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- PDB-3p4q: Crystal structure of Menaquinol:oxidoreductase in complex with ox... -

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Basic information

Entry
Database: PDB / ID: 3p4q
TitleCrystal structure of Menaquinol:oxidoreductase in complex with oxaloacetate
Components(Fumarate reductase ...) x 4
KeywordsOXIDOREDUCTASE
Function / homology
Function and homology information


fumarate reductase complex / fumarate reductase (quinol) / : / fermentation / succinate dehydrogenase activity / fumarate metabolic process / succinate dehydrogenase (quinone) activity / succinate dehydrogenase / anaerobic electron transport chain / anaerobic respiration ...fumarate reductase complex / fumarate reductase (quinol) / : / fermentation / succinate dehydrogenase activity / fumarate metabolic process / succinate dehydrogenase (quinone) activity / succinate dehydrogenase / anaerobic electron transport chain / anaerobic respiration / 3 iron, 4 sulfur cluster binding / iron-sulfur cluster binding / bacterial-type flagellum assembly / tricarboxylic acid cycle / FAD binding / electron transport chain / 2 iron, 2 sulfur cluster binding / flavin adenine dinucleotide binding / 4 iron, 4 sulfur cluster binding / electron transfer activity / DNA damage response / metal ion binding / membrane / plasma membrane / cytosol
Similarity search - Function
Fumarate reductase, subunit C / Fumarate reductase subunit C / Fumarate reductase, subunit D / Fumarate reductase subunit D / Fumarate reductase, flavoprotein subunit / 4Fe-4S dicluster domain / succinate dehydrogenase protein domain / Fumarate reductase/succinate dehydrogenase, transmembrane subunit / 4Fe-4S dicluster domain / Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal domain ...Fumarate reductase, subunit C / Fumarate reductase subunit C / Fumarate reductase, subunit D / Fumarate reductase subunit D / Fumarate reductase, flavoprotein subunit / 4Fe-4S dicluster domain / succinate dehydrogenase protein domain / Fumarate reductase/succinate dehydrogenase, transmembrane subunit / 4Fe-4S dicluster domain / Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal domain / Alpha-helical ferredoxin / Fumarate Reductase Iron-sulfur Protein; Chain B, domain 2 / Succinate dehydrogenase/fumarate reductase, flavoprotein subunit / Fumarate reductase/succinate dehydrogenase, FAD-binding site / Fumarate reductase / succinate dehydrogenase FAD-binding site. / 3 helical TM bundles of succinate and fumarate reductases / Fumarate reductase/succinate dehydrogenase, transmembrane subunit / Succinate dehydrogenase/fumarate reductase iron-sulphur protein / FAD-dependent oxidoreductase SdhA/FrdA/AprA / Succinate dehydogenase/fumarate reductase N-terminal / 2Fe-2S iron-sulfur cluster binding domain / Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal / Fumarate reductase flavoprotein C-term / Flavocytochrome C3; Chain A, domain 1 / Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain / Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal domain superfamily / Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain superfamily / FAD-dependent oxidoreductase 2, FAD binding domain / Rhinovirus 14, subunit 4 / FAD binding domain / Alpha-helical ferredoxin / 2Fe-2S ferredoxin, iron-sulphur binding site / 2Fe-2S ferredoxin-type iron-sulfur binding region signature. / Beta-grasp domain / Beta-grasp domain superfamily / FAD/NAD(P)-binding domain / 2Fe-2S ferredoxin-type iron-sulfur binding domain profile. / 2Fe-2S ferredoxin-type iron-sulfur binding domain / FAD/NAD(P)-binding domain / 2Fe-2S ferredoxin-like superfamily / 4Fe-4S ferredoxin, iron-sulphur binding, conserved site / 4Fe-4S ferredoxin-type iron-sulfur binding region signature. / 4Fe-4S ferredoxin-type iron-sulfur binding domain profile. / 4Fe-4S ferredoxin-type, iron-sulphur binding domain / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / 3-Layer(bba) Sandwich / FAD/NAD(P)-binding domain superfamily / Few Secondary Structures / Irregular / Ubiquitin-like (UB roll) / Roll / Alpha-Beta Complex / Up-down Bundle / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
FE3-S4 CLUSTER / FLAVIN-ADENINE DINUCLEOTIDE / FE2/S2 (INORGANIC) CLUSTER / OXALOACETATE ION / IRON/SULFUR CLUSTER / : / : / Fumarate reductase flavoprotein subunit / Fumarate reductase flavoprotein subunit / Fumarate reductase subunit C ...FE3-S4 CLUSTER / FLAVIN-ADENINE DINUCLEOTIDE / FE2/S2 (INORGANIC) CLUSTER / OXALOACETATE ION / IRON/SULFUR CLUSTER / : / : / Fumarate reductase flavoprotein subunit / Fumarate reductase flavoprotein subunit / Fumarate reductase subunit C / Fumarate reductase subunit D / Fumarate reductase iron-sulfur subunit / Fumarate reductase iron-sulfur subunit
Similarity search - Component
Biological speciesEscherichia coli 042 (bacteria)
Escherichia coli 536 (bacteria)
Escherichia coli DH1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.35 Å
AuthorsTomasiak, T.M. / Archuleta, T.L. / Andrell, J. / Luna-Chavez, C. / Davis, T.A. / Sarwar, M. / Ham, A.J. / McDonald, W.H. / Yankowskaya, V. / Stern, H.A. ...Tomasiak, T.M. / Archuleta, T.L. / Andrell, J. / Luna-Chavez, C. / Davis, T.A. / Sarwar, M. / Ham, A.J. / McDonald, W.H. / Yankowskaya, V. / Stern, H.A. / Johnston, J.N. / Maklashina, E. / Cecchini, G. / Iverson, T.M.
CitationJournal: J.Biol.Chem. / Year: 2011
Title: Geometric restraint drives on- and off-pathway catalysis by the Escherichia coli menaquinol:fumarate reductase.
Authors: Tomasiak, T.M. / Archuleta, T.L. / Andrell, J. / Luna-Chavez, C. / Davis, T.A. / Sarwar, M. / Ham, A.J. / McDonald, W.H. / Yankovskaya, V. / Stern, H.A. / Johnston, J.N. / Maklashina, E. / ...Authors: Tomasiak, T.M. / Archuleta, T.L. / Andrell, J. / Luna-Chavez, C. / Davis, T.A. / Sarwar, M. / Ham, A.J. / McDonald, W.H. / Yankovskaya, V. / Stern, H.A. / Johnston, J.N. / Maklashina, E. / Cecchini, G. / Iverson, T.M.
History
DepositionOct 6, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 8, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Nov 20, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / 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_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_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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_seq_id / _struct_conn.ptnr1_label_asym_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: Fumarate reductase flavoprotein subunit
B: Fumarate reductase iron-sulfur protein
C: Fumarate reductase subunit C
D: Fumarate reductase subunit D
M: Fumarate reductase flavoprotein subunit
N: Fumarate reductase iron-sulfur protein
O: Fumarate reductase subunit C
P: Fumarate reductase subunit D
hetero molecules


