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- PDB-3tdo: Crystal structure of HSC at pH 9.0 -

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Basic information

Entry
Database: PDB / ID: 3tdo
TitleCrystal structure of HSC at pH 9.0
ComponentsPutative formate/nitrite transporter
KeywordsMEMBRANE PROTEIN
Function / homology
Function and homology information


transmembrane transporter activity / membrane / metal ion binding
Similarity search - Function
Formate and nitrite transporters signature 1. / Formate/nitrite transporter / Formate/nitrite transporter, conserved site / Formate/nitrite transporter / Glycerol uptake facilitator protein / Glycerol uptake facilitator protein. / Aquaporin-like / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
Formate/nitrite transporter
Similarity search - Component
Biological speciesPeptoclostridium difficile (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.197 Å
AuthorsCzyzewski, B.K. / Wang, D.-N.
CitationJournal: Nature / Year: 2012
Title: Identification and characterization of a bacterial hydrosulphide ion channel.
Authors: Czyzewski, B.K. / Wang, D.N.
History
DepositionAug 11, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 7, 2012Provider: repository / Type: Initial release
Revision 1.1Apr 4, 2012Group: Database references
Revision 1.2Jan 24, 2018Group: Structure summary / Category: audit_author / Item: _audit_author.name
Revision 1.3Jun 13, 2018Group: Data collection / Database references ...Data collection / Database references / Source and taxonomy / Structure summary
Category: entity / entity_src_gen ...entity / entity_src_gen / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _entity.pdbx_description / _entity_src_gen.gene_src_common_name ..._entity.pdbx_description / _entity_src_gen.gene_src_common_name / _entity_src_gen.gene_src_strain / _entity_src_gen.pdbx_beg_seq_num / _entity_src_gen.pdbx_end_seq_num / _entity_src_gen.pdbx_gene_src_gene / _entity_src_gen.pdbx_gene_src_scientific_name / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_seq_type / _struct_ref.db_code
Revision 1.4Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_site / struct_site_gen
Item: _chem_comp.mon_nstd_flag / _chem_comp.name ..._chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.5Feb 28, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Putative formate/nitrite transporter
B: Putative formate/nitrite transporter
C: Putative formate/nitrite transporter
D: Putative formate/nitrite transporter
E: Putative formate/nitrite transporter
hetero molecules


Theoretical massNumber of molelcules
Total (without water)143,77015
Polymers141,3375
Non-polymers2,43310
Water3,567198
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area21450 Å2
ΔGint-147 kcal/mol
Surface area39630 Å2
MethodPISA
Unit cell
Length a, b, c (Å)98.824, 118.739, 149.822
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
Putative formate/nitrite transporter


Mass: 28267.441 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Peptoclostridium difficile (strain 630) (bacteria)
Strain: 630 / Gene: CD630_22300 / Plasmid: pBad / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q186B7
#2: Chemical
ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#3: Sugar
ChemComp-BOG / octyl beta-D-glucopyranoside / Beta-Octylglucoside / octyl beta-D-glucoside / octyl D-glucoside / octyl glucoside


Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Formula: C14H28O6 / Comment: detergent*YM
IdentifierTypeProgram
b-octylglucosideIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 198 / 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: 3.11 Å3/Da / Density % sol: 60.44 %
Crystal growTemperature: 298 K / Method: vapor diffusion / pH: 7.5 / Details: PEG 400, pH 7.5, vapor diffusion, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X25 / Wavelength: 0.975 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.975 Å / Relative weight: 1
ReflectionResolution: 2.197→50 Å / Num. obs: 90263 / % possible obs: 99.9 % / Redundancy: 9.7 % / Rmerge(I) obs: 0.078 / Net I/σ(I): 8.4
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsDiffraction-ID% possible all
2.197-2.249.50.8981100
2.24-2.289.50.7511100
2.28-2.329.60.6751100
2.32-2.379.60.5891100
2.37-2.429.60.4861100
2.42-2.489.60.4251100
2.48-2.549.60.3751100
2.54-2.619.60.3261100
2.61-2.699.70.2791100
2.69-2.779.70.2281100
2.77-2.879.70.1911100
2.87-2.999.70.1571100
2.99-3.129.70.1291100
3.12-3.299.70.1051100
3.29-3.499.80.091100
3.49-3.769.80.081100
3.76-4.149.80.0641100
4.14-4.749.80.0521100
4.74-5.979.80.0471100
5.97-509.30.043199

