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- PDB-9f41: Crystal structure of the NTD domain from S. cerevisia Niemann-Pic... -

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Basic information

Entry
Database: PDB / ID: 9f41
TitleCrystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with cholesterol bound
ComponentsNPC intracellular sterol transporter 1-related protein 1
KeywordsMEMBRANE PROTEIN / cholesterol / vacuole / NCR1 / Niemann-Pick type C protein
Function / homology
Function and homology information


Intestinal lipid absorption / LDL clearance / sterol transport / sterol binding / sphingolipid metabolic process / fungal-type vacuole membrane / cholesterol binding / cholesterol homeostasis / endoplasmic reticulum / membrane / plasma membrane
Similarity search - Function
Niemann-Pick C1, N-terminal / Niemann-Pick C1 N terminus / Protein patched/dispatched / Patched family / Sterol-sensing domain (SSD) profile. / Sterol-sensing domain
Similarity search - Domain/homology
CHOLESTEROL / DI(HYDROXYETHYL)ETHER / NPC intracellular sterol transporter 1-related protein 1
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.64 Å
AuthorsNel, L. / Olesen, E. / Frain, K.M. / Pedersen, B.P.
Funding support Denmark, European Union, 3items
OrganizationGrant numberCountry
Danish Council for Independent Research0135-00032B Denmark
The Carlsberg FoundationCF19-0127 Denmark
European Research Council (ERC)637372European Union
CitationJournal: To Be Published
Title: Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein
Authors: Jamecna, D. / Thaysen, K. / Nel, L. / Olesen, E. / Szomek, M. / Frain, K.M. / Langer, J. / Pedersen, B.P. / Wustner, D. / Hoglinger, D.
History
DepositionApr 26, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 29, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: NPC intracellular sterol transporter 1-related protein 1
B: NPC intracellular sterol transporter 1-related protein 1
C: NPC intracellular sterol transporter 1-related protein 1
D: NPC intracellular sterol transporter 1-related protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)127,95563
Polymers111,2394
Non-polymers16,71559
Water3,477193
1
A: NPC intracellular sterol transporter 1-related protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,73816
Polymers27,8101
Non-polymers4,92815
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: NPC intracellular sterol transporter 1-related protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)31,57914
Polymers27,8101
Non-polymers3,76913
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: NPC intracellular sterol transporter 1-related protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,02819
Polymers27,8101
Non-polymers4,21818
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: NPC intracellular sterol transporter 1-related protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)31,61014
Polymers27,8101
Non-polymers3,80013
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)92.030, 109.780, 151.360
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21221
Space group name HallP22ab(y,z,x)
Components on special symmetry positions
IDModelComponents
11A-303-

SO4

21A-303-

SO4

31A-404-

HOH

41A-430-

HOH

51B-427-

HOH

61B-443-

HOH

71D-412-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 20 through 241 or resid 300...
d_2ens_1(chain "B" and (resid 20 through 241 or resid 300...
d_3ens_1(chain "C" and (resid 20 through 241 or resid 300...
d_4ens_1(chain "D" and (resid 20 through 404 or resid 406 or resid 409 through 413 or resid 414))

NCS domain segments:

Ens-ID: ens_1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11THRTHRHISHISAA20 - 24120 - 241
d_12CLRCLRCLRCLRAQ301
d_13NAGNAGNAGNAGEE1
d_14NAGNAGNAGNAGEE2
d_15BMABMABMABMAEE3
d_16MANMANMANMANEE4
d_17MANMANMANMANEE5
d_18NAGNAGNAGNAGFF1
d_19MANMANMANMANFF4
d_110NAGNAGNAGNAGGG1
d_111NAGNAGNAGNAGGG2
d_112BMABMABMABMAGG3
d_113MANMANMANMANGG4
d_114MANMANMANMANGG7
d_21THRTHRHISHISBB20 - 24120 - 241
d_22CLRCLRCLRCLRBCA301
d_23NAGNAGNAGNAGHH1
d_24NAGNAGNAGNAGHH2
d_25BMABMABMABMAHH3
d_26MANMANMANMANHH4
d_27MANMANMANMANHH5
d_28NAGNAGNAGNAGII2
d_29MANMANMANMANII5
d_210NAGNAGNAGNAGJJ1
d_211NAGNAGNAGNAGJJ2
d_212BMABMABMABMAJJ3
d_213MANMANMANMANJJ4
d_214MANMANMANMANHH6
d_31THRTHRHISHISCC20 - 24120 - 241
d_32CLRCLRCLRCLRCMA301
d_33NAGNAGNAGNAGMK1
d_34NAGNAGNAGNAGMK2
d_35BMABMABMABMAMK3
d_36MANMANMANMANMK4
d_37MANMANMANMANMK6
d_38NAGNAGNAGNAGKL2
d_39MANMANMANMANKL4
d_310NAGNAGNAGNAGLM1
d_311NAGNAGNAGNAGLM2
d_312BMABMABMABMALM3
d_313MANMANMANMANLM4
d_314MANMANMANMANMK5
d_41THRTHRHISHISDD20 - 24120 - 241
d_42CLRCLRCLRCLRDBB301
d_43NAGNAGNAGNAGNN1
d_44NAGNAGNAGNAGNN2
d_45BMABMABMABMANN3
d_46MANMANMANMANNN4
d_47MANMANMANMANNN7
d_48NAGNAGNAGNAGOO1
d_49MANMANMANMANOO4
d_410NAGNAGNAGNAGPP1
d_411NAGNAGNAGNAGPP2
d_412BMABMABMABMAPP3
d_413MANMANMANMANPP4
d_414MANMANMANMANNN6