Theoretical massNumber of molelcules
Total (without water)240,51418
Polymers237,0348
Non-polymers3,48010
Water00
1
A: Fumarate reductase flavoprotein subunit
B: Fumarate reductase iron-sulfur protein
C: Fumarate reductase subunit C
D: Fumarate reductase subunit D
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,2579
Polymers118,5174
Non-polymers1,7405
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17600 Å2
ΔGint-159 kcal/mol
Surface area39920 Å2
MethodPISA
2
M: Fumarate reductase flavoprotein subunit
N: Fumarate reductase iron-sulfur protein
O: Fumarate reductase subunit C
P: Fumarate reductase subunit D
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,2579
Polymers118,5174
Non-polymers1,7405
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17380 Å2
ΔGint-150 kcal/mol
Surface area41360 Å2
MethodPISA
Unit cell
Length a, b, c (Å)96.641, 137.964, 272.803
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Fumarate reductase ... , 4 types, 8 molecules AMBNCODP

#1: Protein Fumarate reductase flavoprotein subunit


Mass: 63477.707 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli 042 (bacteria) / Strain: 042 / EAEC / Gene: frdA, EC042_4630 / Production host: Escherichia coli (E. coli)
References: UniProt: D3GV56, UniProt: P00363*PLUS, EC: 1.3.99.1
#2: Protein Fumarate reductase iron-sulfur protein


