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- PDB-4g0r: Structural characterization of H-1 Parvovirus: comparison of infe... -

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Basic information

Entry
Database: PDB / ID: 4g0r
TitleStructural characterization of H-1 Parvovirus: comparison of infectious virions to replication defective particles
Components
  • Capsid protein VP1
  • DNA (5'-D(P*CP*TP*GP*AP*CP*TP*TP*CP*AP*A)-3')
Keywordsvirus/dna / Beta-barrel / ssDNA binding / ssDNA / icosahedral virus / virus / virus capsid protein / cell / virus-dna complex
Function / homology
Function and homology information


permeabilization of host organelle membrane involved in viral entry into host cell / symbiont entry into host cell via permeabilization of inner membrane / microtubule-dependent intracellular transport of viral material towards nucleus / T=1 icosahedral viral capsid / viral penetration into host nucleus / clathrin-dependent endocytosis of virus by host cell / host cell nucleus / virion attachment to host cell / structural molecule activity / metal ion binding
Similarity search - Function
Empty Capsid Viral Protein 2 / Parvovirus coat protein VP1/VP2 / Phospholipase A2-like domain / Phospholipase A2-like domain / Parvovirus coat protein VP2 / Parvovirus coat protein VP1/VP2 / Parvovirus coat protein VP2 / Capsid/spike protein, ssDNA virus / Beta Complex / Mainly Beta
Similarity search - Domain/homology
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE / DNA / Capsid protein VP1
Similarity search - Component
Biological speciesH-1 parvovirus
H-1 PARVOVIRUS
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.7 Å
AuthorsHalder, S. / Agbandje-McKenna, M. / Nam, H.-J. / Govindasamy, L. / Vogel, M. / Dinsart, C. / Salome, N. / McKenna, R.
CitationJournal: J.Virol. / Year: 2013
Title: Structural characterization of h-1 parvovirus: comparison of infectious virions to empty capsids.
Authors: Halder, S. / Nam, H.J. / Govindasamy, L. / Vogel, M. / Dinsart, C. / Salome, N. / McKenna, R. / Agbandje-McKenna, M.
History
DepositionJul 9, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 27, 2013Provider: repository / Type: Initial release
Revision 1.1Apr 24, 2013Group: Database references
Revision 1.2Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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_asym_id / _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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_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_asym_id / _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_asym_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_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

Downloads & links

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Assembly

Deposited unit
A: Capsid protein VP1
C: DNA (5'-D(P*CP*TP*GP*AP*CP*TP*TP*CP*AP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,03112
Polymers84,3452
Non-polymers68610
Water2,360131
1
A: Capsid protein VP1
C: DNA (5'-D(P*CP*TP*GP*AP*CP*TP*TP*CP*AP*A)-3')
hetero molecules
x 60


Theoretical massNumber of molelcules
Total (without water)5,101,844720
Polymers5,060,713120
Non-polymers41,131600
Water2,162120
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: Capsid protein VP1
C: DNA (5'-D(P*CP*TP*GP*AP*CP*TP*TP*CP*AP*A)-3')
hetero molecules
x 5


  • icosahedral pentamer
  • 425 kDa, 10 polymers
Theoretical massNumber of molelcules
Total (without water)425,15460
Polymers421,72610
Non-polymers3,42850
Water18010
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
point symmetry operation4
4
A: Capsid protein VP1
C: DNA (5'-D(P*CP*TP*GP*AP*CP*TP*TP*CP*AP*A)-3')
hetero molecules
x 6


  • icosahedral 23 hexamer
  • 510 kDa, 12 polymers
Theoretical massNumber of molelcules
Total (without water)510,18472
Polymers506,07112
Non-polymers4,11360
Water21612
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: Capsid protein VP1
C: DNA (5'-D(P*CP*TP*GP*AP*CP*TP*TP*CP*AP*A)-3')
hetero molecules
x 60