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Processing

Software
NameVersionClassificationNB
SCALEPACKdata scaling
PHENIX1.7.1_743refinement
PDB_EXTRACT3.1data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.197→49.412 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.42 / σ(F): 1.34 / Phase error: 20.24 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2172 1999 2.22 %
Rwork0.1798 --
obs0.1807 90161 99.85 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 63.375 Å2 / ksol: 0.33 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1--6.4307 Å20 Å20 Å2
2--2.1892 Å2-0 Å2
3---13.2051 Å2
Refinement stepCycle: LAST / Resolution: 2.197→49.412 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9569 0 165 198 9932
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.019890
X-RAY DIFFRACTIONf_angle_d1.12413366
X-RAY DIFFRACTIONf_dihedral_angle_d15.1523424
X-RAY DIFFRACTIONf_chiral_restr0.0821686
X-RAY DIFFRACTIONf_plane_restr0.0051583
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1973-2.25230.26241390.22956137X-RAY DIFFRACTION99
2.2523-2.31320.26571420.21996214X-RAY DIFFRACTION100
2.3132-2.38120.25191400.20826246X-RAY DIFFRACTION100
2.3812-2.45810.22861420.19176262X-RAY DIFFRACTION100
2.4581-2.54590.26811410.17716233X-RAY DIFFRACTION100
2.5459-2.64790.22411420.18466267X-RAY DIFFRACTION100
2.6479-2.76840.22511430.17436262X-RAY DIFFRACTION100
2.7684-2.91430.21181420.18156283X-RAY DIFFRACTION100
2.9143-3.09690.21461420.17326283X-RAY DIFFRACTION100
3.0969-3.33590.2291430.18456277X-RAY DIFFRACTION100
3.3359-3.67150.2151440.17796351X-RAY DIFFRACTION100
3.6715-4.20260.19151440.16666343X-RAY DIFFRACTION100
4.2026-5.29380.20971460.16336405X-RAY DIFFRACTION100
5.2938-49.42450.21581490.19046599X-RAY DIFFRACTION99
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)
10.8635-0.2001-0.61633.74071.39052.3133-0.24680.2987-0.3144-0.63960.2442-0.64930.44850.15290.05480.8797-0.16470.40070.5713-0.10880.420826.673825.0631-10.293
21.63490.66120.42845.58311.13842.6058-0.16870.1493-0.1269-0.44670.1060.2333-0.07140.03050.07640.268-0.0447-0.03690.3014-0.00310.25629.223918.73236.8163
31.3286-0.1463-0.68881.45540.07680.6426-0.09540.5514-0.293-0.94770.1381-0.0245-0.0707-0.09530.14440.7105-0.11260.00140.485-0.13540.327513.405817.7664-8.9968
44.1881-2.51742.50382.892-0.51412.8668-0.3756-0.1337-0.2239-0.59840.68281.33070.1568-1.2351-0.36940.3408-0.0662-0.14550.4681-0.06870.7505-6.430216.35476.8766
51.033-0.16620.33083.02320.74480.883-0.16140.2543-0.0583-0.77510.08580.3657-0.1198-0.00790.04390.4207-0.0573-0.10010.3978-0.02770.24216.375324.3711-0.5944
63.6948-0.96781.50674.7910.56413.07150.03840.87580.0248-0.96240.1609-0.6042-0.10870.6047-0.19060.9044-0.23690.1710.6002-0.02070.201920.19836.9593-12.7466
74.17311.00162.49274.38862.88746.6418-0.07520.6504-0.2715-0.70070.5271-0.6864-0.0360.9829-0.30640.4466-0.09930.19270.3978-0.03170.534332.220751.91121.3782
83.05410.9432-0.5593.4901-0.83243.9673-0.10460.35950.2321-0.45050.14020.433-0.1615-0.4725-0.04710.2672-0.0162-0.02680.2536-0.01230.24619.753241.46116.1804
93.0194-2.02180.44091.40540.14563.8721-0.07330.34930.3987-0.57620.1589-0.4109-0.3662-0.0564-0.15620.4775-0.06720.10530.42010.01930.466926.543757.79942.6942
106.84632.19240.40543.96551.12111.7347-0.13781.01670.6258-0.92370.44990.1029-0.2103-0.2025-0.20180.62280.0468-0.08870.39310.12370.334712.08650.778-4.7392
