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- PDB-7c6x: Crystal structure of beta-glycosides-binding protein (W41A) of AB... -

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Basic information

Entry
Database: PDB / ID: 7c6x
TitleCrystal structure of beta-glycosides-binding protein (W41A) of ABC transporter in an open state (Form I)
ComponentsSugar ABC transporter, periplasmic sugar-binding protein
KeywordsSUGAR BINDING PROTEIN / Conformational dynamics / substrate-binding protein / Induced-fit mechanism / Two-step ligand binding / Venus Fly-trap mechanism
Function / homologyBacterial extracellular solute-binding protein / Bacterial extracellular solute-binding protein / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Sugar ABC transporter, periplasmic sugar-binding protein
Function and homology information
Biological speciesThermus thermophilus (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.65 Å
AuthorsKanaujia, S.P. / Chandravanshi, M. / Samanta, R.
Funding support India, 1items
OrganizationGrant numberCountry
Department of Biotechnology (DBT, India)BT/563/NE/U-Excel/2016 India
CitationJournal: J.Mol.Biol. / Year: 2020
Title: Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
Authors: Chandravanshi, M. / Samanta, R. / Kanaujia, S.P.
History
DepositionMay 22, 2020Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Sep 16, 2020Provider: repository / Type: Initial release
Revision 1.1Oct 14, 2020Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2Nov 29, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Sugar ABC transporter, periplasmic sugar-binding protein
B: Sugar ABC transporter, periplasmic sugar-binding protein
C: Sugar ABC transporter, periplasmic sugar-binding protein
D: Sugar ABC transporter, periplasmic sugar-binding protein
E: Sugar ABC transporter, periplasmic sugar-binding protein
F: Sugar ABC transporter, periplasmic sugar-binding protein
G: Sugar ABC transporter, periplasmic sugar-binding protein
H: Sugar ABC transporter, periplasmic sugar-binding protein
I: Sugar ABC transporter, periplasmic sugar-binding protein
J: Sugar ABC transporter, periplasmic sugar-binding protein
K: Sugar ABC transporter, periplasmic sugar-binding protein
L: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)552,37534
Polymers550,89812
Non-polymers1,47722
Water8,719484
1
A: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,9442
Polymers45,9081
Non-polymers351
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16640 Å2
MethodPISA
2
B: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,0503
Polymers45,9081
Non-polymers1422
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16450 Å2
MethodPISA
3
C: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,9442
Polymers45,9081
Non-polymers351
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16490 Å2
MethodPISA
4
D: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,0854
Polymers45,9081
Non-polymers1773
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16480 Å2
MethodPISA
5
E: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,0063
Polymers45,9081
Non-polymers982
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16490 Å2
MethodPISA
6
F: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,0943
Polymers45,9081
Non-polymers1862
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16440 Å2
MethodPISA
7
G: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,0943
Polymers45,9081
Non-polymers1862
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16750 Å2
MethodPISA
8
H: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,9793
Polymers45,9081
Non-polymers712
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16480 Å2
MethodPISA
9
I: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,0503
Polymers45,9081
Non-polymers1422
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16580 Å2
MethodPISA
10
J: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,9442
Polymers45,9081
Non-polymers351
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16460 Å2
MethodPISA
11
K: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,0943
Polymers45,9081
Non-polymers1862
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16490 Å2
MethodPISA
12
L: Sugar ABC transporter, periplasmic sugar-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,0943
Polymers45,9081
Non-polymers1862
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area150 Å2
ΔGint-12 kcal/mol
Surface area16470 Å2
MethodPISA
Unit cell
Length a, b, c (Å)80.990, 116.400, 132.140
Angle α, β, γ (deg.)83.390, 88.730, 89.950
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
12A
22C
13A
23D
14A
24E
15A
25F
16A
26G
17A
27H
18A
28I
19A
29J
110A
210K
111A
211L
112B
212C
113B
213D
114B
214E
115B
215F
116B
216G
117B
217H
118B
218I
119B
219J
120B
220K
121B
221L
122C
222D
123C
223E
124C
224F
125C
225G
126C
226H
127C
227I
128C
228J
129C
229K
130C
230L
131D
231E
132D
232F
133D
233G
134D
234H
135D
235I
136D
236J
137D
237K
138D
238L
139E
239F
140E
240G
141E
241H
142E
242I
143E
243J
144E
244K
145E
245L
146F
246G
147F
247H
148F
248I
149F
249J
150F
250K
151F
251L
152G
252H
153G
253I
154G
254J
155G
255K
156G
256L
157H
257I
158H
258J
159H
259K
160H
260L
161I
261J
162I
262K
163I
263L
164J
264K
165J
265L
166K
266L

NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: THR / Beg label comp-ID: THR / Refine code: 0

Dom-IDEns-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11LEULEUAA3 - 4154 - 416
21LEULEUBB3 - 4154 - 416
12LEULEUAA3 - 4154 - 416
22LEULEUCC3 - 4154 - 416
13LEULEUAA3 - 4154 - 416
23LEULEUDD3 - 4154 - 416
14LEULEUAA3 - 4154 - 416
24LEULEUEE3 - 4154 - 416
15LEULEUAA3 - 4154 - 416
25LEULEUFF3 - 4154 - 416
16ALAALAAA3 - 4144 - 415
26ALAALAGG3 - 4144 - 415
17LEULEUAA3 - 4154 - 416
27LEULEUHH3 - 4154 - 416
18LEULEUAA3 - 4154 - 416
28LEULEUII3 - 4154 - 416
19LEULEUAA3 - 4154 - 416
29LEULEUJJ3 - 4154 - 416
110LEULEUAA3 - 4154 - 416
210LEULEUKK3 - 4154 - 416
111LEULEUAA3 - 4154 - 416
211LEULEULL3 - 4154 - 416
112LEULEUBB3 - 4154 - 416
212LEULEUCC3 - 4154 - 416
113LEULEUBB3 - 4154 - 416
213LEULEUDD3 - 4154 - 416
114LEULEUBB3 - 4154 - 416
214LEULEUEE3 - 4154 - 416
115LEULEUBB3 - 4154 - 416
215LEULEUFF3 - 4154 - 416
116ALAALABB3 - 4144 - 415
216ALAALAGG3 - 4144 - 415
117LEULEUBB3 - 4154 - 416
217LEULEUHH3 - 4154 - 416
118LEULEUBB3 - 4154 - 416
218LEULEUII3 - 4154 - 416
119LEULEUBB3 - 4154 - 416
219LEULEUJJ3 - 4154 - 416
120LEULEUBB3 - 4154 - 416
220LEULEUKK3 - 4154 - 416
121LEULEUBB3 - 4154 - 416
221LEULEULL3 - 4154 - 416
122LEULEUCC3 - 4154 - 416
222LEULEUDD3 - 4154 - 416
123LEULEUCC3 - 4154 - 416
223LEULEUEE3 - 4154 - 416
124LEULEUCC3 - 4154 - 416
224LEULEUFF3 - 4154 - 416
125ALAALACC3 - 4144 - 415
225ALAALAGG3 - 4144 - 415
126LEULEUCC3 - 4154 - 416
226LEULEUHH3 - 4154 - 416
127LEULEUCC3 - 4154 - 416
227LEULEUII3 - 4154 - 416
128LEULEUCC3 - 4154 - 416
228LEULEUJJ3 - 4154 - 416
129LEULEUCC3 - 4154 - 416
229LEULEUKK3 - 4154 - 416
130LEULEUCC3 - 4154 - 416
230LEULEULL3 - 4154 - 416
131LEULEUDD3 - 4154 - 416
231LEULEUEE3 - 4154 - 416
132LEULEUDD3 - 4154 - 416
232LEULEUFF3 - 4154 - 416
133ALAALADD3 - 4144 - 415
233ALAALAGG3 - 4144 - 415
134LEULEUDD3 - 4154 - 416
234LEULEUHH3 - 4154 - 416
135LEULEUDD3 - 4154 - 416
235LEULEUII3 - 4154 - 416
136LEULEUDD3 - 4154 - 416
236LEULEUJJ3 - 4154 - 416
137LEULEUDD3 - 4154 - 416
237LEULEUKK3 - 4154 - 416
138LEULEUDD3 - 4154 - 416
238LEULEULL3 - 4154 - 416
139LEULEUEE3 - 4154 - 416
239LEULEUFF3 - 4154 - 416
140ALAALAEE3 - 4144 - 415
240ALAALAGG3 - 4144 - 415
141LEULEUEE3 - 4154 - 416
241LEULEUHH3 - 4154 - 416
142LEULEUEE3 - 4154 - 416
242LEULEUII3 - 4154 - 416
143LEULEUEE3 - 4154 - 416
243LEULEUJJ3 - 4154 - 416
144LEULEUEE3 - 4154 - 416
244LEULEUKK3 - 4154 - 416
145LEULEUEE3 - 4154 - 416
245LEULEULL3 - 4154 - 416
146ALAALAFF3 - 4144 - 415
246ALAALAGG3 - 4144 - 415
147LEULEUFF3 - 4154 - 416
247LEULEUHH3 - 4154 - 416
148LEULEUFF3 - 4154 - 416
248LEULEUII3 - 4154 - 416
149LEULEUFF3 - 4154 - 416
249LEULEUJJ3 - 4154 - 416
150LEULEUFF3 - 4154 - 416
250LEULEUKK3 - 4154 - 416
151LEULEUFF3 - 4154 - 416
251LEULEULL3 - 4154 - 416
152ALAALAGG3 - 4144 - 415
252ALAALAHH3 - 4144 - 415
153ALAALAGG3 - 4144 - 415
253ALAALAII3 - 4144 - 415
154ALAALAGG3 - 4144 - 415
254ALAALAJJ3 - 4144 - 415
155ALAALAGG3 - 4144 - 415
255ALAALAKK3 - 4144 - 415
156ALAALAGG3 - 4144 - 415
256ALAALALL3 - 4144 - 415
157LEULEUHH3 - 4154 - 416
257LEULEUII3 - 4154 - 416
158LEULEUHH3 - 4154 - 416
258LEULEUJJ3 - 4154 - 416
159LEULEUHH3 - 4154 - 416
259LEULEUKK3 - 4154 - 416
160LEULEUHH3 - 4154 - 416
260LEULEULL3 - 4154 - 416
161LEULEUII3 - 4154 - 416
261LEULEUJJ3 - 4154 - 416
162LEULEUII3 - 4154 - 416
262LEULEUKK3 - 4154 - 416
163LEULEUII3 - 4154 - 416
263LEULEULL3 - 4154 - 416
164LEULEUJJ3 - 4154 - 416
264LEULEUKK3 - 4154 - 416
165LEULEUJJ3 - 4154 - 416
265LEULEULL3 - 4154 - 416
166LEULEUKK3 - 4154 - 416
266LEULEULL3 - 4154 - 416