  • crystal asymmetric unit, crystal frame
  • 5.1 MDa, 120 polymers
Theoretical massNumber of molelcules
Total (without water)5,101,844720
Polymers5,060,713120
Non-polymers41,131600
Water2,162120
TypeNameSymmetry operationNumber
identity operation1_555x,y,z2
point symmetry operation59
Unit cell
Length a, b, c (Å)255.400, 350.400, 271.600
Angle α, β, γ (deg.)90.00, 90.34, 90.00
Int Tables number4
Space group name H-MP1211
SymmetryPoint symmetry: (Schoenflies symbol: I (icosahedral))
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2generate(-0.53702998, 0.31422001, 0.78285003), (-0.71579999, -0.66079003, -0.22579999), (0.44635001, -0.68163002, 0.57979)44.9926, 60.86179, -0.02758
3generate(0.30596, -0.25233001, 0.91799998), (-0.95156002, -0.05042, 0.30329001), (-0.03024, -0.96632999, -0.25554001)-17.84276, 40.11497, 86.7983
4generate(0.3669, -0.91927999, 0.14252999), (-0.38404, -0.01013, 0.92325997), (-0.84728998, -0.39348, -0.35676)30.6958, -37.94617, 145.68843
5generate(-0.43844, -0.76492, -0.47189), (0.20247, -0.59561002, 0.77733999), (-0.87566, 0.24527, 0.41600999)123.52999, -65.44381, 95.25758
6generate(-0.56865001, -0.58673, 0.57652998), (-0.63990998, 0.75593001, 0.13813999), (-0.51686001, -0.29036999, -0.80532002)60.95393, 31.42523, 154.96082
7generate(-0.60896999, -0.63226002, 0.47896001), (-0.63226002, 0.0223, -0.77443999), (0.47896001, -0.77443999, -0.41332999)70.11805, 92.62602, 65.02741
8generate(-0.99901998, 0.02706, 0.03492), (0.02706, -0.25007999, 0.96785003), (0.03492, 0.96785003, 0.2491)124.98127, -67.14819, 48.53403
9generate(-0.53864002, -0.71907997, -0.43909001), (-0.71907997, 0.12075, 0.68436003), (-0.43909001, 0.68436003, -0.58210999)127.69569, -0.45457, 134.91805
10generate(0.27753001, -0.95730001, 0.081), (-0.95730001, -0.28266001, -0.0607), (0.081, -0.0607, -0.99485999)40.54839, 65.08492, 129.68829
11generate(-0.45225, 0.89153999, -0.02516), (-0.72189999, -0.34933999, 0.59733999), (0.52376002, 0.28830999, 0.80159003)94.21229, 5.60761, -19.95256
12generate(-0.43844, 0.20247, -0.87566), (-0.76490998, -0.59561002, 0.24527), (-0.47189, 0.77733999, 0.41600999)150.82362, 32.14733, 69.5362
13generate(-0.40652001, 0.90437001, -0.12986), (-0.71407998, -0.40316001, -0.57231998), (-0.56993997, -0.13992999, 0.80967999)98.376, 84.17568, 49.1719
14generate(-0.33245999, 0.21697, -0.91781998), (0.21698, -0.92947, -0.29833001), (-0.91781998, -0.29833001, 0.26194)146.92332, 6.34487, 108.35824
15generate(0.40083, -0.19124, 0.89596999), (-0.27728999, 0.90676999, 0.31760001), (-0.87317997, -0.37575001, 0.31042999)-22.3968, -3.80535, 102.23685
16generate(-0.48699999, 0.41661, 0.76763999), (-0.63682002, 0.43213001, -0.63853002), (-0.59773999, -0.79980999, 0.05486)42.83353, 83.73018, 101.96695
17generate(-0.98596001, 0.09348, -0.13834), (0.09348, -0.37744999, -0.92129999), (-0.13834, -0.92129999, 0.36342001)135.8615, 56.32272, 51.84447
18generate(-0.47178999, -0.64213997, 0.60421002), (0.30184001, 0.52623999, 0.79496002), (-0.82844001, 0.55743003, -0.05445)52.91289, -72.96591, 124.05099
