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- PDB-6upu: Crystal structure of the Orientia tsutsugamushi OtDUB in complex ... -

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Basic information

Entry
Database: PDB / ID: 6upu
TitleCrystal structure of the Orientia tsutsugamushi OtDUB in complex with three molecules of ubiquitin
Components
  • ULP_PROTEASE domain-containing protein
  • Ubiquitin
KeywordsHYDROLASE / deubiquitylase / Orientia / CE clan / ubiquitin
Function / homology
Function and homology information


cysteine-type peptidase activity / Maturation of protein E / Maturation of protein E / ER Quality Control Compartment (ERQC) / Myoclonic epilepsy of Lafora / FLT3 signaling by CBL mutants / Prevention of phagosomal-lysosomal fusion / IRAK2 mediated activation of TAK1 complex / Alpha-protein kinase 1 signaling pathway / Glycogen synthesis ...cysteine-type peptidase activity / Maturation of protein E / Maturation of protein E / ER Quality Control Compartment (ERQC) / Myoclonic epilepsy of Lafora / FLT3 signaling by CBL mutants / Prevention of phagosomal-lysosomal fusion / IRAK2 mediated activation of TAK1 complex / Alpha-protein kinase 1 signaling pathway / Glycogen synthesis / IRAK1 recruits IKK complex / IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation / Membrane binding and targetting of GAG proteins / Endosomal Sorting Complex Required For Transport (ESCRT) / IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation / PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1 / Negative regulation of FLT3 / Constitutive Signaling by NOTCH1 HD Domain Mutants / Regulation of FZD by ubiquitination / TICAM1,TRAF6-dependent induction of TAK1 complex / NOTCH2 Activation and Transmission of Signal to the Nucleus / TICAM1-dependent activation of IRF3/IRF7 / APC/C:Cdc20 mediated degradation of Cyclin B / p75NTR recruits signalling complexes / Downregulation of ERBB4 signaling / APC-Cdc20 mediated degradation of Nek2A / PINK1-PRKN Mediated Mitophagy / TRAF6-mediated induction of TAK1 complex within TLR4 complex / TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling / Pexophagy / Regulation of innate immune responses to cytosolic DNA / InlA-mediated entry of Listeria monocytogenes into host cells / VLDLR internalisation and degradation / Downregulation of ERBB2:ERBB3 signaling / NF-kB is activated and signals survival / NRIF signals cell death from the nucleus / Regulation of PTEN localization / Activated NOTCH1 Transmits Signal to the Nucleus / Regulation of BACH1 activity / Translesion synthesis by REV1 / Synthesis of active ubiquitin: roles of E1 and E2 enzymes / Translesion synthesis by POLK / MAP3K8 (TPL2)-dependent MAPK1/3 activation / TICAM1, RIP1-mediated IKK complex recruitment / Downregulation of TGF-beta receptor signaling / Activation of IRF3, IRF7 mediated by TBK1, IKKε (IKBKE) / Translesion synthesis by POLI / Gap-filling DNA repair synthesis and ligation in GG-NER / Josephin domain DUBs / Regulation of activated PAK-2p34 by proteasome mediated degradation / InlB-mediated entry of Listeria monocytogenes into host cell / IKK complex recruitment mediated by RIP1 / JNK (c-Jun kinases) phosphorylation and activation mediated by activated human TAK1 / TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition) / N-glycan trimming in the ER and Calnexin/Calreticulin cycle / Autodegradation of Cdh1 by Cdh1:APC/C / TNFR1-induced NF-kappa-B signaling pathway / APC/C:Cdc20 mediated degradation of Securin / Asymmetric localization of PCP proteins / TCF dependent signaling in response to WNT / SCF-beta-TrCP mediated degradation of Emi1 / NIK-->noncanonical NF-kB signaling / Ubiquitin-dependent degradation of Cyclin D / Regulation of NF-kappa B signaling / AUF1 (hnRNP D0) binds and destabilizes mRNA / TNFR2 non-canonical NF-kB pathway / activated TAK1 mediates p38 MAPK activation / Assembly of the pre-replicative complex / Vpu mediated degradation of CD4 / NOTCH3 Activation and Transmission of Signal to the Nucleus / Negative regulators of DDX58/IFIH1 signaling / Deactivation of the beta-catenin transactivating complex / Degradation of DVL / Ubiquitin Mediated Degradation of Phosphorylated Cdc25A / Regulation of signaling by CBL / Dectin-1 mediated noncanonical NF-kB signaling / Cdc20:Phospho-APC/C mediated degradation of Cyclin A / Fanconi Anemia Pathway / Hh mutants are degraded by ERAD / Recognition of DNA damage by PCNA-containing replication complex / Negative regulation of FGFR3 signaling / Peroxisomal protein import / Degradation of AXIN / Degradation of GLI1 by the proteasome / Downregulation of SMAD2/3:SMAD4 transcriptional activity / Activation of NF-kappaB in B cells / Regulation of TNFR1 signaling / Termination of translesion DNA synthesis / Negative regulation of FGFR2 signaling / Hedgehog ligand biogenesis / Defective CFTR causes cystic fibrosis / Stabilization of p53 / EGFR downregulation / Negative regulation of FGFR4 signaling / Negative regulation of NOTCH4 signaling / Iron uptake and transport / GSK3B and BTRC:CUL1-mediated-degradation of NFE2L2 / Negative regulation of FGFR1 signaling / G2/M Checkpoints / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription
Similarity search - Function
Ubiquitin-like protease family profile. / Ulp1 protease family, C-terminal catalytic domain / Ulp1 protease family, C-terminal catalytic domain / Papain-like cysteine peptidase superfamily / Ubiquitin domain signature. / Ubiquitin conserved site / Ubiquitin domain / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. ...Ubiquitin-like protease family profile. / Ulp1 protease family, C-terminal catalytic domain / Ulp1 protease family, C-terminal catalytic domain / Papain-like cysteine peptidase superfamily / Ubiquitin domain signature. / Ubiquitin conserved site / Ubiquitin domain / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / Ubiquitin-like domain superfamily
Similarity search - Domain/homology
Ubiquitin-like protease family profile domain-containing protein / Ubiquitin C / Polyubiquitin-C
Similarity search - Component
Biological speciesOrientia tsutsugamushi (bacteria)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsLim, C.S. / Ronau, J.A. / Xiong, Y.
Funding support United States, 3items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01-AI116313 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R01-GM046904 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R01-GM053756 United States
CitationJournal: Nat Commun / Year: 2020
Title: A deubiquitylase with an unusually high-affinity ubiquitin-binding domain from the scrub typhus pathogen Orientia tsutsugamushi.
Authors: Berk, J.M. / Lim, C. / Ronau, J.A. / Chaudhuri, A. / Chen, H. / Beckmann, J.F. / Loria, J.P. / Xiong, Y. / Hochstrasser, M.
History
DepositionOct 18, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 1, 2020Provider: repository / Type: Initial release
Revision 1.1Apr 14, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Mar 13, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 1.3Apr 3, 2024Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ULP_PROTEASE domain-containing protein
B: Ubiquitin
C: Ubiquitin
D: Ubiquitin
E: ULP_PROTEASE domain-containing protein
F: Ubiquitin
G: Ubiquitin
H: Ubiquitin
I: ULP_PROTEASE domain-containing protein
J: Ubiquitin
K: Ubiquitin
L: Ubiquitin
M: ULP_PROTEASE domain-containing protein
N: Ubiquitin
O: Ubiquitin
P: Ubiquitin


