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- PDB-1x36: T=1 capsid of an amino-terminal deletion mutant of SeMV CP -

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Basic information

Entry
Database: PDB / ID: 1x36
TitleT=1 capsid of an amino-terminal deletion mutant of SeMV CP
ComponentsCoat protein
KeywordsVIRUS / T=1 capsid / N-ARM / Icosahedral virus
Function / homology
Function and homology information


T=3 icosahedral viral capsid / structural molecule activity / metal ion binding
Similarity search - Function
Plant viruses icosahedral capsid proteins 'S' region signature. / Icosahedral viral capsid protein, S domain / Viral coat protein (S domain) / Jelly Rolls - #20 / Viral coat protein subunit / Jelly Rolls / Sandwich / Mainly Beta
Similarity search - Domain/homology
Biological speciesSesbania mosaic virus
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsSangita, V. / Satheshkumar, P.S. / Savithri, H.S. / Murthy, M.R.
CitationJournal: Acta Crystallogr.,Sect.D / Year: 2005
Title: Structure of a mutant T=1 capsid of Sesbania mosaic virus: role of water molecules in capsid architecture and integrity.
Authors: Sangita, V. / Satheshkumar, P.S. / Savithri, H.S. / Murthy, M.R.
History
DepositionApr 29, 2005Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Oct 18, 2005Provider: repository / Type: Initial release
Revision 1.1Apr 30, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Nov 20, 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 / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.name / _pdbx_struct_oper_list.symmetry_operation / _pdbx_struct_oper_list.type / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Coat protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,2612
Polymers25,2211
Non-polymers401
Water3,117173
1
A: Coat protein
hetero molecules
x 60


Theoretical massNumber of molelcules
Total (without water)1,515,638120
Polymers1,513,23460
Non-polymers2,40560
Water1,08160
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
point symmetry operation59
2


  • Idetical with deposited unit
  • icosahedral asymmetric unit
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
A: Coat protein
hetero molecules
x 5


  • icosahedral pentamer
  • 126 kDa, 5 polymers
Theoretical massNumber of molelcules
Total (without water)126,30310
Polymers126,1035
Non-polymers2005
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
point symmetry operation4
4
A: Coat protein
hetero molecules
x 6


  • icosahedral 23 hexamer
  • 152 kDa, 6 polymers
Theoretical massNumber of molelcules
Total (without water)151,56412
Polymers151,3236
Non-polymers2406
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
point symmetry operation5
5


  • Idetical with deposited unit in distinct coordinate
  • icosahedral asymmetric unit, std point frame
TypeNameSymmetry operationNumber
transform to point frame1
6
A: Coat protein
hetero molecules
x 60