19generate(-0.40652001, -0.71407998, -0.56993997), (0.90437001, -0.40316001, -0.13992999), (-0.12986, -0.57231998, 0.80967999)128.12537, -48.15076, 21.13789
20generate(-0.38643, 0.41563001, 0.82336003), (0.37775999, 0.88572001, -0.26982), (-0.84140998, 0.20677, -0.49928001)32.66156, -5.82517, 154.94746
21generate(-0.98101002, 0.18246, -0.06572), (0.18246999, 0.75356001, -0.63154), (-0.06571, -0.63154, -0.77254999)130.63641, 31.06707, 124.00708
22generate(-0.45225, -0.72189999, 0.52376002), (0.89153999, -0.34933999, 0.28830999), (-0.02517, 0.59733999, 0.80159003)57.10633, -76.28209, 15.01482
23generate(-0.53702998, -0.71579999, 0.44635001), (0.31423, -0.66079003, -0.68162), (0.78285003, -0.22579999, 0.57979)67.73991, 26.05963, -21.4642
24generate(-0.98909003, 0.14140999, 0.04137), (0.14140999, 0.83227998, 0.53601003), (0.04137, 0.53601003, -0.84320003)123.912, -45.24143, 121.96039
25generate(-0.56865001, -0.63990998, -0.51687002), (-0.58673, 0.75593001, -0.29036999), (0.57652998, 0.13813999, -0.80531001)134.86559, 57.00447, 85.30941
26generate(-0.46740001, 0.24998, 0.84797001), (0.24998, -0.88266999, 0.398), (0.84797001, 0.39798999, 0.35007)36.15557, -42.82709, -10.08345
27generate(0.32155001, -0.35839, 0.87645), (-0.35839, -0.90280998, -0.23768), (0.87645, -0.23768, -0.41874)-16.02726, 38.89702, 40.07264
28generate(0.44841, -0.43244001, -0.78224999), (-0.43244001, -0.87089002, 0.23355), (-0.78224999, 0.23355, -0.57753003)88.01609, 11.75987, 156.46803
29generate(0.4129, 0.75661999, 0.50699002), (-0.91000003, 0.36563, 0.19547001), (-0.03748, -0.54206997, 0.83949)3.12757, 44.75538, 13.2373
30generate(0.45056999, -0.89004999, 0.0693), (0.67521, 0.39052999, 0.62576002), (-0.58402002, -0.23514999, 0.77692997)30.31602, -85.3121, 52.28136
31generate(-0.48699, -0.63682002, -0.59773999), (0.41661, 0.43213001, -0.79980999), (0.76763999, -0.63853002, 0.05486)135.13057, 27.52654, 14.98932
32generate(-0.37433001, 0.31265, 0.87300003), (0.92583001, 0.07312, 0.37079), (0.05209, 0.94704998, -0.31683001)28.53398, -84.04188, 85.69659
33generate(-0.38643, 0.37775999, -0.84140998), (0.41564, 0.88572001, 0.20677), (0.82336003, -0.26982, -0.49928001)145.19588, -40.45374, 48.89874
34generate(0.41291001, -0.91000003, -0.03748), (0.75661999, 0.36563, -0.54207999), (0.50699002, 0.19547001, 0.83949)39.9328, -11.55508, -21.44614
35generate(0.47505, -0.25955001, 0.84081), (0.73260999, 0.64596999, -0.21452001), (-0.48745999, 0.71789002, 0.49700999)-23.39697, -32.1677, 65.05229
36generate(0.50331998, -0.25972, -0.82414001), (0.74554002, 0.61269999, 0.26223001), (0.43685001, -0.74642003, 0.50202)87.35005, -65.21925, 5.83458
37generate(-0.28042999, 0.95986003, -0.00486), (0.95986003, 0.28040001, -0.00648), (-0.00486, -0.00648, -0.99997002)81.89411, -60.70732, 135.50313
38generate(-0.30033001, 0.32530999, -0.89665002), (0.94660002, -0.01396, -0.32212001), (-0.11731, -0.94550002, -0.30373999)143.4444, -38.52514, 95.60341
39generate(0.53272998, -0.35561001, -0.76795), (0.59647, -0.48596001, 0.63880002), (-0.60035002, -0.79837, -0.04677)81.67798, -81.17807, 109.00302
