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- PDB-6hnn: Crystal structure of wild-type IdmH, a putative polyketide cyclas... -

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Basic information

Entry
Database: PDB / ID: 6hnn
TitleCrystal structure of wild-type IdmH, a putative polyketide cyclase from Streptomyces antibioticus
ComponentsPutative polyketide cyclase IdmH
KeywordsBIOSYNTHETIC PROTEIN / Polyketide synthesis / putative cyclase
Function / homologypolyketide metabolic process / SnoaL-like polyketide cyclase / Polyketide cyclase SnoaL-like / NTF2-like domain superfamily / Uncharacterized protein idmH
Function and homology information
Biological speciesStreptomyces antibioticus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsDrulyte, I. / Obajdin, J. / Trinh, C. / Hemsworth, G.R. / Berry, A.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Wellcome Trust105214/Z/14/Z United Kingdom
CitationJournal: Iucrj / Year: 2019
Title: Crystal structure of the putative cyclase IdmH from the indanomycin nonribosomal peptide synthase/polyketide synthase.
Authors: Drulyte, I. / Obajdin, J. / Trinh, C.H. / Kalverda, A.P. / van der Kamp, M.W. / Hemsworth, G.R. / Berry, A.
History
DepositionSep 16, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 6, 2019Provider: repository / Type: Initial release
Revision 1.1Nov 20, 2019Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Jan 24, 2024Group: 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: Putative polyketide cyclase IdmH
B: Putative polyketide cyclase IdmH
C: Putative polyketide cyclase IdmH
D: Putative polyketide cyclase IdmH
E: Putative polyketide cyclase IdmH
F: Putative polyketide cyclase IdmH
G: Putative polyketide cyclase IdmH
H: Putative polyketide cyclase IdmH
I: Putative polyketide cyclase IdmH
J: Putative polyketide cyclase IdmH


Theoretical massNumber of molelcules
Total (without water)161,58210
Polymers161,58210
Non-polymers00
Water1629
1
A: Putative polyketide cyclase IdmH
B: Putative polyketide cyclase IdmH


Theoretical massNumber of molelcules
Total (without water)32,3162
Polymers32,3162
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2150 Å2
ΔGint-23 kcal/mol
Surface area12620 Å2
MethodPISA
2
C: Putative polyketide cyclase IdmH
D: Putative polyketide cyclase IdmH


Theoretical massNumber of molelcules
Total (without water)32,3162
Polymers32,3162
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2110 Å2
ΔGint-22 kcal/mol
Surface area12510 Å2
MethodPISA
3
E: Putative polyketide cyclase IdmH
F: Putative polyketide cyclase IdmH


Theoretical massNumber of molelcules
Total (without water)32,3162
Polymers32,3162
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2180 Å2
ΔGint-23 kcal/mol
Surface area12200 Å2
MethodPISA
4
G: Putative polyketide cyclase IdmH
H: Putative polyketide cyclase IdmH


Theoretical massNumber of molelcules
Total (without water)32,3162
Polymers32,3162
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2170 Å2
ΔGint-24 kcal/mol
Surface area12450 Å2
MethodPISA
5
I: Putative polyketide cyclase IdmH
J: Putative polyketide cyclase IdmH


Theoretical massNumber of molelcules
Total (without water)32,3162
Polymers32,3162
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2010 Å2
ΔGint-21 kcal/mol
Surface area12640 Å2
MethodPISA
Unit cell
Length a, b, c (Å)66.684, 103.519, 99.584
Angle α, β, γ (deg.)90.00, 91.63, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21C
12A
22B
13A
23D
14A
24G
15A
25E
16A
26F
17A
27H
18A
28I
19A
29J
110C
210B
111C
211D
112C
212G
113C
213E
114C
214F
115C
215H
116C
216I
117C
217J
118B
218D
119B
219G
120B
220E
121B
221F
122B
222H
123B
223I
124B
224J
125D
225G
126D
226E
127D
227F
128D
228H
129D
229I
130D
230J
131G
231E
132G
232F
133G
233H
134G
234I
135G
235J
136E
236F
137E
237H
138E
238I
139E
239J
140F
240H
141F
241I
142F
242J
143H
243I
144H
244J
145I
245J

