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- PDB-4r83: Crystal structure of Sialyltransferase from Photobacterium damsela -

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Basic information

Entry
Database: PDB / ID: 4r83
TitleCrystal structure of Sialyltransferase from Photobacterium damsela
ComponentsSialyltransferase 0160
KeywordsTRANSFERASE / Rossmann Fold / glycosyltransferase GT-B structural group
Function / homology
Function and homology information


negative regulation of phosphate metabolic process / phosphate ion transport / intracellular phosphate ion homeostasis / glycosyltransferase activity / metal ion binding
Similarity search - Function
Immunoglobulin-like - #3010 / Phosphate transport system protein PhoU / PhoU domain / PhoU domain / PhoU-like domain superfamily / Sialyltransferase, C-terminal GT-B Rossman nucleotide-binding domain / Sialyltransferase, N-terminal GT-B Rossman nucleotide-binding domain / Sialyltransferase PMO188 / Sialyltransferase, N-terminal GT-B Rossman nucleotide-binding domain / Sialyltransferase PMO188 ...Immunoglobulin-like - #3010 / Phosphate transport system protein PhoU / PhoU domain / PhoU domain / PhoU-like domain superfamily / Sialyltransferase, C-terminal GT-B Rossman nucleotide-binding domain / Sialyltransferase, N-terminal GT-B Rossman nucleotide-binding domain / Sialyltransferase PMO188 / Sialyltransferase, N-terminal GT-B Rossman nucleotide-binding domain / Sialyltransferase PMO188 / Prokaryotic membrane lipoprotein lipid attachment site profile. / Immunoglobulin-like / Sandwich / Rossmann fold / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Sialyltransferase 0160
Similarity search - Component
Biological speciesPhotobacterium damselae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.93 Å
AuthorsFisher, A.J. / Chen, X. / Li, Y. / Huynh, N.
CitationJournal: Febs Lett. / Year: 2014
Title: Crystal structures of sialyltransferase from Photobacterium damselae.
Authors: Huynh, N. / Li, Y. / Yu, H. / Huang, S. / Lau, K. / Chen, X. / Fisher, A.J.
History
DepositionAug 29, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 3, 2014Provider: repository / Type: Initial release
Revision 1.1Dec 17, 2014Group: Database references
Revision 1.2Jan 14, 2015Group: Database references
Revision 1.3Sep 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / 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_label_asym_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 / _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_ref_seq_dif.details / _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: Sialyltransferase 0160
B: Sialyltransferase 0160
C: Sialyltransferase 0160
D: Sialyltransferase 0160
hetero molecules


Theoretical massNumber of molelcules
Total (without water)227,4898
Polymers227,3294
Non-polymers1604
Water25,1311395
1
A: Sialyltransferase 0160
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,8722
Polymers56,8321
Non-polymers401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Sialyltransferase 0160
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,8722
Polymers56,8321
Non-polymers401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: Sialyltransferase 0160
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,8722
Polymers56,8321
Non-polymers401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: Sialyltransferase 0160
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,8722
Polymers56,8321
Non-polymers401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)64.670, 81.340, 111.840
Angle α, β, γ (deg.)98.60, 92.76, 100.85
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
Sialyltransferase 0160


Mass: 56832.145 Da / Num. of mol.: 4 / Fragment: UNP residues 16-497
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Photobacterium damselae (bacteria) / Gene: bst / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: O66375, beta-galactoside alpha-(2,6)-sialyltransferase
#2: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1395 / 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: 2.51 Å3/Da / Density % sol: 50.9 %
Crystal growTemperature: 294 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 20% PEG 6000, 0.2M sodium chloride, 0.1M HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 0.97946 Å
DetectorType: MAR CCD 165 mm / Detector: CCD / Date: May 23, 2011
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97946 Å / Relative weight: 1
ReflectionResolution: 1.93→50 Å / Num. all: 156324 / Num. obs: 156324 / % possible obs: 94.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 2 % / Biso Wilson estimate: 31.9 Å2 / Rmerge(I) obs: 0.029 / Net I/σ(I): 18.42
Reflection shellResolution: 1.93→1.98 Å / Redundancy: 2 % / Rmerge(I) obs: 0.397 / Mean I/σ(I) obs: 2.16 / Num. unique all: 11570 / % possible all: 94