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

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Components

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein
Sugar ABC transporter, periplasmic sugar-binding protein


Mass: 45908.156 Da / Num. of mol.: 12 / Mutation: W41A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / Gene: TTHB082 / Plasmid: pET22b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q53W80

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Non-polymers , 5 types, 506 molecules

#2: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Cl
#3: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C4H10O3
#4: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-PGE / TRIETHYLENE GLYCOL / Polyethylene glycol


Mass: 150.173 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C6H14O4
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 484 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 2.25 Å3/Da / Density % sol: 45.34 % / Description: Triclinic
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 0.2 M Ammonium sulphate, 30% PEG 8000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Apr 28, 2019 / Details: VariMax HF
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
Reflection twin
Crystal-IDIDOperatorDomain-IDFraction
11H, K, L10.865
11h,-k,-l20.135
ReflectionResolution: 2.65→82.19 Å / Num. obs: 130991 / % possible obs: 94.1 % / Redundancy: 3.5 % / CC1/2: 0.793 / Rmerge(I) obs: 0.264 / Rpim(I) all: 0.16 / Rrim(I) all: 0.309 / Net I/σ(I): 3.5
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.65-2.73.30.4322007160960.8060.2630.507288.3
14.51-82.193.90.1131968300.9860.0650.1285.197.9

