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- PDB-3p4r: Crystal structure of Menaquinol:fumarate oxidoreductase in comple... -

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Basic information

Entry
Database: PDB / ID: 3p4r
TitleCrystal structure of Menaquinol:fumarate oxidoreductase in complex with glutarate
Components(Fumarate reductase ...) x 4
KeywordsOXIDOREDUCTASE
Function / homology
Function and homology information


plasma membrane fumarate reductase complex / succinate dehydrogenase activity / fermentation / anaerobic electron transport chain / fumarate metabolic process / : / succinate dehydrogenase / anaerobic respiration / 3 iron, 4 sulfur cluster binding / iron-sulfur cluster binding ...plasma membrane fumarate reductase complex / succinate dehydrogenase activity / fermentation / anaerobic electron transport chain / fumarate metabolic process / : / succinate dehydrogenase / anaerobic respiration / 3 iron, 4 sulfur cluster binding / iron-sulfur cluster binding / bacterial-type flagellum assembly / electron transport chain / tricarboxylic acid cycle / FAD binding / 2 iron, 2 sulfur cluster binding / flavin adenine dinucleotide binding / 4 iron, 4 sulfur cluster binding / electron transfer activity / membrane => GO:0016020 / DNA damage response / membrane / metal ion binding / 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 / 4Fe-4S dicluster domain / succinate dehydrogenase protein domain / Fumarate reductase/succinate dehydrogenase, transmembrane subunit / 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 / 4Fe-4S dicluster domain / succinate dehydrogenase protein domain / Fumarate reductase/succinate dehydrogenase, transmembrane subunit / Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal domain / Alpha-helical ferredoxin / Fumarate Reductase Iron-sulfur Protein; Chain B, domain 2 / Fumarate reductase/succinate dehydrogenase, transmembrane subunit / Succinate dehydrogenase/fumarate reductase, flavoprotein subunit / Fumarate reductase/succinate dehydrogenase, FAD-binding site / FAD-dependent oxidoreductase SdhA/FrdA/AprA / Fumarate reductase / succinate dehydrogenase FAD-binding site. / 3 helical TM bundles of succinate and fumarate reductases / Flavocytochrome C3; Chain A, domain 1 / Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain / Succinate dehydrogenase/fumarate reductase iron-sulphur protein / 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 / 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 / Alpha-helical ferredoxin / FAD binding domain / Rhinovirus 14, subunit 4 / 2Fe-2S ferredoxin, iron-sulphur binding site / 2Fe-2S ferredoxin-type iron-sulfur binding region signature. / Beta-grasp domain / Beta-grasp domain superfamily / 2Fe-2S ferredoxin-type iron-sulfur binding domain profile. / 2Fe-2S ferredoxin-type iron-sulfur 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. / FAD/NAD(P)-binding domain / 4Fe-4S ferredoxin-type, iron-sulphur binding domain / FAD/NAD(P)-binding domain / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / 3-Layer(bba) Sandwich / FAD/NAD(P)-binding domain superfamily / Ubiquitin-like (UB roll) / Few Secondary Structures / Irregular / 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 / GLUTARIC ACID / IRON/SULFUR CLUSTER / Fumarate reductase subunit D / Succinate dehydrogenase iron-sulfur subunit / Fumarate reductase flavoprotein subunit / Fumarate reductase subunit C / Fumarate reductase flavoprotein subunit ...FE3-S4 CLUSTER / FLAVIN-ADENINE DINUCLEOTIDE / FE2/S2 (INORGANIC) CLUSTER / GLUTARIC ACID / IRON/SULFUR CLUSTER / Fumarate reductase subunit D / Succinate dehydrogenase iron-sulfur subunit / Fumarate reductase flavoprotein subunit / Fumarate reductase subunit C / Fumarate reductase flavoprotein subunit / Fumarate reductase subunit C / Fumarate reductase subunit D / Fumarate reductase iron-sulfur subunit
Similarity search - Component
Biological speciesEscherichia coli 042 (bacteria)
Escherichia coli O55:H7 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.05 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 7, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 24, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Feb 21, 2024Group: 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_struct_conn_angle / struct_conn / struct_ncs_dom_lim / 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_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 / _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 subunit
C: Fumarate reductase subunit C
D: Fumarate reductase subunit D
M: Fumarate reductase flavoprotein subunit
N: Fumarate reductase iron-sulfur subunit
O: Fumarate reductase subunit C
P: Fumarate reductase subunit D
hetero molecules


