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- PDB-8c4i: Ligand-free Crystal Structure of the decameric Sulfofructose Tran... -

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Basic information

Entry
Database: PDB / ID: 8c4i
TitleLigand-free Crystal Structure of the decameric Sulfofructose Transaldolase BmSF-TAL
ComponentsBmSF-TAL
KeywordsTRANSFERASE / Transaldolase / Sulfofugar / Decamer
Function / homology6-deoxy-6-sulfo-D-fructose transaldolase / Transaldolase/Fructose-6-phosphate aldolase, archaeal/bacterial / transaldolase activity / Transaldolase/Fructose-6-phosphate aldolase / Transaldolase/Fructose-6-phosphate aldolase / aldehyde-lyase activity / Aldolase-type TIM barrel / carbohydrate metabolic process / 6-deoxy-6-sulfo-D-fructose transaldolase
Function and homology information
Biological speciesBacillus aryabhattai (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
AuthorsSnow, A.J.D. / Sharma, M. / Davies, G.J.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Leverhulme TrustRPG-2017-190 United Kingdom
CitationJournal: Structure / Year: 2023
Title: Structure and mechanism of sulfofructose transaldolase, a key enzyme in sulfoquinovose metabolism.
Authors: Alexander J D Snow / Mahima Sharma / Palika Abayakoon / Spencer J Williams / James N Blaza / Gideon J Davies /
Abstract: Sulfoquinovose (SQ) is a key component of plant sulfolipids (sulfoquinovosyl diacylglycerols) and a major environmental reservoir of biological sulfur. Breakdown of SQ is achieved by bacteria through ...Sulfoquinovose (SQ) is a key component of plant sulfolipids (sulfoquinovosyl diacylglycerols) and a major environmental reservoir of biological sulfur. Breakdown of SQ is achieved by bacteria through the pathways of sulfoglycolysis. The sulfoglycolytic sulfofructose transaldolase (sulfo-SFT) pathway is used by gut-resident firmicutes and soil saprophytes. After isomerization of SQ to sulfofructose (SF), the namesake enzyme catalyzes the transaldol reaction of SF transferring dihydroxyacetone to 3C/4C acceptors to give sulfolactaldehyde and fructose-6-phosphate or sedoheptulose-7-phosphate. We report the 3D cryo-EM structure of SF transaldolase from Bacillus megaterium in apo and ligand bound forms, revealing a decameric structure formed from two pentameric rings of the protomer. We demonstrate a covalent "Schiff base" intermediate formed by reaction of SF with Lys89 within a conserved Asp-Lys-Glu catalytic triad and defined by an Arg-Trp-Arg sulfonate recognition triad. The structural characterization of the signature enzyme of the sulfo-SFT pathway provides key insights into molecular recognition of the sulfonate group of sulfosugars.
History
DepositionJan 4, 2023Deposition site: PDBE / Processing site: PDBE
SupersessionFeb 22, 2023ID: 8BCO
Revision 1.0Feb 22, 2023Provider: repository / Type: Initial release
Revision 1.1Mar 8, 2023Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Mar 15, 2023Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first
Revision 1.3Nov 15, 2023Group: Data collection / Source and taxonomy / Category: chem_comp_atom / chem_comp_bond / entity_src_gen
Item: _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: BmSF-TAL
B: BmSF-TAL
C: BmSF-TAL
D: BmSF-TAL
E: BmSF-TAL
F: BmSF-TAL
G: BmSF-TAL
H: BmSF-TAL
J: BmSF-TAL
K: BmSF-TAL


Theoretical massNumber of molelcules
Total (without water)253,11610
Polymers253,11610
Non-polymers00
Water2,594144
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area42430 Å2
ΔGint-251 kcal/mol
Surface area75040 Å2
MethodPISA
Unit cell
Length a, b, c (Å)73.891, 120.839, 152.643
Angle α, β, γ (deg.)90.000, 93.401, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21A
32A
42A
53A
63A
74A
84A
95A
105A
116A
126A
137A
147A
158A
168A
179A
189A
1910A
2010A
2111A
2211A
2312A
2412A
2513A
2613A
2714A
2814A
2915A
3015A
3116A
3216A
3317A
3417A
3518A
3618A
3719A
3819A
3920A
4020A
4121A
4221A
4322A
4422A
4523A
4623A
4724A
4824A
4925A
5025A
5126A
5226A
5327A
5427A
5528A
5628A
5729A
5829A
5930A
6030A
6131A
6231A
6332A
6432A
6533A
6633A
6734A
6834A
6935A
7035A
7136A
7236A
7337A
7437A
7538A
7638A
7739A
7839A
7940A
8040A
8141A
8241A
8342A
8442A
8543A
8643A
8744A
8844A
8945A
9045A