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Processing

Software
NameVersionClassification
Blu-Icedata collection
PHASERphasing
PHENIX(phenix.refine: 1.9_1692)refinement
XDSdata reduction
XSCALEdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 2Z4T
Resolution: 1.93→34.839 Å / SU ML: 0.22 / σ(F): 0 / Phase error: 24.47 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2192 7869 5.04 %Random
Rwork0.1787 ---
obs0.1807 156282 94.19 %-
all-156282 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refine analyzeLuzzati sigma a obs: 0.22 Å
Refinement stepCycle: LAST / Resolution: 1.93→34.839 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15155 0 4 1395 16554
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00715666
X-RAY DIFFRACTIONf_angle_d1.07621389
X-RAY DIFFRACTIONf_dihedral_angle_d12.4875703
X-RAY DIFFRACTIONf_chiral_restr0.0462381
X-RAY DIFFRACTIONf_plane_restr0.0052783
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.93-1.95190.31652790.27754938X-RAY DIFFRACTION94
1.9519-1.97490.30482680.27234884X-RAY DIFFRACTION94
1.9749-1.9990.29222610.2635014X-RAY DIFFRACTION95
1.999-2.02430.31932480.25664999X-RAY DIFFRACTION94
2.0243-2.05090.27372620.24494898X-RAY DIFFRACTION94
2.0509-2.0790.28482710.23434962X-RAY DIFFRACTION94
2.079-2.10870.28252690.23294944X-RAY DIFFRACTION95
2.1087-2.14010.26272580.22874997X-RAY DIFFRACTION95
2.1401-2.17360.27052500.21574999X-RAY DIFFRACTION95
2.1736-2.20920.27282420.20964971X-RAY DIFFRACTION95
2.2092-2.24730.25242730.20674979X-RAY DIFFRACTION94
2.2473-2.28820.25522710.21544920X-RAY DIFFRACTION94
2.2882-2.33220.25282730.20284990X-RAY DIFFRACTION95
2.3322-2.37980.24482680.19635022X-RAY DIFFRACTION95
2.3798-2.43150.25462730.20084960X-RAY DIFFRACTION95
2.4315-2.4880.24082480.19445041X-RAY DIFFRACTION95
2.488-2.55020.25052790.19834931X-RAY DIFFRACTION95
2.5502-2.61920.24122840.19484998X-RAY DIFFRACTION95
2.6192-2.69620.26532770.19675015X-RAY DIFFRACTION95
2.6962-2.78320.24772540.19164962X-RAY DIFFRACTION95
2.7832-2.88260.23442590.19414983X-RAY DIFFRACTION95
2.8826-2.9980.2242660.19224994X-RAY DIFFRACTION95
2.998-3.13430.24272610.19184995X-RAY DIFFRACTION95
3.1343-3.29950.23352620.18174955X-RAY DIFFRACTION95
3.2995-3.5060.20972390.17244983X-RAY DIFFRACTION94
3.506-3.77640.18832530.15934965X-RAY DIFFRACTION94
3.7764-4.15590.18032680.14744849X-RAY DIFFRACTION93
4.1559-4.7560.15282660.12564828X-RAY DIFFRACTION92
4.756-5.98710.16742650.13894820X-RAY DIFFRACTION92
5.9871-34.84490.19022220.15174617X-RAY DIFFRACTION87
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)
10.22060.147-0.11360.8778-0.11350.69880.04930.39120.0702-0.372-0.3938-0.40120.24230.54370.21840.3950.24170.15340.72490.16090.364145.089315.915671.2911