Theoretical massNumber of molelcules
Total (without water)240,51618
Polymers237,0348
Non-polymers3,48210
Water0
1
A: Fumarate reductase flavoprotein subunit
B: Fumarate reductase iron-sulfur subunit
C: Fumarate reductase subunit C
D: Fumarate reductase subunit D
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,2589
Polymers118,5174
Non-polymers1,7415
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17380 Å2
ΔGint-146 kcal/mol
Surface area40210 Å2
MethodPISA
2
M: Fumarate reductase flavoprotein subunit
N: Fumarate reductase iron-sulfur subunit
O: Fumarate reductase subunit C
P: Fumarate reductase subunit D
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,2589
Polymers118,5174
Non-polymers1,7415
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17280 Å2
ΔGint-153 kcal/mol
Surface area40280 Å2
MethodPISA
Unit cell
Length a, b, c (Å)96.678, 138.016, 269.558
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21M
12B
22N
13C
23O
14D
24P

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDRefine codeAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11GLNGLNALAALA6AA1 - 5762 - 577
21GLNGLNALAALA6ME1 - 5762 - 577
12ALAALAARGARG4BB1 - 2431 - 243
22ALAALAARGARG4NF1 - 2431 - 243
13THRTHRTRPTRP2CC1 - 1301 - 130
23THRTHRTRPTRP2OG1 - 1301 - 130
14ILEILEVALVAL2DD1 - 1102 - 111
24ILEILEVALVAL2PH1 - 1102 - 111

NCS ensembles :
ID
1
2
3
4

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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 / Fragment: UNP residues 1-577
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli 042 (bacteria) / Strain: 042/EAEC / Gene: EC042_4630, frdA, SDY_4398 / Production host: Escherichia coli (E. coli)
References: UniProt: D3GV56, UniProt: P00363*PLUS, succinate dehydrogenase
#2: Protein Fumarate reductase iron-sulfur subunit


Mass: 27021.885 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli 042 (bacteria) / Strain: 042/EAEC / Gene: frdB, EC042_4629 / Production host: Escherichia coli (E. coli)
References: UniProt: D3GV55, UniProt: P0AC47*PLUS, succinate dehydrogenase
#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 O55:H7 (bacteria) / Strain: CB9615/EPEC / Gene: frdC, G2583_4981 / Production host: Escherichia coli (E. coli) / References: UniProt: D3QL74, 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 042 (bacteria) / Strain: 042/EAEC / Gene: frdD, EC042_4627 / Production host: Escherichia coli (E. coli) / References: UniProt: D3GV53, UniProt: P0A8Q3*PLUS

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Non-polymers , 5 types, 10 molecules

#5: Chemical ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE / Flavin adenine dinucleotide


Mass: 785.550 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C27H33N9O15P2 / Comment: FAD*YM
#6: Chemical ChemComp-GUA / GLUTARIC ACID / Glutaric acid


Mass: 132.115 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C5H8O4
#7: Chemical ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER / Iron–sulfur cluster


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


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


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

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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: 3.79 Å3/Da / Density % sol: 67.58 %
Crystal growTemperature: 298 K / Method: vapor diffusion / pH: 5.8
Details: 14.5% PEG 8000 mme, 125mM MgAc, 95mM Citrate pH 5.8, 0.1% w/v DTT, 0.1mM EDTA, 10mM glutarate, VAPOR DIFFUSION, temperature 298K

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Data collection

Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL11-1 / Wavelength: 1.03 Å
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03 Å / Relative weight: 1
ReflectionResolution: 2.7→40 Å / Num. obs: 88348 / % possible obs: 88.3 % / Redundancy: 2.6 % / Rmerge(I) obs: 0.111 / Net I/σ(I): 20.4
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obs% possible all
2.7-2.82.10.39467.1
2.8-2.912.20.35179.6
2.91-3.042.30.30287
3.04-3.22.50.24990.1
3.2-3.42.60.18192.5
3.4-3.662.70.15693.4
3.66-4.032.70.13492.6
4.03-4.622.80.12391.9
4.62-5.8130.11393.7
5.81-403.20.08494.5