NCS domain segments:
Dom-IDComponent-IDEns-IDAuth asym-IDAuth seq-ID
111A1 - 217
211A1 - 217
322A1 - 217
422A1 - 217
533A1 - 217
633A1 - 217
744A1 - 216
844A1 - 216
955A1 - 217
1055A1 - 217
1166A1 - 218
1266A1 - 218
1377A1 - 218
1477A1 - 218
1588A1 - 218
1688A1 - 218
1799A1 - 217
1899A1 - 217
191010A1 - 220
201010A1 - 220
211111A1 - 218
221111A1 - 218
231212A1 - 216
241212A1 - 216
251313A1 - 221
261313A1 - 221
271414A1 - 217
281414A1 - 217
291515A1 - 217
301515A1 - 217
311616A1 - 217
321616A1 - 217
331717A1 - 218
341717A1 - 218
351818A1 - 218
361818A1 - 218
371919A1 - 216
381919A1 - 216
392020A1 - 220
402020A1 - 220
412121A1 - 217
422121A1 - 217
432222A1 - 217
442222A1 - 217
452323A1 - 217
462323A1 - 217
472424A1 - 218
482424A1 - 218
492525A1 - 216
502525A1 - 216
512626A1 - 218
522626A1 - 218
532727A1 - 217
542727A1 - 217
552828A1 - 217
562828A1 - 217
572929A1 - 217
582929A1 - 217
593030A1 - 219
603030A1 - 219
613131A1 - 216
623131A1 - 216
633232A1 - 216
643232A1 - 216
653333A1 - 216
663333A1 - 216
673434A1 - 216
683434A1 - 216
693535A1 - 216
703535A1 - 216
713636A1 - 217
723636A1 - 217
733737A1 - 217
743737A1 - 217
753838A1 - 217
763838A1 - 217
773939A1 - 218
783939A1 - 218
794040A1 - 218
804040A1 - 218
814141A1 - 218
824141A1 - 218
834242A1 - 217
844242A1 - 217
854343A1 - 218
864343A1 - 218
874444A1 - 217
884444A1 - 217
894545A1 - 217
904545A1 - 217

NCS ensembles :
IDDetails
1Local NCS retraints between domains: 1 2
2Local NCS retraints between domains: 3 4
3Local NCS retraints between domains: 5 6
4Local NCS retraints between domains: 7 8
5Local NCS retraints between domains: 9 10
6Local NCS retraints between domains: 11 12
7Local NCS retraints between domains: 13 14
8Local NCS retraints between domains: 15 16
9Local NCS retraints between domains: 17 18
10Local NCS retraints between domains: 19 20
11Local NCS retraints between domains: 21 22
12Local NCS retraints between domains: 23 24
13Local NCS retraints between domains: 25 26
14Local NCS retraints between domains: 27 28
15Local NCS retraints between domains: 29 30
16Local NCS retraints between domains: 31 32
17Local NCS retraints between domains: 33 34
18Local NCS retraints between domains: 35 36
19Local NCS retraints between domains: 37 38
20Local NCS retraints between domains: 39 40
21Local NCS retraints between domains: 41 42
22Local NCS retraints between domains: 43 44
23Local NCS retraints between domains: 45 46
24Local NCS retraints between domains: 47 48
25Local NCS retraints between domains: 49 50
26Local NCS retraints between domains: 51 52
27Local NCS retraints between domains: 53 54
28Local NCS retraints between domains: 55 56
29Local NCS retraints between domains: 57 58
30Local NCS retraints between domains: 59 60
31Local NCS retraints between domains: 61 62
32Local NCS retraints between domains: 63 64
33Local NCS retraints between domains: 65 66
34Local NCS retraints between domains: 67 68
35Local NCS retraints between domains: 69 70
36Local NCS retraints between domains: 71 72
37Local NCS retraints between domains: 73 74
38Local NCS retraints between domains: 75 76
39Local NCS retraints between domains: 77 78
40Local NCS retraints between domains: 79 80
41Local NCS retraints between domains: 81 82
42Local NCS retraints between domains: 83 84
43Local NCS retraints between domains: 85 86
44Local NCS retraints between domains: 87 88
45Local NCS retraints between domains: 89 90