22.0711-0.1878-0.68160.941-0.31690.95530.0251-0.0534-0.05690.0263-0.11880.01420.08570.09370.10760.25490.0360.00410.2314-0.01880.189424.914411.31297.3332
32.70360.27820.11560.9147-0.11350.57190.05920.18260.09480.0181-0.03780.18740.0905-0.0615-0.00660.28520.03760.00020.1937-0.04160.22079.569713.811897.8816
41.8877-0.4172-0.44381.5496-0.41850.6443-0.4978-0.1842-0.11780.65550.4071-0.12020.20090.01030.04940.65230.0988-0.1110.5237-0.20840.6556-12.9249-4.531999.5316
51.00020.0616-0.96620.7902-0.38821.0366-0.28190.218-0.57810.02360.281-0.13850.4551-0.1181-0.00420.5090.0134-0.03630.4391-0.19250.6398-2.153-4.908395.321
61.57380.52240.45252.12160.15783.27580.1874-0.124-0.02580.3730.2514-0.02650.37780.0701-0.40780.32360.0466-0.01910.3336-0.01340.4619-8.906810.1153103.8664
70.9033-0.28360.13920.76250.22612.8043-0.4709-0.2343-0.26020.44140.13180.19880.53180.08630.23050.4930.05110.10930.55340.13390.417328.707816.070748.6889
82.2588-0.0372-0.93880.94220.23121.1215-0.11380.1413-0.13190.07420.12550.20310.0816-0.3442-0.02970.2361-0.0399-0.01810.42980.11570.325336.275720.865429.6862
92.1964-1.0854-0.37851.2137-0.33410.94560.0179-0.16870.0667-0.08130.12810.01320.0129-0.074-0.13460.2409-0.0437-0.01730.2631-0.00390.248960.171626.867721.7441
101.40840.3425-0.21812.50050.10052.0331-0.16160.21280.0971-0.50650.13490.2490.13160.2640.03010.4444-0.034-0.01120.33920.10150.380877.65948.203116.7722
111.2989-0.1529-0.44692.06710.14652.45440.0239-0.17530.1439-0.14070.10820.19850.1686-0.1762-0.11220.2047-0.05930.00970.31980.03410.284778.875824.38115.5991
120.8146-0.0044-0.04570.6644-0.03341.2798-0.0457-0.2577-0.13160.3267-0.06880.25630.114-0.26210.06270.3786-0.08130.08840.35780.01050.331771.129-11.9064-8.7849
131.4476-0.0390.15841.3068-0.04551.1293-0.02370.01840.015-0.09220.09560.0111-0.0214-0.0238-0.0670.1876-0.0006-0.00930.2081-0.01120.176192.9051-3.4274-34.3164
141.82250.2178-0.06841.6025-0.02320.8376-0.19560.0459-0.1771-0.13460.0299-0.14250.01560.2270.13610.3355-0.0192-0.04540.28820.07030.3011116.6058-23.6535-35.1324
151.48250.4718-1.00091.3788-0.9061.1204-0.0483-0.0742-0.0479-0.22890.04530.20320.09290.0674-0.02070.2952-0.0279-0.06180.24810.05770.287117.4237-20.2414-38.3842
162.708-0.5829-0.76151.45470.29373.41210.0646-0.36870.3496-0.04180.0422-0.1677-0.3994-0.0754-0.08820.2266-0.02180.01970.282-0.05850.2922123.9615-4.9671-38.7297
171.1990.2386-0.76530.7674-0.19341.1643-0.06290.1605-0.2602-0.3201-0.1154-0.32970.15650.18330.1440.37380.06150.10780.41740.04720.391685.7835-13.139620.457
182.4703-0.29850.11931.11370.3511.3738-0.27820.415-0.3896-0.25590.0489-0.05690.2235-0.14450.17590.3164-0.04560.06390.2983-0.0020.278865.3456-23.999138.0611
191.42920.3478-0.14211.4719-0.52181.3431-0.16810.0041-0.3891-0.0021-0.2128-0.37420.2560.44280.34310.30710.04190.06840.35860.1060.355473.1151-23.024845.8355