Mass: 27021.885 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli 536 (bacteria) / Strain: 536 / UPEC / Gene: ECP_4399 / Production host: Escherichia coli (E. coli)
References: UniProt: Q0T9N6, UniProt: P0AC47*PLUS, EC: 1.3.99.1
#3: Protein Fumarate reductase subunit C


Mass: 14898.773 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli DH1 (bacteria) / Strain: DSM 4235 / NCIB 12045 / K12 / DH1 / Gene: frdC, EcDH1_3838 / Production host: Escherichia coli (E. coli) / References: UniProt: C9QU46, UniProt: P0A8Q0*PLUS
#4: Protein Fumarate reductase subunit D


Mass: 13118.870 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli DH1 (bacteria) / Strain: DSM 4235 / NCIB 12045 / K12 / DH1 / Gene: frdD, EcDH1_3839 / Production host: Escherichia coli (E. coli) / References: UniProt: C9QU47, UniProt: P0A8Q3*PLUS

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Non-polymers , 5 types, 10 molecules

#5: Chemical ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE


Mass: 785.550 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C27H33N9O15P2 / Comment: FAD*YM
#6: Chemical ChemComp-OAA / OXALOACETATE ION


Mass: 131.064 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H3O5
#7: Chemical ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER


Mass: 175.820 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe2S2
#8: Chemical ChemComp-F3S / FE3-S4 CLUSTER


Mass: 295.795 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe3S4
#9: Chemical ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe4S4

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Details

Has protein modificationY

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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: 3.84 Å3/Da / Density % sol: 67.94 %
Crystal growTemperature: 298 K / Method: vapor diffusion / pH: 5.8
Details: 12.5% PEG 5000 mme, 85mM MgAc, 100mM Citrate pH 5.8, 0.1% w/v DTT, 0.1mM EDTA, 5mM fumarate, vapor diffusion, temperature 298K

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Data collection

Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 1 Å
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.35→50 Å / Num. obs: 47456 / % possible obs: 88.9 % / Redundancy: 3.1 % / Rmerge(I) obs: 0.099 / Net I/σ(I): 10.2
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obs% possible all
3.35-3.472.20.23773.9
3.47-3.612.30.20778.4
3.61-3.772.50.17981.2
3.77-3.972.60.1581.9
3.97-4.2230.13892.5
4.22-4.553.20.12195.3
4.55-53.40.10995.8
5-5.733.50.10496.2
5.73-7.213.70.09497.1
7.21-5040.06395.8