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Components

#1: Protein
BmSF-TAL


Mass: 25311.557 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacillus aryabhattai (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A7W3N5X5
#2: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 144 / 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: 2.69 Å3/Da / Density % sol: 54.25 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.4
Details: 0.2 M NaSO4, 0.1 M bis-TRIS propane, 20% PEG 3350, with a 3:2 protein:mother liquor ratio and 1 ul drop size. Protein was used in 50 mM TRIS, 300 mM NaCl pH 7.4 at 23 mg/ml

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 3, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 3.2→68.084 Å / Num. obs: 44297 / % possible obs: 99.9 % / Redundancy: 6.7 % / CC1/2: 0.978 / Rmerge(I) obs: 0.177 / Rpim(I) all: 0.113 / Rrim(I) all: 0.21 / Net I/σ(I): 6.6
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) all
11.97-67.996.20.0588810.8310.040.071
3.2-3.3270.49846010.9230.3080.586

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Processing

Software
NameVersionClassification
REFMAC5.8.0403refinement
REFMAC5.8.0403refinement
Aimlessdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.2→68.084 Å / Cor.coef. Fo:Fc: 0.871 / Cor.coef. Fo:Fc free: 0.871 / WRfactor Rfree: 0.262 / WRfactor Rwork: 0.225 / SU B: 26.907 / SU ML: 0.435 / Average fsc free: 0.9474 / Average fsc work: 0.9561 / Cross valid method: FREE R-VALUE / ESU R Free: 0.554
Details: Hydrogens have been added in their riding positions
RfactorNum. reflection% reflection
Rfree0.2682 2095 4.746 %
Rwork0.2353 42049 -
all0.237 --
obs-44144 99.576 %
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: 46.87 Å2
Baniso -1Baniso -2Baniso -3
1--1.894 Å20 Å2-0.313 Å2
2--6.599 Å20 Å2
3----4.634 Å2
Refinement stepCycle: LAST / Resolution: 3.2→68.084 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16741 0 0 144 16885
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0060.01117140
X-RAY DIFFRACTIONr_bond_other_d0.0010.01615395
X-RAY DIFFRACTIONr_angle_refined_deg1.2811.6423350
X-RAY DIFFRACTIONr_angle_other_deg0.4721.56835316
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.18352181
X-RAY DIFFRACTIONr_dihedral_angle_2_deg9.943543
X-RAY DIFFRACTIONr_dihedral_angle_3_deg18.896102550
X-RAY DIFFRACTIONr_dihedral_angle_6_deg15.59610800
X-RAY DIFFRACTIONr_chiral_restr0.0690.22594
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0220320
X-RAY DIFFRACTIONr_gen_planes_other0.0010.024052
X-RAY DIFFRACTIONr_nbd_refined0.2490.23870
X-RAY DIFFRACTIONr_symmetry_nbd_other0.2050.215028
X-RAY DIFFRACTIONr_nbtor_refined0.1890.28730
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.0780.29164
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1790.2311
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_other0.1740.25
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.1410.21
X-RAY DIFFRACTIONr_nbd_other0.1070.22
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.1150.22
X-RAY DIFFRACTIONr_mcbond_it3.6114.8948754
X-RAY DIFFRACTIONr_mcbond_other3.614.8948754
X-RAY DIFFRACTIONr_mcangle_it5.88.79310925
X-RAY DIFFRACTIONr_mcangle_other5.88.79310926
X-RAY DIFFRACTIONr_scbond_it3.7895.1578386
X-RAY DIFFRACTIONr_scbond_other3.7895.1578386
X-RAY DIFFRACTIONr_scangle_it6.2569.35512425