201.7146-0.39780.12631.4105-0.25112.2403-0.1589-0.26550.00550.16150.04210.0967-0.2296-0.13910.05250.24970.03-0.01880.22320.00940.200261.4278-11.040551.747
212.15510.11850.02751.0718-0.63641.442-0.2354-0.14590.42850.12180.11240.2095-0.496-0.30520.10120.34690.0779-0.05310.2835-0.01090.326957.3884-4.293950.7087
221.2937-0.3220.50391.6518-0.00690.25570.1150.3088-0.5469-0.74490.15660.45740.2874-0.3292-0.19520.601-0.0646-0.21280.508-0.07310.540347.8874-30.397832.7793
230.56690.05040.2090.21210.2140.2765-0.00770.1589-0.08240.93980.3768-0.3360.6021-0.7558-0.09031.1422-0.1592-0.38580.88720.10960.835828.1735-34.286646.2488
240.47690.4557-0.43380.5058-0.30170.43640.7464-0.1194-0.3226-0.03810.31060.66821.0391-0.0209-0.4940.8003-0.1761-0.45160.5769-0.02720.967741.9612-35.057639.3262
250.92230.36220.44661.29010.42730.8940.2635-0.0931-0.30150.72830.7049-0.29550.466-0.3395-0.63040.7158-0.0012-0.22470.60720.09690.850736.2706-23.451947.4314
261.96130.05850.29141.8504-0.53862.40060.0293-0.3112-0.11190.37930.41470.54870.6255-0.9338-0.26030.3909-0.05680.01170.81150.24920.65632.3992-17.283750.7076
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 24 through 98 )
2X-RAY DIFFRACTION2chain 'A' and (resid 99 through 245 )
3X-RAY DIFFRACTION3chain 'A' and (resid 246 through 366 )
4X-RAY DIFFRACTION4chain 'A' and (resid 367 through 404 )
5X-RAY DIFFRACTION5chain 'A' and (resid 405 through 443 )
6X-RAY DIFFRACTION6chain 'A' and (resid 444 through 497 )
7X-RAY DIFFRACTION7chain 'B' and (resid 25 through 52 )
8X-RAY DIFFRACTION8chain 'B' and (resid 53 through 218 )
9X-RAY DIFFRACTION9chain 'B' and (resid 219 through 366 )
10X-RAY DIFFRACTION10chain 'B' and (resid 367 through 443 )
11X-RAY DIFFRACTION11chain 'B' and (resid 444 through 497 )
12X-RAY DIFFRACTION12chain 'C' and (resid 24 through 122 )
13X-RAY DIFFRACTION13chain 'C' and (resid 123 through 313 )
14X-RAY DIFFRACTION14chain 'C' and (resid 314 through 393 )
15X-RAY DIFFRACTION15chain 'C' and (resid 394 through 469 )
16X-RAY DIFFRACTION16chain 'C' and (resid 470 through 497 )
17X-RAY DIFFRACTION17chain 'D' and (resid 24 through 122 )
18X-RAY DIFFRACTION18chain 'D' and (resid 123 through 154 )
19X-RAY DIFFRACTION19chain 'D' and (resid 155 through 198 )
20X-RAY DIFFRACTION20chain 'D' and (resid 199 through 245 )
21X-RAY DIFFRACTION21chain 'D' and (resid 246 through 313 )
22X-RAY DIFFRACTION22chain 'D' and (resid 314 through 363 )
23X-RAY DIFFRACTION23chain 'D' and (resid 364 through 394 )
24X-RAY DIFFRACTION24chain 'D' and (resid 395 through 438 )
25X-RAY DIFFRACTION25chain 'D' and (resid 439 through 469 )
26X-RAY DIFFRACTION26chain 'D' and (resid 470 through 497 )

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