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Processing

Software
NameVersionClassificationNB
SCALEPACKdata scaling
REFMAC5.5.0109refinement
PDB_EXTRACT3.1data extraction
RefinementResolution: 3.35→47.57 Å / Cor.coef. Fo:Fc: 0.901 / Cor.coef. Fo:Fc free: 0.878 / SU B: 55.396 / SU ML: 0.436 / Details: HYDROGENS HAVE BEEN ADDED IN THE
RfactorNum. reflection% reflection
Rfree0.261 920 1.9 %
Rwork0.22 --
obs0.221 47428 89.2 %
Solvent computationSolvent model: MASK
Displacement parametersBiso mean: 95.455 Å2
Baniso -1Baniso -2Baniso -3
1--0.11 Å20 Å20 Å2
2---3.1 Å20 Å2
3---3.21 Å2
Refinement stepCycle: LAST / Resolution: 3.35→47.57 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16642 0 162 0 16804
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.02217233
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.8681.96623454
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.97352130
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.66123.529748
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.4152810
X-RAY DIFFRACTIONr_dihedral_angle_4_deg15.53915110
X-RAY DIFFRACTIONr_chiral_restr0.4490.22562
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.02113074
X-RAY DIFFRACTIONr_gen_planes_other
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_it0.2811.510608
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.518217044
X-RAY DIFFRACTIONr_scbond_it0.46836625
X-RAY DIFFRACTIONr_scangle_it0.8394.56328
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 3.35→3.44 Å
RfactorNum. reflection% reflection
Rfree0.346 56 -
Rwork0.271 2810 -
obs--74.02 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.40650.3667-0.00780.91070.42741.0319-0.0510.0063-0.0754-0.02330.0547-0.09170.1410.075-0.00370.27330.02780.01180.40560.01560.364118.211819.9208-12.2784
20.34180.4871-0.56842.69-0.6452.625-0.05460.01750.0107-0.2590.0525-0.0441-0.0007-0.17950.00220.23060.0257-0.0070.46660.03490.39884.833531.1389-12.0754
35.36010.02540.54794.3007-0.77193.32460.4038-0.15770.27520.0261-0.0359-0.0338-0.54380.0772-0.36790.3328-0.01650.1470.3789-0.03530.429313.53953.0978-15.7341
43.04812.367-2.07652.8281-2.40282.39460.11590.1815-0.0046-0.3006-0.0907-0.3581-0.2830.3272-0.02520.9602-0.28160.49430.4484-0.13540.70218.035444.8363-30.0771
51.42890.5722-0.23561.4246-0.02270.8168-0.0867-0.1448-0.15080.2020.0826-0.06180.1479-0.01740.0040.32490.02160.01390.45250.01290.364510.300618.6143-4.1485
62.41351.02720.82341.8731.57891.4668-0.20440.02510.2971-0.0082-0.01050.5039-0.0359-0.18130.21490.23960.01050.0090.5540.0980.5511-10.06628.4231-14.8268
71.3114-0.0504-0.09330.86150.33691.2864-0.0032-0.23530.07590.1258-0.02560.1605-0.0013-0.22980.02880.2789-0.00220.02780.41940.0040.3668-2.464431.9611-3.0641
81.35710.80190.42161.3760.70081.94670.05840.22670.145-0.1117-0.03410.1942-0.0428-0.2968-0.02430.2631-0.014-0.02040.48960.00390.3577-3.869826.4314-35.6744
91.6791.5975-0.20362.82670.94251.03330.00530.19590.0189-0.2274-0.06330.01-0.129-0.27430.0580.36970.00150.05570.5019-0.01790.45651.421923.6168-39.6048
102.83241.68482.00793.07980.80412.4259-0.1278-0.0783-0.0713-0.07070.0121-0.1480.3196-0.00920.11570.31570.04720.12640.4531-0.03210.369829.1415.6958-25.2884
115.6564-1.56241.88161.6415-1.11714.6711-0.21580.0406-0.0299-0.06050.11060.05090.37960.09640.10520.3046-0.03680.09180.3933-0.00120.336119.95216.3141-37.9042
120.97170.38870.20750.35290.7062.0857-0.0270.0843-0.10170.03930.0443-0.08850.26330.0907-0.01720.4396-0.01030.09610.4237-0.00580.428926.125615.3805-39.1637