X-RAY DIFFRACTIONr_scangle_other6.2569.35512426
X-RAY DIFFRACTIONr_lrange_it8.75145.19119321
X-RAY DIFFRACTIONr_lrange_other8.7545.19119320
X-RAY DIFFRACTIONr_ncsr_local_group_10.0830.056900
X-RAY DIFFRACTIONr_ncsr_local_group_20.0830.056905
X-RAY DIFFRACTIONr_ncsr_local_group_30.0940.056799
X-RAY DIFFRACTIONr_ncsr_local_group_40.0880.056721
X-RAY DIFFRACTIONr_ncsr_local_group_50.0860.056448
X-RAY DIFFRACTIONr_ncsr_local_group_60.0850.056575
X-RAY DIFFRACTIONr_ncsr_local_group_70.0980.056454
X-RAY DIFFRACTIONr_ncsr_local_group_80.0850.056677
X-RAY DIFFRACTIONr_ncsr_local_group_90.0810.056847
X-RAY DIFFRACTIONr_ncsr_local_group_100.0820.056927
X-RAY DIFFRACTIONr_ncsr_local_group_110.0940.056798
X-RAY DIFFRACTIONr_ncsr_local_group_120.0780.056740
X-RAY DIFFRACTIONr_ncsr_local_group_130.0840.056573
X-RAY DIFFRACTIONr_ncsr_local_group_140.0820.056550
X-RAY DIFFRACTIONr_ncsr_local_group_150.0970.056399
X-RAY DIFFRACTIONr_ncsr_local_group_160.0870.056615
X-RAY DIFFRACTIONr_ncsr_local_group_170.0820.056843
X-RAY DIFFRACTIONr_ncsr_local_group_180.0880.056790
X-RAY DIFFRACTIONr_ncsr_local_group_190.0840.056676
X-RAY DIFFRACTIONr_ncsr_local_group_200.0780.056528
X-RAY DIFFRACTIONr_ncsr_local_group_210.0880.056459
X-RAY DIFFRACTIONr_ncsr_local_group_220.1030.056332
X-RAY DIFFRACTIONr_ncsr_local_group_230.0790.056620
X-RAY DIFFRACTIONr_ncsr_local_group_240.0780.056837
X-RAY DIFFRACTIONr_ncsr_local_group_250.090.056656
X-RAY DIFFRACTIONr_ncsr_local_group_260.0830.056468
X-RAY DIFFRACTIONr_ncsr_local_group_270.0980.056448
X-RAY DIFFRACTIONr_ncsr_local_group_280.1080.056315
X-RAY DIFFRACTIONr_ncsr_local_group_290.1020.056536
X-RAY DIFFRACTIONr_ncsr_local_group_300.0860.056816
X-RAY DIFFRACTIONr_ncsr_local_group_310.0790.056304
X-RAY DIFFRACTIONr_ncsr_local_group_320.0760.056436
X-RAY DIFFRACTIONr_ncsr_local_group_330.0960.056248
X-RAY DIFFRACTIONr_ncsr_local_group_340.0830.056502
X-RAY DIFFRACTIONr_ncsr_local_group_350.080.056651
X-RAY DIFFRACTIONr_ncsr_local_group_360.0760.056261
X-RAY DIFFRACTIONr_ncsr_local_group_370.0940.056152
X-RAY DIFFRACTIONr_ncsr_local_group_380.0930.056225
X-RAY DIFFRACTIONr_ncsr_local_group_390.0840.056438
X-RAY DIFFRACTIONr_ncsr_local_group_400.0960.056188
X-RAY DIFFRACTIONr_ncsr_local_group_410.0940.056342
X-RAY DIFFRACTIONr_ncsr_local_group_420.0860.056438
X-RAY DIFFRACTIONr_ncsr_local_group_430.0990.056220
X-RAY DIFFRACTIONr_ncsr_local_group_440.0980.056355
X-RAY DIFFRACTIONr_ncsr_local_group_450.0740.056600
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)Weight position
11AX-RAY DIFFRACTIONLocal ncs0.0830.0501
12AX-RAY DIFFRACTIONLocal ncs0.0830.0501
23AX-RAY DIFFRACTIONLocal ncs0.082710.0501
24AX-RAY DIFFRACTIONLocal ncs0.082710.0501
35AX-RAY DIFFRACTIONLocal ncs0.093740.0501
36AX-RAY DIFFRACTIONLocal ncs0.093740.0501
47AX-RAY DIFFRACTIONLocal ncs0.08830.05009
48AX-RAY DIFFRACTIONLocal ncs0.08830.05009
59AX-RAY DIFFRACTIONLocal ncs0.085530.05009
510AX-RAY DIFFRACTIONLocal ncs0.085530.05009
611AX-RAY DIFFRACTIONLocal ncs0.085110.05009
612AX-RAY DIFFRACTIONLocal ncs0.085110.05009
713AX-RAY DIFFRACTIONLocal ncs0.097990.05009
714AX-RAY DIFFRACTIONLocal ncs0.097990.05009
815AX-RAY DIFFRACTIONLocal ncs0.084910.05009
816AX-RAY DIFFRACTIONLocal ncs0.084910.05009
917AX-RAY DIFFRACTIONLocal ncs0.080980.0501
918AX-RAY DIFFRACTIONLocal ncs0.080980.0501