  • crystal asymmetric unit, crystal frame
  • 1.52 MDa, 60 polymers
Theoretical massNumber of molelcules
Total (without water)1,515,638120
Polymers1,513,23460
Non-polymers2,40560
Water1,08160
TypeNameSymmetry operationNumber
identity operation1_555x,y,z2
point symmetry operation59
Unit cell
Length a, b, c (Å)193.451, 313.506, 321.173
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
SymmetryPoint symmetry: (Hermann–Mauguin notation: 532 / Schoenflies symbol: I (icosahedral))
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2generate(0.51309255, 0.79771205, -0.3168462), (-0.79899392, 0.30901901, -0.5158643), (-0.31359967, 0.51784432, 0.79592243)39.98618, 69.45986, 25.74585
3generate(-0.27474025, 0.4917313, -0.82626759), (-0.49508726, -0.80901172, -0.31684165), (-0.82426112, 0.32202541, 0.46571798)107.75429, 45.69419, 69.66729
4generate(-0.27474025, -0.49508726, -0.82426112), (0.4917313, -0.80901172, 0.32202541), (-0.82626759, -0.31684165, 0.46571798)109.65109, -38.45366, 71.06639
5generate(0.51309255, -0.79899392, -0.31359967), (0.79771205, 0.30901901, 0.51784432), (-0.3168462, -0.5158643, 0.79592243)43.05528, -66.69422, 28.00963
6generate(-0.78830927, 0.32413115, -0.52297944), (0.32413115, -0.50370524, -0.80076216), (-0.52297944, -0.80076216, 0.2920145)68.23349, 108.66984, 94.97061
7generate(-0.49944825, -0.79950305, -0.33368596), (0.81988545, -0.3117613, -0.48020074), (0.27989158, -0.51341968, 0.81120955)45.76156, 66.027, 25.95599
8generate(0.4871787, -0.81827491, 0.30509522), (0.82036329, 0.30902311, -0.4811536), (0.29943444, 0.4846967, 0.82183217)-38.33387, 64.79302, 22.37101
9generate(0.80808668, 0.29375765, 0.51059021), (0.32490431, 0.50074504, -0.80230393), (-0.49135843, 0.81422408, 0.30920227)-67.83577, 106.67321, 89.16999
10generate(0.01979176, 0.99980342, -0.00118807), (0.01821599, -0.0015487, -0.99983288), (-0.99963817, 0.01976681, -0.01824306)-1.97352, 133.79057, 134.03901
11generate(-0.48529485, -0.82107441, -0.30054237), (-0.82107441, 0.30980464, 0.47943498), (-0.30054237, 0.47943498, -0.82450978)41.44556, -61.54233, 239.1113
12generate(0.50128228, -0.79648731, 0.33811839), (-0.81916984, -0.31097276, 0.48193021), (-0.27870569, -0.51855946, -0.80834351)-42.72896, -60.51151, 239.16753
13generate(0.78755891, 0.32884188, 0.52116599), (-0.32297775, -0.49999332, 0.80354965), (0.52482029, -0.80116771, -0.28756558)-69.30334, -102.45941, 171.19259
14generate(-0.02208953, 0.99974647, -0.00436513), (-0.01821876, 0.00396293, 0.99982617), (0.99958998, 0.02216522, 0.0181266)-1.55269, -129.41545, 129.12554
15generate(-0.80875642, 0.28905911, -0.51220883), (-0.32605942, 0.5044456, 0.79951228), (0.4894878, 0.81362121, -0.31372317)66.89389, -104.1273, 171.1016
16generate(0.27360412, 0.49694326, 0.82352182), (0.49694326, -0.8060994, 0.32132718), (0.82352182, 0.32132718, -0.46750472)-109.43651, -38.36845, 192.40017
17generate(-0.51492658, 0.79827831, 0.31241377), (0.79827831, 0.31371505, 0.51413482), (0.31241377, 0.51413482, -0.79878847)-42.77625, -66.21629, 235.61269
18generate(-0.99999736, -0.00229827, 6.38E-6), (-0.00229827, 0.99998193, -0.0055544), (6.38E-6, -0.0055544, -0.99998457)0.12546, 0.73125, 263.25117
19generate(-0.5112569, -0.79841685, 0.31803604), (-0.79841685, 0.30430375, -0.51954765), (0.31803604, -0.51954765, -0.79304686)-40.02009, 69.95495, 237.12016
20generate(0.27587211, -0.48986861, 0.82699657), (-0.48986861, -0.8119159, -0.31752372), (0.82699657, -0.31752372, -0.46395621)-107.73311, 45.79001, 193.33183
21generate(0.8294884, 0.29219141, -0.47599704), (-0.29178046, -0.49999997, -0.81539205), (-0.47624906, 0.81524488, -0.32948843)62.02149, 110.62466, 173.23164
22generate(0.34141767, 0.50549323, -0.79240808), (0.50549323, -0.80951242, -0.29860716), (-0.79240808, -0.29860716, -0.53190525)103.23018, 43.23458, 202.33209
23generate(0.01979176, 0.01821599, -0.99963817), (0.99980342, -0.0015487, 0.01976681), (-0.00118807, -0.99983288, -0.01824306)131.59244, -0.46919, 136.21115
24generate(0.30908674, -0.49623973, -0.81130236), (0.50803023, 0.80731279, -0.30025214), (0.80397181, -0.31936217, 0.50163446)107.91258, 39.91048, 66.24571
25generate(0.80950678, -0.32691361, -0.48767435), (-0.29021251, 0.49925297, -0.81640871), (0.51036798, 0.80241758, 0.30927424)64.91536, 108.57025, 89.12563
26generate(-0.31024838, 0.5028451, -0.80677924), (0.49438096, 0.81021256, 0.31486993), (0.81199348, -0.30116841, -0.49996418)105.16704, -41.05773, 198.03631
27generate(-0.30795061, -0.50988622, -0.80323251), (-0.49243483, 0.80779833, -0.32399042), (0.81404813, 0.29576661, -0.49984772)106.91772, 43.09452, 196.71371
28generate(0.50128228, -0.81916984, -0.27870569), (-0.79648731, -0.31097276, -0.51855946), (0.33811839, 0.48193021, -0.80834351)38.50742, 71.17208, 236.93929
29generate(0.99911793, 0.00241371, 0.04192298), (0.00241371, -0.99999709, 5.062E-5), (0.04192298, 5.062E-5, -0.99912084)-5.52316, 4.37271, 263.12267
