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- PDB-3tf1: Crystal structure of an H-NOX protein from T. tengcongensis under... -

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Basic information

Entry
Database: PDB / ID: 3tf1
TitleCrystal structure of an H-NOX protein from T. tengcongensis under 6 atm of xenon
ComponentsMethyl-accepting chemotaxis protein
KeywordsSIGNALING PROTEIN / Heme-based Methyl-accepting Chemotaxis Protein / Gas Binding
Function / homology
Function and homology information


heme binding / signal transduction / membrane / metal ion binding
Similarity search - Function
H-NOX domain / H-NOX domain / Heme NO-binding / H-NOX domain superfamily / Haem-NO-binding / NO signalling/Golgi transport ligand-binding domain superfamily / Methyl-accepting chemotaxis protein (MCP) signalling domain / Methyl-accepting chemotaxis protein (MCP) signalling domain / Bacterial chemotaxis sensory transducers domain profile. / Methyl-accepting chemotaxis-like domains (chemotaxis sensory transducer). ...H-NOX domain / H-NOX domain / Heme NO-binding / H-NOX domain superfamily / Haem-NO-binding / NO signalling/Golgi transport ligand-binding domain superfamily / Methyl-accepting chemotaxis protein (MCP) signalling domain / Methyl-accepting chemotaxis protein (MCP) signalling domain / Bacterial chemotaxis sensory transducers domain profile. / Methyl-accepting chemotaxis-like domains (chemotaxis sensory transducer). / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / PROTOPORPHYRIN IX CONTAINING FE / OXYGEN MOLECULE / XENON / Methyl-accepting chemotaxis protein
Similarity search - Component
Biological speciesCaldanaerobacter subterraneus subsp. tengcongensis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.0369 Å
AuthorsWinter, M.B. / Herzik Jr., M.A. / Kuriyan, J. / Marletta, M.A.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2011
Title: Tunnels modulate ligand flux in a heme nitric oxide/oxygen binding (H-NOX) domain.
Authors: Winter, M.B. / Herzik, M.A. / Kuriyan, J. / Marletta, M.A.
History
DepositionAug 15, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 9, 2011Provider: repository / Type: Initial release
Revision 1.1Sep 13, 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_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_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.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_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: Methyl-accepting chemotaxis protein
B: Methyl-accepting chemotaxis protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,97611
Polymers44,0952
Non-polymers1,8819
Water2,612145
1
A: Methyl-accepting chemotaxis protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)23,0186
Polymers22,0481
Non-polymers9705
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Methyl-accepting chemotaxis protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,9595
Polymers22,0481
Non-polymers9114
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)80.128, 130.214, 42.810
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Methyl-accepting chemotaxis protein


Mass: 22047.502 Da / Num. of mol.: 2 / Fragment: N-terminal Domain (UNP Residues 1-188)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Caldanaerobacter subterraneus subsp. tengcongensis (bacteria)
Gene: Tar4, TTE0680 / Production host: Escherichia coli (E. coli) / References: UniProt: Q8RBX6

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Non-polymers , 5 types, 154 molecules

#2: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#3: Chemical ChemComp-OXY / OXYGEN MOLECULE


Mass: 31.999 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: O2
#4: Chemical
ChemComp-XE / XENON


Mass: 131.293 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Xe
#5: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 145 / 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: 2.53 Å3/Da / Density % sol: 51.43 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 20-28% PEG 200, 200-250 mM Sodium Acetate pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.23 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: May 30, 2010
RadiationMonochromator: KHOZU Double flat crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.23 Å / Relative weight: 1
ReflectionResolution: 2.03→50 Å / Num. all: 52373 / Num. obs: 52373 / % possible obs: 94.66 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 1
Reflection shellResolution: 2.03→2.07 Å / % possible all: 99.1