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation2.65 Å82.19 Å
Translation2.65 Å82.19 Å

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Processing

Software
NameVersionClassification
HKL-30003000data collection
MOSFLM7.2.2data reduction
Aimless0.7.4data scaling
PHASER2.8.3phasing
Coot0.8.9.2model building
REFMAC5.8.0258refinement
PDB_EXTRACT3.24data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7C63
Resolution: 2.65→82.19 Å / Cor.coef. Fo:Fc: 0.796 / Cor.coef. Fo:Fc free: 0.768 / SU B: 17.625 / SU ML: 0.189 / SU R Cruickshank DPI: 0.0791 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.087 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2679 6334 4.8 %RANDOM
Rwork0.243 ---
obs0.2442 124655 88.07 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 72.67 Å2 / Biso mean: 13.233 Å2 / Biso min: 0.5 Å2
Baniso -1Baniso -2Baniso -3
1--8.52 Å23.33 Å23.63 Å2
2---2.73 Å20.71 Å2
3---11.24 Å2
Refinement stepCycle: final / Resolution: 2.65→82.19 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms37771 0 79 484 38334
Biso mean--15.89 4.6 -
Num. residues----4959
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.01338916
X-RAY DIFFRACTIONr_bond_other_d0.0010.01736028
X-RAY DIFFRACTIONr_angle_refined_deg1.6221.63952979
X-RAY DIFFRACTIONr_angle_other_deg1.2991.56883435
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.37554957
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.61422.1721837
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.182155946
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.81515221
X-RAY DIFFRACTIONr_chiral_restr0.0710.24868
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.0244142
X-RAY DIFFRACTIONr_gen_planes_other0.0010.028437
Refine LS restraints NCS