1019AX-RAY DIFFRACTIONLocal ncs0.081550.05009
1020AX-RAY DIFFRACTIONLocal ncs0.081550.05009
1121AX-RAY DIFFRACTIONLocal ncs0.094390.05009
1122AX-RAY DIFFRACTIONLocal ncs0.094390.05009
1223AX-RAY DIFFRACTIONLocal ncs0.077540.05009
1224AX-RAY DIFFRACTIONLocal ncs0.077540.05009
1325AX-RAY DIFFRACTIONLocal ncs0.084020.05009
1326AX-RAY DIFFRACTIONLocal ncs0.084020.05009
1427AX-RAY DIFFRACTIONLocal ncs0.08210.05009
1428AX-RAY DIFFRACTIONLocal ncs0.08210.05009
1529AX-RAY DIFFRACTIONLocal ncs0.097070.05009
1530AX-RAY DIFFRACTIONLocal ncs0.097070.05009
1631AX-RAY DIFFRACTIONLocal ncs0.086540.05009
1632AX-RAY DIFFRACTIONLocal ncs0.086540.05009
1733AX-RAY DIFFRACTIONLocal ncs0.081820.05009
1734AX-RAY DIFFRACTIONLocal ncs0.081820.05009
1835AX-RAY DIFFRACTIONLocal ncs0.087760.05009
1836AX-RAY DIFFRACTIONLocal ncs0.087760.05009
1937AX-RAY DIFFRACTIONLocal ncs0.084480.05009
1938AX-RAY DIFFRACTIONLocal ncs0.084480.05009
2039AX-RAY DIFFRACTIONLocal ncs0.077560.05009
2040AX-RAY DIFFRACTIONLocal ncs0.077560.05009
2141AX-RAY DIFFRACTIONLocal ncs0.088360.05009
2142AX-RAY DIFFRACTIONLocal ncs0.088360.05009
2243AX-RAY DIFFRACTIONLocal ncs0.103010.05009
2244AX-RAY DIFFRACTIONLocal ncs0.103010.05009
2345AX-RAY DIFFRACTIONLocal ncs0.078870.05009
2346AX-RAY DIFFRACTIONLocal ncs0.078870.05009
2447AX-RAY DIFFRACTIONLocal ncs0.077990.05009
2448AX-RAY DIFFRACTIONLocal ncs0.077990.05009
2549AX-RAY DIFFRACTIONLocal ncs0.089630.05009
2550AX-RAY DIFFRACTIONLocal ncs0.089630.05009
2651AX-RAY DIFFRACTIONLocal ncs0.083170.0501
2652AX-RAY DIFFRACTIONLocal ncs0.083170.0501
2753AX-RAY DIFFRACTIONLocal ncs0.09840.05009
2754AX-RAY DIFFRACTIONLocal ncs0.09840.05009
2855AX-RAY DIFFRACTIONLocal ncs0.10760.05009
2856AX-RAY DIFFRACTIONLocal ncs0.10760.05009
2957AX-RAY DIFFRACTIONLocal ncs0.102360.05009
2958AX-RAY DIFFRACTIONLocal ncs0.102360.05009
3059AX-RAY DIFFRACTIONLocal ncs0.086270.05009
3060AX-RAY DIFFRACTIONLocal ncs0.086270.05009
3161AX-RAY DIFFRACTIONLocal ncs0.079320.05009
3162AX-RAY DIFFRACTIONLocal ncs0.079320.05009
3263AX-RAY DIFFRACTIONLocal ncs0.076010.05009
3264AX-RAY DIFFRACTIONLocal ncs0.076010.05009
3365AX-RAY DIFFRACTIONLocal ncs0.095920.05009
3366AX-RAY DIFFRACTIONLocal ncs0.095920.05009
3467AX-RAY DIFFRACTIONLocal ncs0.083080.05009
3468AX-RAY DIFFRACTIONLocal ncs0.083080.05009
3569AX-RAY DIFFRACTIONLocal ncs0.079510.05009
3570AX-RAY DIFFRACTIONLocal ncs0.079510.05009
3671AX-RAY DIFFRACTIONLocal ncs0.076320.05009
3672AX-RAY DIFFRACTIONLocal ncs0.076320.05009
3773AX-RAY DIFFRACTIONLocal ncs0.093760.05009
3774AX-RAY DIFFRACTIONLocal ncs0.093760.05009
3875AX-RAY DIFFRACTIONLocal ncs0.092950.05009
3876AX-RAY DIFFRACTIONLocal ncs0.092950.05009
3977AX-RAY DIFFRACTIONLocal ncs0.084260.05009
3978AX-RAY DIFFRACTIONLocal ncs0.084260.05009
4079AX-RAY DIFFRACTIONLocal ncs0.096060.05009
4080AX-RAY DIFFRACTIONLocal ncs0.096060.05009
4181AX-RAY DIFFRACTIONLocal ncs0.09410.05009
4182AX-RAY DIFFRACTIONLocal ncs0.09410.05009
4283AX-RAY DIFFRACTIONLocal ncs0.085830.05009
4284AX-RAY DIFFRACTIONLocal ncs0.085830.05009
4385AX-RAY DIFFRACTIONLocal ncs0.098940.05009
4386AX-RAY DIFFRACTIONLocal ncs0.098940.05009
4487AX-RAY DIFFRACTIONLocal ncs0.098120.05009
4488AX-RAY DIFFRACTIONLocal ncs0.098120.05009
4589AX-RAY DIFFRACTIONLocal ncs0.073980.05009
4590AX-RAY DIFFRACTIONLocal ncs0.073980.05009
LS refinement shell