111.71130.5045-1.43360.1796-0.61252.44950.01730.05940.5603-0.30460.06641.3608-0.2752-0.4320.13890.26060.0603-0.20950.46460.01050.7973-5.172846.50187.2687
122.05611.03011.0523.979-0.02251.6884-0.07770.10970.3039-0.32190.0330.1433-0.1226-0.00010.06260.3202-0.01010.03610.2824-0.01270.301914.023648.731510.8819
130.92340.3529-1.04573.97320.29831.91750.0955-0.26640.1349-0.50460.01550.766-0.2448-0.86260.060.44650.0656-0.14430.39980.12430.62083.085856.18183.3656
144.0138-2.0691-0.54566.623-1.9927.49370.24980.38110.8382-0.16250.1145-0.8046-0.37630.8209-0.28570.4033-0.07820.12420.3485-0.08990.575131.081860.419412.5753
153.8767-3.81733.42367.9539-5.6295.1981-0.38650.08820.12920.3226-0.1559-1.7301-0.27690.60740.34560.39940.0780.06590.3995-0.14441.013334.03664.74739.8604
161.2136-1.28190.50585.33130.62343.1285-0.2026-0.8982-0.65020.81130.15440.00680.45680.07280.15470.429-0.0231-0.00050.30970.11430.421918.35289.295729.8806
175.874-0.7794-1.47335.96720.81785.2867-0.2973-0.2131-0.3480.3891-0.0590.75630.1334-0.67490.12530.3405-0.05590.08740.46530.01060.36896.190818.976924.5801
183.2311-1.8996-0.77525.38331.54633.2260.2560.3282-0.3675-0.2126-0.1257-1.27840.40720.438-0.10780.381-0.0107-0.09030.31930.03610.623125.935411.826822.8353
192.7138-1.61112.0944.2843-2.61583.5936-0.29440.2418-1.1553-0.27560.0486-0.83480.42960.44240.22170.3234-0.00960.06690.3154-0.08240.849427.3979-0.22919.6495
203.63440.3992-1.68112.34780.41956.9797-0.0713-0.4477-1.06180.5036-0.1272-0.4236-0.31440.55590.11540.569-0.0028-0.04350.34150.14510.743923.0215-1.183126.7856
213.8113-0.7503-0.14730.9822-0.0862.43990.0244-0.5219-0.2610.9792-0.49740.71760.2966-0.5230.10390.7032-0.17090.27010.43510.05510.57724.07036.249133.4385
221.69342.28010.73244.54780.98861.6338-0.10850.0645-0.61040.15340.2017-0.71030.15970.2967-0.03730.25340.0070.06620.30290.00090.387416.900812.123114.1763
234.78660.7914-0.28931.68070.60940.57360.0532-0.7842-0.78451.0927-0.0588-0.11710.5723-0.2174-0.0320.7031-0.06410.06380.44260.13020.521710.02342.247130.8517
246.30581.91-1.7794.8409-2.7212.9550.21180.0149-1.11670.536-0.15770.0139-0.6272-0.2075-0.05710.41520.00090.08560.2575-0.01150.638612.0674-3.394319.5093
251.2591-1.26092.51721.8438-1.89625.6986-0.12240.7997-0.0801-1.02790.2976-1.16660.53881.05470.17650.5024-0.03920.27150.4825-0.11390.615425.22444.392-0.6332
263.04260.8860.03713.7077-0.13321.42080.0966-0.27480.33690.3046-0.0122-0.30490.00120.1639-0.06240.31080.01070.00660.3519-0.13070.271225.299348.798127.6326
271.11480.6866-0.34651.80910.1221.14790.078-0.19730.15190.41610.0173-0.4848-0.09150.3148-0.03790.3042-0.0327-0.06680.3283-0.18250.436530.013454.888429.979
281.51340.37760.6193.91810.15031.59920.1199-0.20330.31580.6024-0.141-0.1039-0.072-0.1016-0.01520.3852-0.04430.00910.4145-0.10030.329118.589347.786933.703
291.9966-0.6012-1.41044.26840.74752.79250.7884-0.30270.31280.6174-0.31470.4524-0.1793-0.3445-0.12320.562-0.09570.13180.5842-0.24030.460517.246658.269539.7429
304.54722.83533.56883.17180.2627.12420.28480.1848-0.6150.30320.2447-1.10830.60991.0447-0.02550.61340.0628-0.43970.5336-0.10360.786841.931541.276840.8584
312.18-0.1190.4822.52430.64850.96520.0668-0.6984-0.22381.09870.0615-0.8690.24540.2087-0.13530.4351-0.073-0.24850.31620.07810.323428.740926.665137.9051
320.22610.30690.03531.06760.29141.0276-0.0224-0.753-0.37741.1790.0644-0.82170.34430.6348-0.20730.73180.0056-0.73230.5150.14750.144834.690724.714943.4662