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

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A132100.05
12B132100.05
21A131860.06
22C131860.06
31A133100.05
32D133100.05
41A131540.06
42E131540.06
51A131900.05
52F131900.05
61A131460.06
62G131460.06
71A132550.05
72H132550.05
81A132840.05
82I132840.05
91A130680.07
92J130680.07
101A131000.06
102K131000.06
111A131110.06
112L131110.06
121B133720.04
122C133720.04
131B131900.05
132D131900.05
141B132080.06
142E132080.06
151B133660.04
152F133660.04
161B133050.05
162G133050.05
171B132300.05
172H132300.05
181B132060.06
182I132060.06
191B131350.06
192J131350.06
201B131890.06
202K131890.06
211B131710.06
212L131710.06
221C131540.06
222D131540.06
231C131470.06
232E131470.06
241C133400.05
242F133400.05
251C132690.05
252G132690.05
261C132070.06
262H132070.06
271C131770.06
272I131770.06
281C131080.06
282J131080.06
291C131400.06
292K131400.06
301C131270.06
302L131270.06
311D131810.06
312E131810.06
321D131870.06
322F131870.06
331D131440.06
332G131440.06
341D133160.05
342H133160.05
351D132660.05
352I132660.05
361D130760.07
362J130760.07
371D131030.06
372K131030.06
381D131670.06
382L131670.06
391E132240.05
392F132240.05
401E131820.06
402G131820.06
411E132030.06
412H132030.06
421E131710.06
422I131710.06
431E132100.06
432J132100.06
441E132750.05
442K132750.05
451E133130.04
452L133130.04
461F132990.05
462G132990.05
471F132300.05
472H132300.05
481F132080.06
482I132080.06
491F130960.06
492J130960.06
501F131600.06
502K131600.06
511F131910.06
512L131910.06
521G131740.06
522H131740.06
531G131770.06
532I131770.06
541G130910.07
542J130910.07
551G131250.06
552K131250.06
561G131540.06
562L131540.06
571H132930.05
572I132930.05
581H131300.07
582J131300.07
591H131570.06
592K131570.06
601H132020.06
602L132020.06
611I131140.07
612J131140.07
621I131300.06
622K131300.06
631I131530.06
632L131530.06
641J132210.06
642K132210.06
651J132130.06
652L132130.06
661K132590.06
662L132590.06
LS refinement shellResolution: 2.65→2.66 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.305 80 -
Rwork0.277 1189 -
all-1269 -
obs--11.59 %
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)
10.1823-0.0457-0.13360.05230.00170.13470.00160.0122-0.0009-0.00910.0080.0223-0.00870.0051-0.00970.09420.0053-0.03190.06060.00950.0206-27.1785-3.27070.2442
20.2784-0.01220.07480.178-0.09420.19230.0164-0.00650.0522-0.0207-0.0115-0.0068-0.01220.0041-0.00490.10510.0164-0.0230.0383-0.00130.0241-15.185325.34055.3495
30.4172-0.0591-0.17670.07850.07640.2548-0.01410.0142-0.04240.01630.00540.00670.0053-0.00680.00860.10610.0141-0.02580.02960.00890.019516.645354.16885.3878
40.3176-0.01170.08590.02370.00430.2083-0.00980.04250.0304-0.00170.0147-0.00310.00170.0163-0.00490.10270.0026-0.03670.04350.00940.019128.683382.8240.4106
50.0093-0.0103-0.01590.3371-0.0340.16160.019-0.0103-0.01150.0101-0.0159-0.0204-0.0201-0.0086-0.00320.07370.0018-0.03330.06020.00350.04315.5623-13.474637.9595
60.40710.0279-0.22770.1576-0.1040.2702-0.01850.0184-0.04290.0279-0.0014-0.01790.00430.00120.01990.1001-0.0046-0.03450.0310.00820.022122.3101-19.0206-46.042
70.2012-0.04710.12220.11660.05470.1636-0.00160.00080.02580.0078-0.01430.00550.0068-0.0010.01590.109-0.0115-0.02410.04450.00380.0141-26.713168.4918-45.9185
80.2257-0.0831-0.16460.05070.06260.1374-0.0197-0.0152-0.01550.00580.02730.0068-0.0110.0062-0.00760.11170.0019-0.01380.05020.01570.0329-14.710939.9322-41.058
90.15520.01720.09590.1045-0.02820.1319-0.0014-0.02140.01820.01520.0080.00070.0076-0.0205-0.00660.10820.0026-0.03610.04640.00760.019710.29239.5475-40.921
100.0127-0.05280.01750.41270.04540.21830.0133-0.0008-0.000500.01390.00610.0055-0.0095-0.02720.07550.0066-0.02110.0610.01170.0385-14.1015-23.1937.9583
110.00470.0182-0.00540.44950.09690.2480.01520.0045-0.005-0.0204-0.00450.0114-0.0249-0.0204-0.01070.06240.0133-0.02180.05870.00960.036826.426344.716752.5911
120.00670.01840.01070.2894-0.07820.13780.00860.00610.0007-0.00750.0075-0.01690.00710.0013-0.01610.07340.0024-0.02820.07060.00430.0395-24.920434.999452.5833
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A3 - 415
2X-RAY DIFFRACTION2B3 - 415
3X-RAY DIFFRACTION3C3 - 415
4X-RAY DIFFRACTION4D3 - 415
5X-RAY DIFFRACTION5E3 - 415
6X-RAY DIFFRACTION6F3 - 415
7X-RAY DIFFRACTION7G3 - 418
8X-RAY DIFFRACTION8H3 - 415
9X-RAY DIFFRACTION9I3 - 415
10X-RAY DIFFRACTION10J3 - 415
11X-RAY DIFFRACTION11K3 - 415
12X-RAY DIFFRACTION12L3 - 415

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