Theoretical massNumber of molelcules
Total (without water)221,86516
Polymers221,86516
Non-polymers00
Water8,575476
1
A: ULP_PROTEASE domain-containing protein
B: Ubiquitin
C: Ubiquitin
D: Ubiquitin


Theoretical massNumber of molelcules
Total (without water)55,4664
Polymers55,4664
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: ULP_PROTEASE domain-containing protein
F: Ubiquitin
G: Ubiquitin
H: Ubiquitin


Theoretical massNumber of molelcules
Total (without water)55,4664
Polymers55,4664
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
I: ULP_PROTEASE domain-containing protein
J: Ubiquitin
K: Ubiquitin
L: Ubiquitin


Theoretical massNumber of molelcules
Total (without water)55,4664
Polymers55,4664
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
M: ULP_PROTEASE domain-containing protein
N: Ubiquitin
O: Ubiquitin
P: Ubiquitin


Theoretical massNumber of molelcules
Total (without water)55,4664
Polymers55,4664
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)119.745, 144.074, 143.474
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21E
12A
22I
13A
23M
14B
24C
15B
25D
16B
26F
17B
27G
18B
28H
19B
29J
110B
210K
111B
211L
112B
212N
113B
213O
114B
214P
115C
215D
116C
216F
117C
217G
118C
218H
119C
219J
120C
220K
121C
221L
122C
222N
123C
223O
124C
224P
125D
225F
126D
226G
127D
227H
128D
228J
129D
229K
130D
230L
131D
231N
132D
232O
133D
233P
134E
234I
135E
235M
136F
236G
137F
237H
138F
238J
139F
239K
140F
240L
141F
241N
142F
242O
143F
243P
144G
244H
145G
245J
146G
246K
147G
247L
148G
248N
149G
249O
150G
250P
151H
251J
152H
252K
153H
253L
154H
254N
155H
255O
156H
256P
157I
257M
158J
258K
159J
259L
160J
260N
161J
261O
162J
262P
163K
263L
164K
264N
165K
265O
166K
266P
167L
267N
168L
268O
169L
269P
170N
270O
171N
271P
172O
272P

NCS domain segments:

Component-ID: _ / Refine code: _

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ALAALALEULEUAA2 - 2583 - 259
21ALAALALEULEUEE2 - 2583 - 259
12ALAALALEULEUAA2 - 2583 - 259
22ALAALALEULEUII2 - 2583 - 259
13ALAALALEULEUAA2 - 2583 - 259
23ALAALALEULEUMM2 - 2583 - 259
14METMETGLYGLYBB1 - 754 - 78
24METMETGLYGLYCC1 - 754 - 78
15METMETGLYGLYBB1 - 754 - 78
25METMETGLYGLYDD1 - 754 - 78
16GLYGLYGLYGLYBB0 - 763 - 79
26GLYGLYGLYGLYFF0 - 763 - 79
17METMETARGARGBB1 - 744 - 77
27METMETARGARGGG1 - 744 - 77
18GLYGLYARGARGBB0 - 743 - 77
28GLYGLYARGARGHH0 - 743 - 77
19GLYGLYGLYGLYBB0 - 763 - 79
29GLYGLYGLYGLYJJ0 - 763 - 79
110GLYGLYLEULEUBB0 - 733 - 76
210GLYGLYLEULEUKK0 - 733 - 76
111METMETGLYGLYBB1 - 754 - 78
211METMETGLYGLYLL1 - 754 - 78
112GLYGLYGLYGLYBB0 - 753 - 78
212GLYGLYGLYGLYNN0 - 753 - 78
113METMETARGARGBB1 - 744 - 77
213METMETARGARGOO1 - 744 - 77
114GLYGLYGLYGLYBB0 - 763 - 79
214GLYGLYGLYGLYPP0 - 763 - 79
115METMETGLYGLYCC1 - 764 - 79
215METMETGLYGLYDD1 - 764 - 79
116METMETGLYGLYCC1 - 754 - 78
216METMETGLYGLYFF1 - 754 - 78
117METMETARGARGCC1 - 744 - 77
217METMETARGARGGG1 - 744 - 77
118METMETARGARGCC1 - 744 - 77
218METMETARGARGHH1 - 744 - 77
119METMETGLYGLYCC1 - 754 - 78
219METMETGLYGLYJJ1 - 754 - 78
120METMETLEULEUCC1 - 734 - 76
220METMETLEULEUKK1 - 734 - 76
121METMETGLYGLYCC1 - 764 - 79
221METMETGLYGLYLL1 - 764 - 79
122METMETGLYGLYCC1 - 754 - 78
222METMETGLYGLYNN1 - 754 - 78
123METMETARGARGCC1 - 744 - 77
223METMETARGARGOO1 - 744 - 77
124METMETGLYGLYCC1 - 754 - 78
224METMETGLYGLYPP1 - 754 - 78
125METMETGLYGLYDD1 - 754 - 78
225METMETGLYGLYFF1 - 754 - 78
126METMETARGARGDD1 - 744 - 77
226METMETARGARGGG1 - 744 - 77
127METMETARGARGDD1 - 744 - 77
227METMETARGARGHH1 - 744 - 77
128METMETGLYGLYDD1 - 754 - 78
228METMETGLYGLYJJ1 - 754 - 78
129METMETLEULEUDD1 - 734 - 76
229METMETLEULEUKK1 - 734 - 76
130METMETGLYGLYDD1 - 764 - 79
230METMETGLYGLYLL1 - 764 - 79
131METMETGLYGLYDD1 - 754 - 78
231METMETGLYGLYNN1 - 754 - 78
132METMETARGARGDD1 - 744 - 77
232METMETARGARGOO1 - 744 - 77
133METMETGLYGLYDD1 - 754 - 78
233METMETGLYGLYPP1 - 754 - 78
134ALAALAASNASNEE2 - 2593 - 260
234ALAALAASNASNII2 - 2593 - 260
135ALAALAASNASNEE2 - 2593 - 260
235ALAALAASNASNMM2 - 2593 - 260
136METMETARGARGFF1 - 744 - 77