333.3582-0.31391.31712.4895-1.91891.82980.1472-1.1857-0.03830.65230.39670.43950.1258-0.6391-0.40631.1139-0.1990.22230.8478-0.00420.337511.443130.111750.3867
342.9697-1.3066-0.07671.8184-1.05554.12050.0248-0.5585-0.26880.897-0.0644-0.63150.34380.30890.18130.5261-0.039-0.14350.32430.03340.323925.014919.197533.878
352.7205-0.31220.79979.8093.88223.6818-0.4726-0.76340.1480.88690.18460.89290.15550.1650.24021.2322-0.0418-0.12040.72990.01410.386418.87328.563351.2119
361.92940.7431.09322.5412-1.26662.31560.234-0.61310.03081.0119-0.4321-0.167-0.1980.06380.10631.1607-0.1251-0.40380.72650.15910.36524.882518.003751.3684
372.4415-0.20491.83982.61460.75583.8878-0.0702-0.1791-0.18360.5220.142-0.98310.42420.58070.22250.69990.0741-0.33860.44050.12740.857935.40767.700934.4964
383.3528-1.29932.64021.3377-0.61922.99070.1577-0.13920.4209-0.0928-0.468-0.395-0.02270.440.36440.51230.1052-0.37111.09370.21071.238845.6259-0.944830.4968
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resseq 0:23)
2X-RAY DIFFRACTION2chain 'A' and (resseq 24:82)
3X-RAY DIFFRACTION3chain 'A' and (resseq 83:129)
4X-RAY DIFFRACTION4chain 'A' and (resseq 130:152)
5X-RAY DIFFRACTION5chain 'A' and (resseq 153:242)
6X-RAY DIFFRACTION6chain 'A' and (resseq 243:256)
7X-RAY DIFFRACTION7chain 'B' and (resseq 0:23)
8X-RAY DIFFRACTION8chain 'B' and (resseq 24:82)
9X-RAY DIFFRACTION9chain 'B' and (resseq 83:100)
10X-RAY DIFFRACTION10chain 'B' and (resseq 101:129)
11X-RAY DIFFRACTION11chain 'B' and (resseq 130:152)
12X-RAY DIFFRACTION12chain 'B' and (resseq 153:214)
13X-RAY DIFFRACTION13chain 'B' and (resseq 215:242)
14X-RAY DIFFRACTION14chain 'B' and (resseq 243:256)
15X-RAY DIFFRACTION15chain 'D' and (resseq 0:23)
16X-RAY DIFFRACTION16chain 'D' and (resseq 24:55)
17X-RAY DIFFRACTION17chain 'D' and (resseq 56:69)
18X-RAY DIFFRACTION18chain 'D' and (resseq 70:82)
19X-RAY DIFFRACTION19chain 'D' and (resseq 83:100)
20X-RAY DIFFRACTION20chain 'D' and (resseq 101:129)
21X-RAY DIFFRACTION21chain 'D' and (resseq 130:152)
22X-RAY DIFFRACTION22chain 'D' and (resseq 153:197)
23X-RAY DIFFRACTION23chain 'D' and (resseq 198:221)
24X-RAY DIFFRACTION24chain 'D' and (resseq 222:243)
25X-RAY DIFFRACTION25chain 'D' and (resseq 244:256)
26X-RAY DIFFRACTION26chain 'E' and (resseq 0:68)
27X-RAY DIFFRACTION27chain 'E' and (resseq 69:129)
28X-RAY DIFFRACTION28chain 'E' and (resseq 130:214)
29X-RAY DIFFRACTION29chain 'E' and (resseq 215:242)
30X-RAY DIFFRACTION30chain 'E' and (resseq 243:256)
31X-RAY DIFFRACTION31chain 'C' and (resseq 0:69)
32X-RAY DIFFRACTION32chain 'C' and (resseq 70:129)
33X-RAY DIFFRACTION33chain 'C' and (resseq 130:152)
34X-RAY DIFFRACTION34chain 'C' and (resseq 153:197)
35X-RAY DIFFRACTION35chain 'C' and (resseq 198:221)
36X-RAY DIFFRACTION36chain 'C' and (resseq 222:242)
37X-RAY DIFFRACTION37chain 'C' and (resseq 243:253)
38X-RAY DIFFRACTION38chain 'C' and (resseq 254:265)

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  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

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Yorodumi

Thousand views of thousand structures

  • Yorodumi is a browser for structure data from EMDB, PDB, SASBDB, etc.
  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

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