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11HISHISLEULEUAA6 - 1426 - 142
21HISHISLEULEUCC6 - 1426 - 142
12HISHISLEULEUAA6 - 1426 - 142
22HISHISLEULEUBB6 - 1426 - 142
13HISHISGLYGLYAA6 - 1436 - 143
23HISHISGLYGLYDD6 - 1436 - 143
14GLNGLNGLYGLYAA7 - 1437 - 143
24GLNGLNGLYGLYGG7 - 1437 - 143
15GLNGLNGLYGLYAA7 - 1437 - 143
25GLNGLNGLYGLYEE7 - 1437 - 143
16GLNGLNGLNGLNAA7 - 1417 - 141
26GLNGLNGLNGLNFF7 - 1417 - 141
17HISHISGLYGLYAA6 - 1436 - 143
27HISHISGLYGLYHH6 - 1436 - 143
18HISHISGLYGLYAA6 - 1436 - 143
28HISHISGLYGLYII6 - 1436 - 143
19GLNGLNGLYGLYAA7 - 1437 - 143
29GLNGLNGLYGLYJJ7 - 1437 - 143
110HISHISGLYGLYCC6 - 1436 - 143
210HISHISGLYGLYBB6 - 1436 - 143
111HISHISLEULEUCC6 - 1426 - 142
211HISHISLEULEUDD6 - 1426 - 142
112GLNGLNLEULEUCC7 - 1427 - 142
212GLNGLNLEULEUGG7 - 1427 - 142
113GLNGLNLEULEUCC7 - 1427 - 142
213GLNGLNLEULEUEE7 - 1427 - 142
114GLNGLNGLNGLNCC7 - 1417 - 141
214GLNGLNGLNGLNFF7 - 1417 - 141
115HISHISLEULEUCC6 - 1426 - 142
215HISHISLEULEUHH6 - 1426 - 142
116HISHISLEULEUCC6 - 1426 - 142
216HISHISLEULEUII6 - 1426 - 142
117GLNGLNLEULEUCC7 - 1427 - 142
217GLNGLNLEULEUJJ7 - 1427 - 142
118HISHISLEULEUBB6 - 1426 - 142
218HISHISLEULEUDD6 - 1426 - 142
119GLNGLNLEULEUBB7 - 1427 - 142
219GLNGLNLEULEUGG7 - 1427 - 142
120GLNGLNLEULEUBB7 - 1427 - 142
220GLNGLNLEULEUEE7 - 1427 - 142
121GLNGLNGLNGLNBB7 - 1417 - 141
221GLNGLNGLNGLNFF7 - 1417 - 141
122HISHISLEULEUBB6 - 1426 - 142
222HISHISLEULEUHH6 - 1426 - 142
123HISHISLEULEUBB6 - 1426 - 142
223HISHISLEULEUII6 - 1426 - 142
124GLNGLNLEULEUBB7 - 1427 - 142
224GLNGLNLEULEUJJ7 - 1427 - 142
125GLNGLNGLYGLYDD7 - 1437 - 143
225GLNGLNGLYGLYGG7 - 1437 - 143
126GLNGLNGLYGLYDD7 - 1437 - 143
226GLNGLNGLYGLYEE7 - 1437 - 143
127GLNGLNGLNGLNDD7 - 1417 - 141
227GLNGLNGLNGLNFF7 - 1417 - 141
128HISHISVALVALDD6 - 1446 - 144
228HISHISVALVALHH6 - 1446 - 144
129HISHISVALVALDD6 - 1446 - 144
229HISHISVALVALII6 - 1446 - 144
130GLNGLNGLYGLYDD7 - 1437 - 143
230GLNGLNGLYGLYJJ7 - 1437 - 143
131GLNGLNVALVALGG7 - 1447 - 144
231GLNGLNVALVALEE7 - 1447 - 144
132GLNGLNGLNGLNGG7 - 1417 - 141
232GLNGLNGLNGLNFF7 - 1417 - 141
133GLNGLNGLYGLYGG7 - 1437 - 143
233GLNGLNGLYGLYHH7 - 1437 - 143
134GLNGLNGLYGLYGG7 - 1437 - 143
234GLNGLNGLYGLYII7 - 1437 - 143
135GLNGLNVALVALGG7 - 1447 - 144
235GLNGLNVALVALJJ7 - 1447 - 144
136GLNGLNGLNGLNEE7 - 1417 - 141
236GLNGLNGLNGLNFF7 - 1417 - 141
137GLNGLNGLYGLYEE7 - 1437 - 143
237GLNGLNGLYGLYHH7 - 1437 - 143
138GLNGLNGLYGLYEE7 - 1437 - 143
238GLNGLNGLYGLYII7 - 1437 - 143
139GLNGLNVALVALEE7 - 1447 - 144
239GLNGLNVALVALJJ7 - 1447 - 144
140GLNGLNGLNGLNFF7 - 1417 - 141
240GLNGLNGLNGLNHH7 - 1417 - 141
141GLNGLNGLNGLNFF7 - 1417 - 141
241GLNGLNGLNGLNII7 - 1417 - 141
142GLNGLNGLNGLNFF7 - 1417 - 141
242GLNGLNGLNGLNJJ7 - 1417 - 141
143HISHISVALVALHH6 - 1446 - 144
243HISHISVALVALII6 - 1446 - 144
144GLNGLNGLYGLYHH7 - 1437 - 143
244GLNGLNGLYGLYJJ7 - 1437 - 143
145GLNGLNGLYGLYII7 - 1437 - 143
245GLNGLNGLYGLYJJ7 - 1437 - 143