236METMETARGARGGG1 - 744 - 77
137GLYGLYARGARGFF0 - 743 - 77
237GLYGLYARGARGHH0 - 743 - 77
138GLYGLYGLYGLYFF0 - 763 - 79
238GLYGLYGLYGLYJJ0 - 763 - 79
139GLYGLYLEULEUFF0 - 733 - 76
239GLYGLYLEULEUKK0 - 733 - 76
140METMETGLYGLYFF1 - 754 - 78
240METMETGLYGLYLL1 - 754 - 78
141GLYGLYGLYGLYFF0 - 753 - 78
241GLYGLYGLYGLYNN0 - 753 - 78
142METMETARGARGFF1 - 744 - 77
242METMETARGARGOO1 - 744 - 77
143GLYGLYGLYGLYFF0 - 763 - 79
243GLYGLYGLYGLYPP0 - 763 - 79
144METMETARGARGGG1 - 744 - 77
244METMETARGARGHH1 - 744 - 77
145METMETARGARGGG1 - 744 - 77
245METMETARGARGJJ1 - 744 - 77
146METMETLEULEUGG1 - 734 - 76
246METMETLEULEUKK1 - 734 - 76
147METMETARGARGGG1 - 744 - 77
247METMETARGARGLL1 - 744 - 77
148METMETARGARGGG1 - 744 - 77
248METMETARGARGNN1 - 744 - 77
149METMETGLYGLYGG1 - 754 - 78
249METMETGLYGLYOO1 - 754 - 78
150METMETARGARGGG1 - 744 - 77
250METMETARGARGPP1 - 744 - 77
151GLYGLYARGARGHH0 - 743 - 77
251GLYGLYARGARGJJ0 - 743 - 77
152GLYGLYLEULEUHH0 - 733 - 76
252GLYGLYLEULEUKK0 - 733 - 76
153METMETARGARGHH1 - 744 - 77
253METMETARGARGLL1 - 744 - 77
154GLYGLYARGARGHH0 - 743 - 77
254GLYGLYARGARGNN0 - 743 - 77
155METMETARGARGHH1 - 744 - 77
255METMETARGARGOO1 - 744 - 77
156GLYGLYARGARGHH0 - 743 - 77
256GLYGLYARGARGPP0 - 743 - 77
157ALAALAASNASNII2 - 2593 - 260
257ALAALAASNASNMM2 - 2593 - 260
158GLYGLYLEULEUJJ0 - 733 - 76
258GLYGLYLEULEUKK0 - 733 - 76
159METMETGLYGLYJJ1 - 754 - 78
259METMETGLYGLYLL1 - 754 - 78
160GLYGLYGLYGLYJJ0 - 753 - 78
260GLYGLYGLYGLYNN0 - 753 - 78
161METMETARGARGJJ1 - 744 - 77
261METMETARGARGOO1 - 744 - 77
162GLYGLYGLYGLYJJ0 - 763 - 79
262GLYGLYGLYGLYPP0 - 763 - 79
163METMETLEULEUKK1 - 734 - 76
263METMETLEULEULL1 - 734 - 76
164GLYGLYLEULEUKK0 - 733 - 76
264GLYGLYLEULEUNN0 - 733 - 76
165METMETLEULEUKK1 - 734 - 76
265METMETLEULEUOO1 - 734 - 76
166GLYGLYLEULEUKK0 - 733 - 76
266GLYGLYLEULEUPP0 - 733 - 76
167METMETGLYGLYLL1 - 754 - 78
267METMETGLYGLYNN1 - 754 - 78
168METMETARGARGLL1 - 744 - 77
268METMETARGARGOO1 - 744 - 77
169METMETGLYGLYLL1 - 754 - 78
269METMETGLYGLYPP1 - 754 - 78
170METMETARGARGNN1 - 744 - 77
270METMETARGARGOO1 - 744 - 77
171GLYGLYGLYGLYNN0 - 753 - 78
271GLYGLYGLYGLYPP0 - 753 - 78
172METMETARGARGOO1 - 744 - 77
272METMETARGARGPP1 - 744 - 77