NCS oper:
IDCodeMatrixVector
1given(-0.999907855172, -0.0134588587829, -0.00177208492242), (0.0135748744839, -0.99194522578, -0.125938047607), (-6.28287803407E-5, -0.125950498898, 0.992036525477)162.567189454, 272.282664239, 17.0904359112
2given(0.999801296618, 0.0193940341206, -0.00460854875395), (-0.0186287801816, 0.991304629183, 0.130261662468), (0.00709477484011, -0.130149927393, 0.991468940799)44.0396499058, 2.53332248775, 18.5603239701
3given(-0.999810700725, 0.0177783182427, -0.00790532204249), (-0.0178068204941, -0.999835144454, 0.00354979687501), (-0.00784090938777, 0.0036898935516, 0.999962451708)205.140073232, 275.39856152, 1.52409755842

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
NPC intracellular sterol transporter 1-related protein 1 / Niemann-Pick type C-related protein 1


Mass: 27809.793 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Gene: NCR1, YPL006W / Production host: Saccharomyces cerevisiae (brewer's yeast) / References: UniProt: Q12200

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Sugars , 7 types, 12 molecules

#2: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1235.105 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-6]DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c6-d1_d3-e1_d6-g1_e2-f1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#3: Polysaccharide alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c6-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#4: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1559.386 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-3[DManpa1-6]DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,9,8/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e2-f1_g3-h1_g6-i1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#5: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-beta-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1072.964 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3/a4-b1_b4-c1_c6-d1_d3-e1_e2-f1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#6: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#7: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#8: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1072.964 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3/a4-b1_b4-c1_c6-d1_d3-e1_d6-f1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE

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Non-polymers , 6 types, 240 molecules

#9: Chemical
ChemComp-CLR / CHOLESTEROL


Mass: 386.654 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C27H46O / Feature type: SUBJECT OF INVESTIGATION
#10: Chemical...
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 26
Source method: isolated from a genetically manipulated source
Formula: Zn
#11: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Formula: SO4
#12: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C6H14O2 / Comment: precipitant*YM
#13: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Formula: C4H10O3
#14: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 193 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 3.55 Å3/Da / Density % sol: 65.35 %
Crystal growTemperature: 277.15 K / Method: vapor diffusion, sitting drop / pH: 6
Details: 0.05 M ZnSO4, 42% peg 200, 0.1 M Mes pH 6 and 3% v/v 2-Methyl-2,4-pentanediol (MPD)

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: MAX IV / Beamline: BioMAX / Wavelength: 0.976254 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 3, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.976254 Å / Relative weight: 1
ReflectionResolution: 2.64→47.14 Å / Num. obs: 45563 / % possible obs: 99.5 % / Redundancy: 8.6 % / Biso Wilson estimate: 79.43 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.124 / Rrim(I) all: 0.132 / Net I/σ(I): 11.39
Reflection shellResolution: 2.64→2.8 Å / Rmerge(I) obs: 1.958 / Num. unique obs: 7073 / CC1/2: 0.536 / Rrim(I) all: 2.082

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSapp v3.19data reduction
XDSapp v3.19data scaling
PHASERphasing
Cootv0.9.8.92model building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.64→47.14 Å / SU ML: 0.4444 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 32.3445
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.26 2082 4.6 %
Rwork0.2255 43175 -
obs0.2271 45257 98.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 90.96 Å2
Refinement stepCycle: LAST / Resolution: 2.64→47.14 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6936 0 1026 193 8155
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00378087
X-RAY DIFFRACTIONf_angle_d0.618210948
X-RAY DIFFRACTIONf_chiral_restr0.04531363
X-RAY DIFFRACTIONf_plane_restr0.00331296
X-RAY DIFFRACTIONf_dihedral_angle_d12.28093286
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS2.6740956107
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS2.5416995788
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS2.21105248639
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.64-2.70.38071220.38982532X-RAY DIFFRACTION87.59
2.7-2.770.3931380.35732860X-RAY DIFFRACTION99.9
2.77-2.840.39711370.33742833X-RAY DIFFRACTION99.93
2.84-2.930.40421390.35092873X-RAY DIFFRACTION99.83
2.93-3.020.33761390.31982872X-RAY DIFFRACTION99.93
3.02-3.130.34821400.29092887X-RAY DIFFRACTION99.97
3.13-3.260.35481390.26182889X-RAY DIFFRACTION99.9
3.26-3.40.26461410.25132903X-RAY DIFFRACTION99.97
3.4-3.580.28491380.25262867X-RAY DIFFRACTION99.97
3.58-3.810.26091410.21742903X-RAY DIFFRACTION99.97
3.81-4.10.20821400.18332906X-RAY DIFFRACTION99.84
4.1-4.510.18791410.17922910X-RAY DIFFRACTION99.93
4.51-5.170.22571410.17752938X-RAY DIFFRACTION99.87
5.17-6.510.24721440.2072982X-RAY DIFFRACTION99.87
6.51-47.140.24641420.21883020X-RAY DIFFRACTION96.93
Refinement TLS params.Method: refined / Origin x: 103.344532657 Å / Origin y: 136.804725559 Å / Origin z: 21.4415281888 Å
111213212223313233
T0.661202830271 Å20.0394600652585 Å20.000771265471894 Å2-0.413763748706 Å2-0.0437003875187 Å2--0.475164467234 Å2
L1.42529594899 °20.225932847713 °2-0.0596296702193 °2-0.272456926159 °20.0472268589193 °2--0.331728440323 °2
S0.0234715734471 Å °-0.21649091663 Å °0.340503570742 Å °-0.0764760721727 Å °0.00425061726612 Å °0.0128545734192 Å °-0.120947930272 Å °0.00069318088935 Å °-0.0183033659104 Å °
Refinement TLS groupSelection details: all

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