1312.8578-12.2233-3.332311.79393.73133.961-0.1697-1.26060.47080.26590.9971-0.74410.92850.0763-0.82740.5074-0.0061-0.04630.61020.14430.835938.80325.6889-42.6931
142.50410.9586-2.5141.0273-1.06962.63160.1710.19560.2945-0.16910.04080.3085-0.0046-0.3232-0.21190.3714-0.0880.00050.5804-0.07360.426312.252714.4803-55.0983
151.0354-0.93331.75140.9749-1.73023.16530.22810.0863-0.3242-0.48460.05970.10970.605-0.0706-0.28780.9311-0.02460.21150.5779-0.13890.505634.880512.932-84.2887
163.63741.9523-1.73971.0546-0.93490.83230.0674-0.07020.0923-0.0346-0.03180.0384-0.01760.0365-0.03560.68530.05630.04660.5282-0.01370.332225.393322.9295-73.6722
170.1594-0.0171-0.18720.9126-2.15946.18380.0094-0.2877-0.0426-0.0604-0.05260.1338-0.26420.38760.04310.39760.00660.10030.5619-0.05470.542536.050828.4748-54.3632
1812.9479-19.210913.55228.5049-20.108114.1848-0.32950.31920.73030.4626-0.454-1.1083-0.33060.32850.78350.8355-0.29750.21010.4414-0.07260.93147.631329.6212-78.8458
191.8383-0.4786-1.86491.588-2.237210.2039-0.13490.5226-0.3909-0.33110.33290.40471.1172-0.8313-0.1980.6114-0.04460.14710.4126-0.03990.474828.38673.4794-46.0921
201.8951-0.4790.18251.08570.06260.0303-0.02830.22970.1686-0.26360.0423-0.3188-0.02180.0422-0.0140.603-0.04270.13050.37990.00930.435436.459323.3341-74.2755
212.97554.15780.32988.9781.92470.71710.0063-0.2732-0.4852-0.72780.0871-0.7533-0.37470.1622-0.09340.57420.05960.27180.358-0.00440.505147.395416.0408-78.5782
229.2432-0.0563-2.96210.72540.77871.7697-0.1408-0.1734-0.6606-0.1732-0.18710.0815-0.0286-0.1450.3280.584-0.00160.09410.4285-0.00190.428126.75569.2101-62.0595
2322.32985.803-9.22064.47-3.82645.4128-0.41360.5174-1.56940.0413-0.3417-0.48440.409-0.28990.75520.56770.01780.08150.244-0.03550.39333.29221.413-67.3958
240.5556-0.12460.98530.217-0.38071.95910.1699-0.150.01180.21820.30260.379-0.13-0.3756-0.47250.80020.05460.96440.49370.24661.25355.5951-41.0284-27.9756
252.14330.46310.04640.3878-0.21140.18590.4443-0.04120.30780.7027-0.05310.5493-0.40390.0223-0.39121.5374-0.06281.0420.004-0.05450.861715.7096-35.4945-14.6041
260.53510.3476-1.46017.99351.44094.74410.08430.2850.2271-0.35040.37970.6583-0.4056-0.662-0.46390.7753-0.13240.34210.29040.11920.442517.6562-65.7021-32.1235
273.33471.5503-1.60543.66971.29972.39030.12640.08580.0543-0.36070.1975-0.1301-0.74870.0432-0.32390.912-0.06290.39490.1749-0.00830.438723.2761-60.5286-29.813
286.2414-1.31134.73610.2889-0.99923.59630.5624-0.5647-0.7899-0.27690.0590.04540.5163-0.4213-0.62131.69860.0361.22840.07850.10111.22623.6387-43.4774-14.923
290.15990.0352-0.33390.07590.04910.94270.2284-0.07910.19110.3426-0.05320.1241-0.00810.1463-0.17521.6726-0.31690.48280.23220.05890.621320.8682-42.0929-5.6619
301.57250.7334-1.20711.5917-1.91022.39440.1191-0.5045-0.17260.45580.19930.4201-0.4402-0.0906-0.31841.02960.05910.62940.33590.13570.64496.9786-56.3153-6.5106
319.4554-1.0111-1.20330.12490.12630.15750.0509-1.52880.57220.19240.0482-0.0939-0.0120.2062-0.09912.6889-0.744-0.22350.4770.04480.225147.7166-38.2989-16.959
322.19821.8982-3.64521.7553-3.19846.06920.7178-0.5425-0.16710.8538-0.82020.0207-1.38331.01940.10231.6926-0.45930.10740.7754-0.35440.441641.4345-43.0308-17.8678
331.3464-0.53820.09884.4239-4.46634.67920.45920.0366-0.67890.7041-0.67190.0732-0.7860.67930.21271.1796-0.21650.12660.1668-0.03320.543839.452-42.3975-29.5206
348.1491-0.36052.51791.6011-0.83941.97780.54280.18780.26871.1646-0.1090.6673-0.1319-0.0975-0.43381.0689-0.0460.63170.13030.17510.71522.2862-29.2996-33.6889