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72

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Components

#1: Protein
ULP_PROTEASE domain-containing protein / DUB


Mass: 29222.207 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Orientia tsutsugamushi (strain Ikeda) (bacteria)
Strain: Ikeda / Gene: OTT_1962 / Production host: Escherichia coli (E. coli) / References: UniProt: B3CVM3
#2: Protein
Ubiquitin


Mass: 8747.986 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: UBC / Production host: Escherichia coli (E. coli) / References: UniProt: F5H388, UniProt: P0CG48*PLUS
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 476 / 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: 2.81 Å3/Da / Density % sol: 56.24 %
Crystal growTemperature: 298 K / Method: microbatch / pH: 7.5 / Details: 150 mM potassium thiocyanate, 32.5% (w/v) PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.98 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 12, 2019
RadiationMonochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.98 Å / Relative weight: 1
Reflection twin
Crystal-IDIDOperatorDomain-IDFraction
11H, K, L10.742
11-H, -L, -K20.258
ReflectionResolution: 2.2→70 Å / Num. obs: 121784 / % possible obs: 97.5 % / Redundancy: 3.6 % / Rmerge(I) obs: 0.102 / Rpim(I) all: 0.06 / Rrim(I) all: 0.119 / Χ2: 1.101 / Net I/σ(I): 9.5 / Num. measured all: 435082
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.2-2.243.20.69660910.3950.4520.8350.87799
2.24-2.283.20.64161140.470.4170.770.8999
2.28-2.323.20.59461510.510.3840.7120.87899.2
2.32-2.373.20.54760630.5570.3530.6550.89199
2.37-2.423.10.48861750.6210.3170.5860.87198.8
2.42-2.483.10.44960290.6640.2930.5390.91297.7
2.48-2.5430.39560140.6970.2610.4760.9197.4
2.54-2.612.90.35560250.730.2370.430.91296.8
2.61-2.692.80.28456600.8220.1890.3430.97692.2
2.69-2.773.30.25359170.8770.1580.30.97394.7
2.77-2.873.70.21960600.9250.1280.2541.0897.3
2.87-2.993.90.18760050.9460.1060.2161.12696.9
2.99-3.1240.15160040.9640.0850.1741.17496.2
3.12-3.2940.1260920.9750.0670.1381.33998.2
3.29-3.4940.08662310.9870.0480.11.40699.2
3.49-3.763.90.07161960.990.040.0821.4998.8
3.76-4.143.80.05958640.9930.0320.0681.51293.3
4.14-4.744.60.05163160.9950.0260.0571.21100
4.74-5.974.40.04863670.9960.0250.0541.08899.6
5.97-7040.03564100.9980.0180.0390.96196.7

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Processing

Software
NameVersionClassification
REFMAC5.8.0238refinement
HKL-2000data scaling
PDB_EXTRACT3.25data extraction
HKL-2000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: OTDUB