40generate(-0.30033001, 0.94659001, -0.11731), (0.32530999, -0.01396, -0.94550002), (-0.89665002, -0.32212001, -0.30373999)90.76308, 43.1913, 145.24821
41generate(0.98269999, -0.13578001, 0.12597001), (-0.18395001, -0.79474998, 0.57839), (0.02158, -0.59154999, -0.80598003)-7.41285, -27.37906, 120.70518
42generate(0.53272998, 0.59647, -0.60035002), (-0.35561001, -0.48594999, -0.79837), (-0.76795, 0.63880002, -0.04677)70.34859, 76.62088, 119.67934
43generate(0.60799003, 0.60519999, -0.51388001), (0.60519999, -0.77222002, -0.19340999), (-0.51388001, -0.19340999, -0.83577001)59.70868, -25.47762, 156.82974
44generate(0.50331998, 0.74554002, 0.43685001), (-0.25972, 0.61269999, -0.74642003), (-0.82415003, 0.26223001, 0.50200999)2.1092, 67.0005, 86.16218
45generate(0.99339002, -0.02209, 0.11263), (-0.10004, 0.31446001, 0.94397998), (-0.05627, -0.94901001, 0.31018001)-7.19242, -57.43878, 50.21573
46generate(0.47505, 0.73260999, -0.48745), (-0.25955001, 0.64595997, 0.71789002), (0.84081, -0.21452001, 0.49702001)66.39051, -31.99413, -19.56004
47generate(0.52460003, 0.62559998, 0.57743001), (0.62559003, -0.74330002, 0.23694), (0.57743001, 0.23694, -0.78130001)-8.74899, -55.86823, 83.62868
48generate(0.99339002, -0.10003, -0.05627), (-0.02209, 0.31446999, -0.94901001), (0.11263, 0.94397998, 0.31018001)4.22509, 65.55832, 39.45545
49generate(0.57235003, 0.66456997, 0.48038), (0.68932998, -0.07266, -0.72079003), (-0.44411001, 0.74369001, -0.49969)-5.23058, 4.8119, 129.66624
50generate(-0.99708998, -0.00257, -0.07615), (-0.00256, -0.99773997, 0.06718), (-0.07615, 0.06718, 0.99483001)132.36584, -4.37772, 5.19989
51generate(0.57235003, 0.68932998, -0.44411001), (0.66456997, -0.07266, 0.74369001), (0.48038, -0.72079003, -0.49969)57.26312, -92.60579, 70.77505
52generate(0.42605999, -0.36285001, 0.82874), (0.68248999, -0.47242001, -0.55770999), (0.59388, 0.80321997, 0.04636)-19.45959, -5.77561, 26.63229
53generate(0.40083, -0.27728999, -0.87317997), (-0.19125, 0.90676999, -0.37575001), (0.89596999, 0.31760001, 0.31042999)97.19367, 37.5818, -10.46185
54generate(-0.37432, 0.92583001, 0.05209), (0.31265, 0.07312, 0.94704998), (0.87300003, 0.37079, -0.31683001)84.02524, -83.93491, 33.40279
55generate(-0.47178999, 0.30184001, -0.82844001), (-0.64213997, 0.52623999, 0.55743003), (0.60421002, 0.79496002, -0.05445)149.75621, 3.22372, 32.78895
56generate(0.30596, -0.95156002, -0.03024), (-0.25233001, -0.05042, -0.96632999), (0.91799998, 0.30329001, -0.25554001)46.25617, 81.39556, 26.39338
57generate(0.98269999, -0.18395001, 0.02159), (-0.13578001, -0.79474998, -0.59154999), (0.12597001, 0.57837999, -0.80598003)-0.35692, 48.63725, 114.05568
58generate(0.45056999, 0.67522001, -0.58401), (-0.89004999, 0.39052999, -0.23515999), (0.06929, 0.62575001, 0.77693999)74.47799, 72.5939, 10.66388
59generate(0.42605001, 0.68248999, 0.59388), (-0.36285001, -0.47242001, 0.80321997), (0.82874, -0.55769998, 0.04636)-3.58394, -31.18159, 11.67122
60generate(0.3669, -0.38404, -0.84728998), (-0.91927999, -0.01014, -0.39348), (0.14252, 0.92325997, -0.35676)97.6048, 85.15772, 82.63463
DetailsT=1 symmetry