30generate(0.4975644, 0.81946387, -0.28444443), (0.80021417, -0.30706645, 0.51513831), (0.33479389, -0.48393094, -0.80853194)35.67476, -64.98912, 239.0793
31generate(-0.49940006, -0.81875907, 0.28325459), (0.7971966, -0.30625631, 0.52027364), (-0.33923026, 0.48563428, 0.80565636)-35.39831, -65.66663, 24.53675
32generate(0.30911653, -0.50470778, 0.80605026), (0.49057492, 0.81071506, 0.31949544), (-0.81472892, 0.29666672, 0.4982024)-104.94567, -41.66741, 65.44663
33generate(0.30908674, 0.50803023, 0.80397181), (-0.49623973, 0.80731279, -0.31936217), (-0.81130236, -0.30025214, 0.50163446)-106.88976, 42.48664, 66.30181
34generate(-0.49944825, 0.81988545, 0.27989158), (-0.79950305, -0.3117613, -0.51341968), (-0.33368596, -0.48020074, 0.81120955)-38.54391, 70.49749, 25.92046
35generate(-0.99912057, -0.00011544, -0.04192936), (-0.00011544, -0.99998485, 0.00550379), (-0.04192936, 0.00550379, 0.99910542)5.64023, 3.65509, 0.10824
36generate(-0.01983996, 0.02372256, 0.99952169), (-0.99979709, -0.00395629, -0.01975152), (0.00348584, -0.99971075, 0.02379624)-131.54767, 4.85876, 130.67736
37generate(-0.34258359, 0.50910078, 0.78959033), (-0.50363332, -0.80900097, 0.30310214), (0.79308888, -0.29382618, 0.53355057)-104.95969, -35.90264, 61.98964
38generate(-0.83016078, 0.29292362, 0.47437204), (0.29292362, -0.49479133, 0.81815481), (0.47437204, 0.81815481, 0.32495211)-62.96756, -104.43048, 87.02982
39generate(-0.80875642, -0.32605942, 0.4894878), (0.28905911, 0.5044456, 0.81362121), (-0.51220883, 0.79951228, -0.31372317)-63.60297, -106.02162, 171.19324
40generate(-0.30795061, -0.49243483, 0.81404813), (-0.50988622, 0.80779833, 0.29576661), (-0.80323251, -0.32399042, -0.49984772)-105.98781, -38.47716, 198.1689
41generate(0.82948839, -0.29178046, -0.47624906), (0.29219141, -0.49999997, 0.81524488), (-0.47599704, -0.81539205, -0.32948843)63.33342, -104.03602, 176.80233
42generate(0.80808668, 0.32490431, -0.49135843), (0.29375765, 0.50074504, 0.81422408), (0.51059021, -0.80230393, 0.30920227)63.97302, -106.09316, 92.64905
43generate(0.30911653, 0.49057492, -0.81472892), (-0.50470778, 0.81071506, 0.29666672), (0.80605026, 0.31949544, 0.4982024)106.20269, -38.60234, 65.29836
44generate(0.02213773, -0.02371979, -0.99947351), (-0.99975279, 0.00154206, -0.02218051), (0.00206736, 0.99971746, -0.02367979)131.66245, 5.16642, 132.54799
45generate(0.34374523, -0.50724201, -0.79028145), (-0.50724201, -0.80852438, 0.29831841), (-0.79028145, 0.29831841, -0.53522085)105.16779, -35.27382, 201.46124
46generate(-0.49940006, 0.7971966, -0.33923026), (-0.81875907, -0.30625631, 0.48563428), (0.28325459, 0.52027364, 0.80565636)42.99491, -61.0094, 24.42316
47generate(-0.78681119, -0.32769701, -0.52301322), (-0.32769701, -0.49629005, 0.80393461), (-0.52301322, 0.80393461, 0.28310123)69.66519, -102.5179, 92.62987
48generate(0.02213773, -0.99975279, 0.00206736), (-0.02371979, 0.00154206, 0.99971746), (-0.99947351, -0.02218051, -0.02367979)1.97641, -129.3955, 134.84644
49generate(0.80950678, -0.29021251, 0.51036798), (-0.32691361, 0.49925297, 0.80241758), (-0.48767435, -0.81640871, 0.30927424)-66.52785, -104.49828, 92.731
50generate(0.4871787, 0.82036329, 0.29943444), (-0.81827491, 0.30902311, 0.4846967), (0.30509522, -0.4811536, 0.82183217)-41.17702, -62.23334, 24.48566
51generate(-0.01983996, -0.99979709, 0.00348584), (0.02372256, -0.00395629, -0.99971075), (0.99952169, -0.01975152, 0.02379624)1.79235, 133.77944, 128.47109
52generate(0.78755891, -0.32297775, 0.52482029), (0.32884188, -0.49999332, -0.80116771), (0.52116599, 0.80354965, -0.28756558)-68.35699, 108.7148, 167.67886
53generate(0.4975644, 0.80021417, 0.33479389), (0.81946387, -0.30706645, -0.48393094), (-0.28444443, 0.51513831, -0.80853194)-45.78756, 66.50772, 236.92913
54generate(-0.48906092, 0.81756562, -0.30398334), (0.81756562, 0.30820595, -0.48641089), (-0.30398334, -0.48641089, -0.81914503)38.31046, 65.48695, 240.52037
55generate(-0.8088344, -0.29490252, -0.50874298), (0.32577045, 0.49553833, -0.80518034), (0.48955136, -0.81699098, -0.30473792)67.71646, 107.06315, 173.48961
56generate(-0.31024838, 0.49438096, 0.81199348), (0.5028451, 0.81021256, -0.30116841), (-0.80677924, 0.31486993, -0.49996418)-107.87813, 40.02504, 196.78549
57generate(-0.8088344, 0.32577045, 0.48955136), (-0.29490252, 0.49553833, -0.81699098), (-0.50874298, -0.80518034, -0.30473792)-65.03868, 108.65531, 173.52428
58generate(-0.82881865, -0.2910363, 0.47786767), (-0.2910363, -0.50519067, -0.81245324), (0.47786767, -0.81245324, 0.33400932)-62.149, 110.24918, 89.40814
59generate(-0.34258359, -0.50363332, 0.79308888), (0.50910078, -0.80900097, -0.29382618), (0.78959033, 0.30310214, 0.53355057)-103.20252, 42.60397, 60.68272
60generate(-0.02208953, -0.01821876, 0.99958998), (0.99974647, 0.00396293, 0.02216522), (-0.00436513, 0.99982617, 0.0181266)-131.46468, -0.79693, 127.04557