Resolution: 2.2→56.7 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.931 / SU B: 7.523 / SU ML: 0.092 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.046 / ESU R Free: 0.037 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2093 5982 4.9 %RANDOM
Rwork0.1762 ---
obs0.1778 115715 96.92 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 165 Å2 / Biso mean: 58.856 Å2 / Biso min: 21.29 Å2
Baniso -1Baniso -2Baniso -3
1--9.4 Å20 Å20 Å2
2---2.83 Å20 Å2
3---12.23 Å2
Refinement stepCycle: final / Resolution: 2.2→56.7 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15348 0 0 476 15824
Biso mean---51.64 -
Num. residues----1948
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.01315516
X-RAY DIFFRACTIONr_bond_other_d0.0010.01714878
X-RAY DIFFRACTIONr_angle_refined_deg1.8611.6420944
X-RAY DIFFRACTIONr_angle_other_deg1.3751.58134739
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.65551932
X-RAY DIFFRACTIONr_dihedral_angle_2_deg41.35124.9800
X-RAY DIFFRACTIONr_dihedral_angle_3_deg20.826153044
X-RAY DIFFRACTIONr_dihedral_angle_4_deg22.7191572
X-RAY DIFFRACTIONr_chiral_restr0.0980.22141
X-RAY DIFFRACTIONr_gen_planes_refined0.0120.0217028
X-RAY DIFFRACTIONr_gen_planes_other0.0020.022690
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A79890.11
12E79890.11
21A82010.08
22I82010.08
31A80190.11
32M80190.11
41B20700.14
42C20700.14
51B20810.13
52D20810.13
61B22390.09
62F22390.09
71B20820.13
72G20820.13
81B20660.13
82H20660.13
91B22580.08
92J22580.08
101B20690.13
102K20690.13
111B20960.13
112L20960.13
121B22270.08
122N22270.08
131B20830.13
132O20830.13
141B21030.13
142P21030.13
151C21910.11
152D21910.11
161C20560.14
162F20560.14
171C22440.08
172G22440.08
181C21640.11
182H21640.11
191C20670.14
192J20670.14
201C22120.06
202K22120.06
211C22080.11
212L22080.11
221C20540.14
222N20540.14
231C22050.08
232O22050.08
241C22060.1
242P22060.1
251D20680.13
252F20680.13
261D21980.1
262G21980.1
271D22120.09
272H22120.09
281D20670.14
282J20670.14
291D21620.1
292K21620.1
301D22570.09
302L22570.09
311D20650.13
312N20650.13
321D21590.11
322O21590.11
331D22290.09
332P22290.09
341E80450.1
342I80450.1
351E81620.1
352M81620.1
361F20610.13
362G20610.13
371F20490.13
372H20490.13
381F22220.09
382J22220.09
391F20500.12
392K20500.12
401F20770.13
402L20770.13
411F22560.07
412N22560.07
421F20670.12
422O20670.12
431F20880.13
432P20880.13
441G21760.1
442H21760.1
451G20680.14
452J20680.14
461G22250.05
462K22250.05
471G22020.09
472L22020.09
481G20590.13
482N20590.13
491G22190.07
492O22190.07
501G22030.09
502P22030.09
511H20670.14
512J20670.14
521H21500.1
522K21500.1
531H22220.08
532L22220.08
541H20640.13
542N20640.13
551H21450.11
552O21450.11
561H22230.08
562P22230.08
571I80760.1
572M80760.1
581J20650.13
582K20650.13
591J20800.14
592L20800.14
601J22270.09
602N22270.09
611J20710.13
612O20710.13
621J20990.14
622P20990.14
631K21720.09
632L21720.09
641K20480.12
642N20480.12
651K21960.06
652O21960.06
661K21820.08
662P21820.08
671L20770.13
672N20770.13
681L21710.1
682O21710.1
691L22420.08
692P22420.08
701N20710.13
702O20710.13
711N20740.13
712P20740.13
721O21690.1
722P21690.1
LS refinement shellResolution: 2.203→2.261 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.27 383 -
Rwork0.229 7744 -
all-8127 -
obs--88.36 %
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)
10.95640.9952-0.05152.0024-0.0860.5339-0.04430.0292-0.0382-0.1142-0.0133-0.06830.1010.12280.05760.02980.033-0.00860.08850.00320.1158-37.174-26.79227.248