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Components

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Protein / DNA chain , 2 types, 2 molecules AC

#1: Protein Capsid protein VP1 / Coat protein VP1


Mass: 81341.227 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) H-1 parvovirus / References: UniProt: P03136
#2: DNA chain DNA (5'-D(P*CP*TP*GP*AP*CP*TP*TP*CP*AP*A)-3')


Mass: 3003.992 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) H-1 PARVOVIRUS

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Non-polymers , 6 types, 141 molecules

#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-DC / 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE


Type: DNA linking / Mass: 307.197 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C9H14N3O7P / Comment: dCMP*YM
#5: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#6: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#7: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 131 / Source method: isolated from a natural source / Formula: H2O

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Details

Sequence detailsAUTHORS HAVE DEPOSITED THE CORRECT SEQUENCE IN THE GENBANK DATABASE ACCESSION CODE JX505432.1

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: The reservoir solution contained 1-3% (w/v) polyethylene glycol 8000 (PEG 8000), 150 mM NaCl, and 8mM CaCl2.2H2O as precipitants in 10 mM Tris. The drops were prepared by mixing equivolume ...Details: The reservoir solution contained 1-3% (w/v) polyethylene glycol 8000 (PEG 8000), 150 mM NaCl, and 8mM CaCl2.2H2O as precipitants in 10 mM Tris. The drops were prepared by mixing equivolume of virus solution (10mg/ml) in Tris-HCl Buffer (10 mM Tris-HCl, 150 mM NaCl, 8mM CaCl2.2H2O) with reservoir solution, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

DiffractionMean temperature: 277 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: F1 / Wavelength: 0.9186 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Jun 4, 2010 / Details: mirror
RadiationMonochromator: Horizontal bent Si(111), asymmetrically cut with water cooled Cu Block
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9186 Å / Relative weight: 1
ReflectionResolution: 2.7→50 Å / Num. all: 1210268 / Num. obs: 1127217 / % possible obs: 93.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.6 % / Rsym value: 0.132 / Net I/σ(I): 6.8
Reflection shellResolution: 2.7→2.8 Å / Redundancy: 2.4 % / Mean I/σ(I) obs: 2.4 / Rsym value: 0.378 / % possible all: 94.7

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Processing

Software
NameVersionClassification
HKL-2000data collection
AMoREphasing
CNS1.3refinement
HKL-2000data reduction
SCALEPACKdata scaling
RefinementResolution: 2.7→50 Å / Occupancy max: 1 / Occupancy min: 0.3 / σ(F): 0
RfactorNum. reflection% reflection
Rfree0.2169 56289 4.3 %
Rwork0.216 --
obs--86.7 %
Solvent computationBsol: 29.2406 Å2
Displacement parametersBiso max: 131.9 Å2 / Biso mean: 33.126 Å2 / Biso min: 14.14 Å2
Baniso -1Baniso -2Baniso -3
1--3.118 Å2-0 Å21.62 Å2
2--1.979 Å2-0 Å2
3---1.139 Å2
Refinement stepCycle: LAST / Resolution: 2.7→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4375 194 40 131 4740
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONc_bond_d0.006
X-RAY DIFFRACTIONc_angle_d1.365
X-RAY DIFFRACTIONc_mcbond_it1.1411.5
X-RAY DIFFRACTIONc_scbond_it2.0362
X-RAY DIFFRACTIONc_mcangle_it1.9912
X-RAY DIFFRACTIONc_scangle_it3.1642.5
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.7-2.80.311152820.319856510384780
2.8-2.910.289754530.291810164710710082.5
2.91-3.040.275454440.275110463311007784.7
3.04-3.20.262156960.259310612411182086.2
3.2-3.40.238757620.237310852811429087.9
3.4-3.660.225656880.22311004211573089.1
3.66-4.030.205457500.205911044511619589.4
4.03-4.620.1757770.170611203811781590.6
4.62-5.810.167858590.16911081911667889.6
5.81-500.191655780.189310808711366586.8

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