49660.863741
2.38-2.44700.89753
2.33-2.3868.40.868779
2.28-2.3370.50.871773
2.24-2.2876.90.882822
2.2-2.2478.70.838817
2.16-2.279.40.856826
2.1-2.1679.90.7761300

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
SHARPphasing
DM5phasing
REFMACrefmac_5.2.0005refinement
PDB_EXTRACT1.7data extraction
PHENIXphasing
SHELXDphasing
SOLOMONphasing
ARP/wARPmodel building
RefinementMethod to determine structure: MAD / Resolution: 2.1→57.166 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.931 / WRfactor Rfree: 0.258 / WRfactor Rwork: 0.181 / SU B: 10.21 / SU ML: 0.143 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.228 / ESU R Free: 0.209
Details: SELENIUM C COEFFICIENT FOR STRUCTURE FACTOR CALCULATION SET TO -9.00, MOLPROBITY USED TO ASSIST IN FINAL MODEL BUILDING.
RfactorNum. reflection% reflectionSelection details
Rfree0.2529 885 5.105 %RANDOM
Rwork0.1755 ---
all0.179 ---
obs0.17937 17336 98.826 %-
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: 41.92 Å2
Baniso -1Baniso -2Baniso -3
1-0.965 Å20 Å20 Å2
2---0.854 Å20 Å2
3----0.111 Å2
Refinement stepCycle: LAST / Resolution: 2.1→57.166 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2203 0 0 240 2443
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0190.0222247
X-RAY DIFFRACTIONr_angle_refined_deg1.5861.9723011
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.7315269
X-RAY DIFFRACTIONr_dihedral_angle_2_deg29.85424.957117
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.31215439
X-RAY DIFFRACTIONr_dihedral_angle_4_deg22.6091513
X-RAY DIFFRACTIONr_chiral_restr0.1090.2317
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.021698
X-RAY DIFFRACTIONr_nbd_refined0.2120.21072
X-RAY DIFFRACTIONr_nbtor_refined0.3040.21557
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.2060.2176
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1910.240
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1460.226
X-RAY DIFFRACTIONr_mcbond_it1.68721397
X-RAY DIFFRACTIONr_mcangle_it2.8742155
X-RAY DIFFRACTIONr_scbond_it4.8116962
X-RAY DIFFRACTIONr_scangle_it6.3738856
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.1-2.1540.37680.2071144123398.297
2.154-2.2130.266590.21150124796.953
2.213-2.2770.266590.1881145121898.851
2.277-2.3470.285580.1851078115198.697
2.347-2.4240.239660.191065115498.007
2.424-2.5090.296530.1871039111098.378
2.509-2.6030.23520.202999105399.81
2.603-2.7090.344540.189964103498.453
2.709-2.8290.282570.177932100098.9
2.829-2.9670.29470.18489094798.944
2.967-3.1270.259540.17284290599.006
3.127-3.3160.233430.1780885899.184
3.316-3.5440.352340.15978281999.634
3.544-3.8270.231430.15370575299.468
3.827-4.1910.164390.14966570699.717
4.191-4.6820.163240.15461364099.531
4.682-5.40.246220.1755658199.484
5.4-6.5990.319220.22146849199.796
6.599-9.2710.276250.20636739399.746
9.271-57.1660.12260.16523925098
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)
12.814-0.0976-2.41642.1463-0.58017.5630.1320.18020.1707-0.05490.0040.2961-0.0335-0.3826-0.1361-0.13620.0267-0.0173-0.1652-0.0016-0.0937-21.336-4.5728.62
25.80221.05140.25872.96540.54043.86970.04980.1014-0.1004-0.0855-0.083-0.07820.10120.01560.0333-0.11640.00780.0196-0.18190.0232-0.2027-4.288-5.59649.812
38.73732.906-1.95788.2647-0.82594.5808-0.20590.3414-0.27030.05090.11820.62240.2117-0.77770.0877-0.0941-0.04830.02670.0149-0.004-0.08633.27915.74842.792
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Selection: ALL / Auth asym-ID: A / Label asym-ID: A

IDRefine TLS-IDAuth seq-IDLabel seq-ID
113 - 853 - 85
2286 - 18186 - 181
33185 - 272185 - 272

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