20.69540.6178-0.75392.867-1.10863.3949-0.05820.09320.1718-0.18160.00870.0825-0.2431-0.09090.04950.05810.0028-0.0540.0697-0.01330.158-47.848-13.74918.436
31.83810.2087-0.38883.0981-0.64983.88390.07460.20540.0767-0.3089-0.1674-0.2335-0.02270.27530.09280.1271-0.02130.02970.2681-0.00160.1877-8.518-1.99913.076
41.8777-0.444-1.36431.70790.03534.2559-0.02240.3003-0.0335-0.36530.0109-0.12870.45970.00820.01150.4562-0.0272-0.01110.27150.00830.2485-45.962-31.867-5.639
51.32010.0562-0.7690.50720.08641.15260.03320.1086-0.0696-0.06770.05390.03370.0517-0.0571-0.08710.0286-0.0048-0.04760.1197-0.00520.1112-101.332-4.48933.182
61.1450.6841-1.4951.5009-0.62213.17920.0426-0.1134-0.19790.1304-0.0066-0.09780.19740.0189-0.03610.0561-0.0182-0.06710.12290.0040.1639-93.712-7.72550.719
71.4207-1.14410.95863.3195-0.93360.99890.2929-0.0752-0.43690.0158-0.16710.2080.5785-0.2362-0.12580.6126-0.19420.00420.3591-0.00930.4855-126.581-31.81546.6
81.294-0.13190.01634.1845-0.5641.2447-0.08360.0389-0.13210.07210.0683-0.09970.16930.04430.01520.22950.0333-0.02230.188-0.02320.2411-78.852-29.71836.797
90.6735-0.0368-0.67210.4822-0.02671.4026-0.0046-0.1086-0.01950.09650.0173-0.0640.08480.1063-0.01270.0363-0.0047-0.03320.1375-0.03250.1156-67.127-10.365-5.927
100.5851-0.0487-0.19632.60621.07343.0112-0.00970.0918-0.0496-0.2520.01740.06550.1411-0.0341-0.00770.0549-0.0345-0.00710.1338-0.01630.109-78.691-18.232-18.696
112.59630.51190.37833.43191.06172.09330.01230.1327-0.2369-0.0580.1212-0.42450.29090.2929-0.13350.24410.03410.05310.2159-0.00920.2672-40.143-25.439-32.701
122.5238-0.62540.93453.3318-0.32342.97620.0005-0.0366-0.54870.26270.0321-0.09820.5760.1447-0.03260.4687-0.0056-0.01660.22920.00210.3345-77.33-42.498-0.881
131.3974-0.82580.10330.7111-0.02650.30780.0112-0.02340.0922-0.0329-0.0389-0.0926-0.07130.08240.02760.0239-0.0263-0.00710.06730.01520.1663-48.0196.46640.715
141.3212-0.31950.21042.5625-0.51272.64440.044-0.0474-0.0937-0.01670.00280.00940.0795-0.1329-0.04680.00880.0129-0.0060.0688-0.00310.1685-56.457-10.75843.934
152.50541.2226-0.5061.1881-0.68264.02070.1362-0.46-0.00240.438-0.0836-0.0207-0.03040.2936-0.05270.3090.0318-0.02430.3093-0.02850.2585-24.678-7.09569.686
162.970.5322-0.30223.0208-0.01013.71020.057-0.36680.02560.4117-0.1854-0.0097-0.01910.11720.12840.0976-0.0106-0.01380.19950.0240.1356-72.1014.43564.487
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 259
2X-RAY DIFFRACTION1A301 - 373
3X-RAY DIFFRACTION1M320
4X-RAY DIFFRACTION2B0 - 76
5X-RAY DIFFRACTION2B101 - 120
6X-RAY DIFFRACTION3C1 - 76
7X-RAY DIFFRACTION3C101 - 114
8X-RAY DIFFRACTION4D1 - 76
9X-RAY DIFFRACTION4D101 - 105
10X-RAY DIFFRACTION5E2 - 259
11X-RAY DIFFRACTION5E301 - 368
12X-RAY DIFFRACTION5F119
13X-RAY DIFFRACTION5H113
14X-RAY DIFFRACTION5M341
15X-RAY DIFFRACTION6F0 - 76
16X-RAY DIFFRACTION7G1 - 75
17X-RAY DIFFRACTION7G101 - 108
18X-RAY DIFFRACTION8H0 - 75
19X-RAY DIFFRACTION9I2 - 259
20X-RAY DIFFRACTION9I301 - 361
21X-RAY DIFFRACTION9J108
22X-RAY DIFFRACTION10J0 - 76
23X-RAY DIFFRACTION11K0 - 74
24X-RAY DIFFRACTION11K101 - 111
25X-RAY DIFFRACTION12L1 - 76
26X-RAY DIFFRACTION12L101 - 107
27X-RAY DIFFRACTION13M2 - 259
28X-RAY DIFFRACTION13N104
29X-RAY DIFFRACTION13O110
30X-RAY DIFFRACTION14N-1 - 76
31X-RAY DIFFRACTION15O1 - 75
32X-RAY DIFFRACTION15O101 - 109
33X-RAY DIFFRACTION16P0 - 76
34X-RAY DIFFRACTION16P101 - 116

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