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

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Components

#1: Protein
Putative polyketide cyclase IdmH


Mass: 16158.217 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces antibioticus (bacteria) / Gene: idmH / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: C5HV10
#2: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 9 / 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: 2.13 Å3/Da / Density % sol: 42.15 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: 0.2 M calcium acetate, 0.1 MES, 18.6% (w/v) polyethylene glycol 8000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: May 1, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.7→51.76 Å / Num. obs: 37144 / % possible obs: 99.6 % / Redundancy: 4.5 % / CC1/2: 0.998 / Rmerge(I) obs: 0.086 / Rpim(I) all: 0.046 / Rrim(I) all: 0.097 / Net I/σ(I): 11.4
Reflection shellResolution: 2.7→2.82 Å / Redundancy: 4.3 % / Mean I/σ(I) obs: 1.4 / Num. unique obs: 4498 / CC1/2: 0.655 / % possible all: 99.5

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Processing

Software
NameVersionClassification
REFMAC5.8.0189refinement
TRUNCATEdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6HNM
Resolution: 2.7→51.76 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.93 / SU B: 15.375 / SU ML: 0.302 / Cross valid method: THROUGHOUT / ESU R Free: 0.362 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.24421 1832 4.9 %RANDOM
Rwork0.2107 ---
obs0.21232 35294 99.54 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 69.399 Å2
Baniso -1Baniso -2Baniso -3
1-0.69 Å20 Å2-2.64 Å2
2--2.23 Å20 Å2
3----2.76 Å2
Refinement stepCycle: 1 / Resolution: 2.7→51.76 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10265 0 0 9 10274
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.01910526
X-RAY DIFFRACTIONr_bond_other_d0.0020.029410
X-RAY DIFFRACTIONr_angle_refined_deg1.4721.94314415
X-RAY DIFFRACTIONr_angle_other_deg0.961321676
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.97151374
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.5823.168423
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.688151466
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.3781574
X-RAY DIFFRACTIONr_chiral_restr0.0860.21661
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.02111966
X-RAY DIFFRACTIONr_gen_planes_other0.0010.022172
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it5.5987.0945526
X-RAY DIFFRACTIONr_mcbond_other5.5967.0945525
X-RAY DIFFRACTIONr_mcangle_it8.39810.6446890
X-RAY DIFFRACTIONr_mcangle_other8.39810.6446891
X-RAY DIFFRACTIONr_scbond_it5.8287.385000
X-RAY DIFFRACTIONr_scbond_other5.8287.385000
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other8.78710.9147525
X-RAY DIFFRACTIONr_long_range_B_refined11.77183.80810936
X-RAY DIFFRACTIONr_long_range_B_other11.77183.81110936
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

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

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A79060.06
12C79060.06
21A79840.06
22B79840.06
31A81740.04
32D81740.04
41A80640.06
42G80640.06
51A80940.04
52E80940.04
61A78700.06
62F78700.06
71A80260.07
72H80260.07
81A77820.06
82I77820.06
91A77580.05
92J77580.05
101C80900.05
102B80900.05
111C79780.04
112D79780.04
121C78400.06
122G78400.06
131C78360.05
132E78360.05
141C79360.04
142F79360.04
151C80960.05
152H80960.05
161C78980.04
162I78980.04
171C75480.05
172J75480.05
181B80120.05
182D80120.05
191B78960.06
192G78960.06
201B79160.05
202E79160.05
211B80240.02
212F80240.02
221B81880.04
222H81880.04
231B79000.04
232I79000.04
241B75720.06
242J75720.06
251D81580.04
252G81580.04
261D80960.03
262E80960.03
271D78740.05
272F78740.05
281D80820.06
282H80820.06
291D78820.05
292I78820.05
301D77980.04
302J77980.04
311G80700.04
312E80700.04
321G78060.06
322F78060.06
331G79260.06
332H79260.06
341G76960.06
342I76960.06
351G77800.04
352J77800.04
361E78260.05
362F78260.05
371E79200.06
372H79200.06
381E76820.06
382I76820.06
391E77660.04
392J77660.04
401F80260.03
402H80260.03
411F78620.02
412I78620.02
421F75020.05
422J75020.05
431H80060.04
432I80060.04
441H76420.06
442J76420.06
451I74840.06
452J74840.06
LS refinement shellResolution: 2.7→2.77 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.345 140 -
Rwork0.357 2587 -
obs--99.02 %

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