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Processing

Software
NameVersionClassification
Blu-Icedata collection
PHASERphasing
PHENIX(phenix.refine: 1.7_650)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3TF0
Resolution: 2.0369→42.81 Å / SU ML: 0.25 / σ(F): 0 / Phase error: 20.87 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.221 2649 5.06 %random
Rwork0.1797 ---
obs0.1818 52372 94.66 %-
Solvent computationShrinkage radii: 0.77 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 39.74 Å2 / ksol: 0.4 e/Å3
Refinement stepCycle: LAST / Resolution: 2.0369→42.81 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3096 0 98 145 3339
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0183291
X-RAY DIFFRACTIONf_angle_d1.5174453
X-RAY DIFFRACTIONf_dihedral_angle_d15.3291260
X-RAY DIFFRACTIONf_chiral_restr0.095456
X-RAY DIFFRACTIONf_plane_restr0.008559
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.0369-2.0740.26821050.24231907X-RAY DIFFRACTION70
2.074-2.11380.30971150.22352420X-RAY DIFFRACTION87
2.1138-2.1570.23011500.22372461X-RAY DIFFRACTION89
2.157-2.20390.26811190.19812518X-RAY DIFFRACTION91
2.2039-2.25520.21541620.20672581X-RAY DIFFRACTION93
2.2552-2.31150.22171380.1782543X-RAY DIFFRACTION94
2.3115-2.3740.20581390.18612660X-RAY DIFFRACTION94
2.374-2.44390.21991430.17282640X-RAY DIFFRACTION96
2.4439-2.52280.28291190.19042669X-RAY DIFFRACTION96
2.5228-2.61290.26061490.17482652X-RAY DIFFRACTION97
2.6129-2.71750.22781220.17962714X-RAY DIFFRACTION97
2.7175-2.84120.21751580.18422749X-RAY DIFFRACTION98
2.8412-2.99090.22091690.16882669X-RAY DIFFRACTION99
2.9909-3.17830.18931400.18072758X-RAY DIFFRACTION99
3.1783-3.42360.28181440.19922739X-RAY DIFFRACTION99
3.4236-3.76790.26211520.19122754X-RAY DIFFRACTION99
3.7679-4.31270.17411320.15072791X-RAY DIFFRACTION100
4.3127-5.43180.17121560.15162749X-RAY DIFFRACTION100
5.4318-42.81940.21161370.18412749X-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)
10.499-0.11620.05760.2576-0.070.5765-0.0474-0.08280.09590.0872-0.0124-0.05420.03110.19210.04250.1880.0138-0.03490.22520.0240.22271.6535-19.826344.3074
24.0743-1.0652-0.55741.2282-0.56341.22030.1241-0.304-0.51850.1804-0.0630.15540.27160.1172-0.03820.36930.0293-0.0130.25830.04080.252467.0827-27.549449.953
31.05040.40780.02790.21740.10270.3346-0.1668-0.06290.46390.34660.0827-0.0721-0.2111-0.00170.07180.30960.0009-0.11560.2128-0.0840.349168.5167-12.073449.2261
40.8549-0.0940.44270.4154-0.24331.1805-0.1750.20980.272-0.1303-0.16210.08190.03440.1834-0.0640.1609-0.003-0.01620.148-0.01970.169763.4775-19.555432.7156
50.2588-0.3267-0.01270.46270.10870.95830.01360.0791-0.1168-0.0545-0.12960.46320.1441-0.2397-0.02180.2261-0.0774-0.05520.2194-0.05270.308350.6185-22.389130.6996
60.5948-0.3067-0.2870.59210.15850.6648-0.3762-0.0040.08530.2494-0.0050.30680.0267-0.10960.01930.24190.00250.00040.1897-0.0270.266247.7409-21.503838.627
70.4747-0.21180.32670.31490.22351.8153-0.1634-0.06210.33040.060.09010.330.0032-0.13250.05040.2093-0.0147-0.07760.2201-0.03640.304749.5757-11.78935.1623
81.404-0.14460.01460.302-0.3082.077-0.09530.12710.2984-0.0057-0.0755-0.04020.19090.11370.02950.15670.0117-0.05990.14480.01760.179859.8294-13.371631.3657
90.66050.26010.30.5434-0.56771.2361-0.2890.13410.4858-0.05210.00350.15540.03170.07970.10060.2978-0.0028-0.1370.22740.02670.319753.8392-6.673329.6872
100.1344-0.03410.05920.68480.56780.5357-0.16580.01640.0562-0.0365-0.13880.577-0.1748-0.11270.13950.259-0.0003-0.07480.18340.02280.42447.6961-8.404334.9753
110.5034-0.11820.29110.32990.180.72850.0651-0.0614-0.1065-0.03540.23340.16610.1820.00370.05220.4033-0.2078-0.32430.52130.14320.441741.655-15.566415.9847
121.3388-0.11160.630.18620.09040.5714-0.04170.33040.066-0.12710.0623-0.0043-0.08720.1706-0.00050.2121-0.00790.03360.28510.03220.240873.597819.022832.6449
131.2487-0.17421.18940.833-0.41911.22060.02340.38630.1405-0.2858-0.05580.0179-0.03250.26510.0610.4517-0.0252-0.09480.48790.22320.432468.850626.237726.2479
140.33120.0007-0.27440.58550.05290.5917-0.0630.1554-0.0373-0.09120.1101-0.28990.01820.2991-0.01970.15680.00630.03680.2587-0.02140.212569.555713.339135.3117
150.8240.37080.06240.40280.12230.4743-0.1564-0.20260.3519-0.1511-0.06220.6432-0.3071-0.1162-0.04480.24810.03250.01160.1153-0.07380.348455.517523.567146.9407
160.2842-0.08030.15010.68230.22071.14180.010.09220.0368-0.0262-0.22780.5513-0.1034-0.09480.06590.1905-0.01340.03530.202-0.04440.28950.83814.720440.3812
170.4083-0.2655-0.21910.937-0.20440.5780.0139-0.1073-0.15190.2457-0.07740.33430.00050.01990.04680.2266-0.01180.02770.13030.010.214756.5428.609345.4597
180.15-0.0097-0.02480.0594-0.0090.08790.0076-0.04860.0550.072-0.02560.1142-0.06260.0555-0.06250.442-0.25190.4480.7025-0.14960.420945.529715.255561.4569
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resseq 1:29)
2X-RAY DIFFRACTION2chain 'A' and (resseq 30:44)
3X-RAY DIFFRACTION3chain 'A' and (resseq 45:62)
4X-RAY DIFFRACTION4chain 'A' and (resseq 63:90)
5X-RAY DIFFRACTION5chain 'A' and (resseq 91:104)
6X-RAY DIFFRACTION6chain 'A' and (resseq 105:123)
7X-RAY DIFFRACTION7chain 'A' and (resseq 124:137)
8X-RAY DIFFRACTION8chain 'A' and (resseq 138:152)
9X-RAY DIFFRACTION9chain 'A' and (resseq 153:165)
10X-RAY DIFFRACTION10chain 'A' and (resseq 166:178)
11X-RAY DIFFRACTION11chain 'A' and (resseq 179:188)
12X-RAY DIFFRACTION12chain 'B' and (resseq 1:29)
13X-RAY DIFFRACTION13chain 'B' and (resseq 30:44)
14X-RAY DIFFRACTION14chain 'B' and (resseq 45:81)
15X-RAY DIFFRACTION15chain 'B' and (resseq 82:106)
16X-RAY DIFFRACTION16chain 'B' and (resseq 107:137)
17X-RAY DIFFRACTION17chain 'B' and (resseq 138:178)
18X-RAY DIFFRACTION18chain 'B' and (resseq 179:188)

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