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Components

#1: Protein Coat protein


Mass: 25220.562 Da / Num. of mol.: 1 / Fragment: residues 32-268
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Sesbania mosaic virus / Genus: Sobemovirus / Plasmid: pSBETA / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21 DE3 / References: UniProt: Q9EB06
#2: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 173 / 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

Crystal growMethod: vapor diffusion, hanging drop / pH: 7.5
Details: 4% PEG 3350, 0.1M MgCl2, Isopropanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.54 Å
DetectorType: MARRESEARCH / Detector: IMAGE PLATE / Date: Jul 14, 2004
RadiationMonochromator: Osmic mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.54 Å / Relative weight: 1
ReflectionResolution: 2.7→20 Å / Num. all: 738540 / Num. obs: 515695 / % possible obs: 97.5 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1
Reflection shellResolution: 2.7→2.8 Å / % possible all: 96.9

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Processing

Software
NameVersionClassification
CNS1.1refinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.7→20 Å / Rfactor Rfree error: 0.002 / Data cutoff high absF: 293017.75 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
RfactorNum. reflection% reflectionSelection details
Rfree0.247 23946 5 %RANDOM
Rwork0.245 ---
obs0.245 482008 91.1 %-
all-515695 --
Solvent computationSolvent model: FLAT MODEL / Bsol: 47.8316 Å2 / ksol: 0.37639 e/Å3
Displacement parametersBiso mean: 15.1 Å2
Baniso -1Baniso -2Baniso -3
1-0.83 Å20 Å20 Å2
2--7.1 Å20 Å2
3----7.93 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.36 Å0.36 Å
Luzzati d res low-5 Å
Luzzati sigma a0.41 Å0.42 Å
Refinement stepCycle: LAST / Resolution: 2.7→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1462 0 1 173 1636
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONc_bond_d0.005
X-RAY DIFFRACTIONc_angle_deg1.3
X-RAY DIFFRACTIONc_dihedral_angle_d25.2
X-RAY DIFFRACTIONc_improper_angle_d0.77
Refine LS restraints NCSNCS model details: CONSTR
LS refinement shellResolution: 2.7→2.87 Å / Rfactor Rfree error: 0.005 / Total num. of bins used: 6
RfactorNum. reflection% reflection
Rfree0.312 3729 5 %
Rwork0.311 71579 -
obs--86.1 %
Xplor file
Refine-IDSerial noParam fileTopol file
X-RAY DIFFRACTION1protein_rep.paramprotein.top
X-RAY DIFFRACTION2water_rep.paramwater.top
X-RAY DIFFRACTION3ion.paramion.top

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