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

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRfactor allNum. reflection allFsc freeFsc work% reflection obs (%)WRfactor Rwork
3.2-3.2830.3241560.27930670.28232290.9250.95399.81420.274
3.283-3.3730.3421410.28130490.28432030.930.95199.59410.276
3.373-3.470.3351250.26129580.26430940.9310.95999.64450.253
3.47-3.5770.3211300.26128210.26429560.9330.95899.83090.254
3.577-3.6940.4391330.43527630.43529370.8450.81398.6040.398
3.694-3.8230.3311370.30126540.30228180.9340.9499.04190.291
3.823-3.9670.2651390.25825400.25827020.9530.94799.14880.246
3.967-4.1280.2611210.20825160.21126510.9620.97499.47190.202
4.128-4.3110.2431260.19123670.19424990.9680.97899.75990.188
4.311-4.5210.2561170.17122640.17523860.9650.98399.79040.171
4.521-4.7640.1881110.16821730.16922910.9830.98399.69450.167
4.764-5.0510.204800.16920900.1721720.9750.98399.90790.17
5.051-5.3980.2361130.19419190.19620340.9670.97899.90170.194
5.398-5.8280.278850.19417960.19718860.9570.9899.73490.193
5.828-6.3790.257710.22516900.22617630.9640.97299.88660.226
6.379-7.1240.248970.20314900.20615880.9650.97699.9370.207
7.124-8.2110.22630.18513650.18714300.970.9899.86010.191
8.211-10.0210.168730.16811130.16811890.9840.98699.74770.176
10.021-14.020.155530.28870.1979430.9860.98199.68190.21
14.02-68.0840.368240.375270.375570.9390.90898.92280.372

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