356.36770.38381.39087.52391.13331.7818-0.01330.38930.14520.56750.01020.7386-0.5647-0.04960.00310.8050.01420.57250.20970.04210.570424.7459-25.8434-39.987
361.0602-1.04691.11774.617-1.30744.0265-0.10520.08670.02520.26810.27120.6864-0.1983-0.1805-0.16610.504-0.07340.43820.19660.02790.641728.3104-22.4084-47.5042
379.2165-0.23583.35530.2173-0.13831.23770.75710.2572-0.78350.5706-0.28840.26060.16330.1333-0.46881.7454-0.5140.58430.2212-0.13520.741344.7774-21.6146-26.3978
380.52111.0958-2.28693.4813-3.857412.9734-0.0368-0.0102-0.23640.2724-0.3467-0.5445-0.23870.15420.38350.4996-0.04450.15880.3320.02190.564551.3653-20.1207-60.3684
390.413-0.6363-0.37171.12990.71311.03930.10230.11270.2050.02270.0084-0.2111-0.0567-0.1992-0.11070.46110.03760.19250.50020.07650.530252.6834-25.4317-64.8202
400.82620.7851.67032.06650.81133.90720.14830.0751-0.1349-0.17070.36180.56890.61680.1042-0.510.6677-0.14180.34570.55410.21710.94726.0856-38.2903-57.7377
412.0596-4.5441-0.085810.13350.18630.00480.1450.3090.0806-0.2987-0.2655-0.2423-0.0006-0.02320.12060.8252-0.45840.27731.009-0.13930.624643.3544-31.9645-77.2692
426.98931.60848.2151.0619-0.405517.33230.2456-0.22840.88920.358-0.16580.5384-0.57080.1835-0.07981.1410.17340.59890.21290.13120.887528.7919-12.1904-44.7574
437.9563-0.4599-3.45130.8641-0.03482.14670.06750.2866-0.1631-0.48480.0127-0.00240.3119-0.2175-0.08020.53560.06630.15610.2442-0.01930.539748.9017-25.696-71.4021
442.28180.2256-0.65763.0434-2.72532.5942-0.05580.32990.2569-0.42120.24180.26940.2598-0.3262-0.1860.7161-0.01970.10850.2289-0.01280.561145.378-16.4879-76.4488
453.7519-5.2580.29938.9095-0.68780.0717-0.1357-0.373-0.43610.97980.13410.3301-0.16490.02580.00160.7579-0.11420.26570.39340.0480.634145.6047-13.2415-47.2397
464.8587-0.87691.38434.2884-0.40690.4024-0.0460.04460.1527-0.2951-0.05480.2972-0.01270.01790.10080.5458-0.01010.1590.2047-0.01540.709144.5796-6.512-65.4616
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A0 - 189
2X-RAY DIFFRACTION2A190 - 245
3X-RAY DIFFRACTION3A246 - 312
4X-RAY DIFFRACTION4A313 - 350
5X-RAY DIFFRACTION5A351 - 434
6X-RAY DIFFRACTION6A435 - 466
7X-RAY DIFFRACTION7A467 - 576
8X-RAY DIFFRACTION8B1 - 76
9X-RAY DIFFRACTION9B77 - 105
10X-RAY DIFFRACTION10B106 - 141
11X-RAY DIFFRACTION11B142 - 179
12X-RAY DIFFRACTION12B180 - 225
13X-RAY DIFFRACTION13B226 - 243
14X-RAY DIFFRACTION14C1 - 40
15X-RAY DIFFRACTION15C41 - 67
16X-RAY DIFFRACTION16C68 - 81
17X-RAY DIFFRACTION17C82 - 126
18X-RAY DIFFRACTION18C127 - 130
19X-RAY DIFFRACTION19D0 - 17
20X-RAY DIFFRACTION20D18 - 47
21X-RAY DIFFRACTION21D48 - 66
22X-RAY DIFFRACTION22D67 - 92
23X-RAY DIFFRACTION23D93 - 118
24X-RAY DIFFRACTION24M0 - 128
25X-RAY DIFFRACTION25M129 - 229
26X-RAY DIFFRACTION26M230 - 281
27X-RAY DIFFRACTION27M282 - 363
28X-RAY DIFFRACTION28M364 - 394
29X-RAY DIFFRACTION29M395 - 504
30X-RAY DIFFRACTION30M505 - 576
31X-RAY DIFFRACTION31N1 - 20
32X-RAY DIFFRACTION32N21 - 57
33X-RAY DIFFRACTION33N58 - 87
34X-RAY DIFFRACTION34N88 - 142
35X-RAY DIFFRACTION35N143 - 195
36X-RAY DIFFRACTION36N196 - 243
37X-RAY DIFFRACTION37O1 - 17
38X-RAY DIFFRACTION38O18 - 54
39X-RAY DIFFRACTION39O55 - 92
40X-RAY DIFFRACTION40O93 - 112
41X-RAY DIFFRACTION41O113 - 130
42X-RAY DIFFRACTION42P0 - 15
43X-RAY DIFFRACTION43P16 - 47
44X-RAY DIFFRACTION44P48 - 78
45X-RAY DIFFRACTION45P79 - 97
46X-RAY DIFFRACTION46P98 - 118

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