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Processing

Software
NameVersionClassificationNB
SCALEPACKdata scaling
REFMAC5.5.0109refinement
PDB_EXTRACT3.1data extraction
RefinementResolution: 3.05→40 Å / Cor.coef. Fo:Fc: 0.915 / Cor.coef. Fo:Fc free: 0.883 / Occupancy max: 1 / Occupancy min: 1 / SU B: 45.753 / SU ML: 0.407 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflection
Rfree0.284 1194 1.8 %
Rwork0.248 --
obs0.249 64607 95.3 %
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 95.85 Å2
Baniso -1Baniso -2Baniso -3
1-0.45 Å20 Å20 Å2
2---5.67 Å20 Å2
3---5.22 Å2
Refinement stepCycle: LAST / Resolution: 3.05→40 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16642 0 162 0 16804
LS refinement shellResolution: 3.05→3.129 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.443 53 -
Rwork0.34 4797 -
all-4850 -
obs--95.77 %
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)
13.06290.0113-0.88582.2531-0.67661.99780.0136-0.0032-0.3524-0.1369-0.02660.09790.60390.04170.0130.34150.01790.03240.4575-0.02860.389411.606611.2959-15.1645
20.3910.2585-0.52042.5002-0.09991.2621-0.0147-0.0639-0.0472-0.05260.0005-0.0375-0.04710.08130.01420.20210.0486-0.03110.5224-0.00630.38524.922129.4679-5.2989
322.90248.858-19.13153.4285-7.39715.99110.3156-0.9856-0.07890.1297-0.36-0.0426-0.33980.8620.04450.50530.0510.03810.8524-0.13650.57136.990231.2294-19.8967
41.72480.72150.18521.14120.35881.2179-0.070.0796-0.0744-0.09080.05870.0240.2204-0.00790.01130.27460.03340.03560.448-0.0060.372612.146116.8795-14.9587
50.23870.4365-0.50572.5399-0.60841.761-0.0262-0.03860.1059-0.17350.0544-0.1296-0.0936-0.0293-0.02820.25470.03130.02390.4734-0.01250.4227.930439.8123-13.8685
66.5071-0.0529-0.19786.2330.73565.7749-0.0537-0.37520.11890.04630.1110.1106-0.4897-0.3815-0.05730.35860.01680.0930.33880.01870.478610.182451.6074-16.566
711.40775.86892.48993.81033.04817.7678-0.19780.5012-0.1075-0.59950.6868-0.6872-0.58550.7879-0.4890.5277-0.18950.46320.4918-0.27640.929418.092942.802-31.1739
81.12342.6284-2.054121.6964-13.31568.4780.1-0.093-0.0064-0.18360.1730.5082-0.0562-0.1762-0.27310.23760.0544-0.00530.5174-0.0730.41276.93137.2862-13.8082
92.56961.0683-0.65791.734-0.0571.1134-0.061-0.2026-0.30130.31510.04-0.00030.3549-0.06510.02110.3490.00640.01430.47160.02950.35039.139715.8208-3.2447
101.37490.2250.18713.20221.4811.891-0.06360.0788-0.0186-0.06850.00410.48970.1119-0.28990.05950.2345-0.03130.01920.51390.01340.3509-12.047228.1422-14.684
112.83860.72630.3650.573-0.07820.1836-0.0479-0.43460.19390.1762-0.04980.1608-0.1721-0.11990.09770.33030.0012-0.01220.5413-0.02440.3763-0.372736.39721.0172
1211.98112.66193.10882.44510.55353.57530.4848-0.9943-0.02550.5311-0.32570.11010.3447-0.2086-0.15920.39220.07430.05470.49980.00930.34763.638329.45287.4534
135.3873-1.8091-3.958714.2821-1.90734.4548-0.32840.53470.6204-0.92620.85631.09480.2168-1.0464-0.52790.1935-0.0263-0.20910.7691-0.0370.2835-9.618927.0117-39.2119
141.67560.1150.1951.3429-0.17861.6219-0.10480.29710.1135-0.48390.0731-0.188-0.1001-0.26840.03170.2157-0.0380.03920.4564-0.02330.0847-2.162525.8402-36.8912
1548.198-3.98987.71240.7242-2.4399.82510.43040.60470.6014-0.0016-0.13530.06870.31660.2435-0.29510.5947-0.12220.14260.323-0.09720.179814.85769.4611-32.1723
161.61171.9721-0.55154.54542.67535.7736-0.2578-0.1878-0.2501-0.49010.303-0.4402-0.11880.601-0.04520.0857-0.02370.11940.4374-0.04220.280234.09219.9889-22.385
172.4814-0.47060.07782.11950.09783.1017-0.00870.036-0.1063-0.2698-0.0079-0.25130.33530.20450.01660.3605-0.03620.12960.3316-0.02260.275625.195813.8935-39.5107
183.86190.9788-4.17690.4044-1.02754.6525-0.17780.56910.0873-0.26390.09730.0150.2033-0.56820.08040.4511-0.00340.0280.4601-0.00790.314415.581314.0648-58.9668
1910.0025-2.5378-7.49620.96271.28457.63030.24850.6399-0.5171-0.4224-0.20660.2681-0.0603-0.0503-0.04190.8763-0.10950.08180.5825-0.07830.395531.843416.6907-83.9519
201.73630.0234-0.38730.908-0.26722.28070.0468-0.24380.320.0493-0.00940.058-0.1953-0.1724-0.03730.4137-0.02030.14660.3148-0.03640.356534.536228.4849-55.4453
2114.04291.51918.732855.7562-27.916141.1174-1.09060.9938-0.82-0.94750.1585-3.9082-1.01561.28960.93210.86310.01970.36140.0835-0.05470.987648.087729.7912-78.1733
2211.80291.4961-2.64183.67884.24818.4253-0.40631.078-1.1612-0.1030.03780.25731.4214-0.70.36851.171-0.2261-0.13170.18180.04910.593626.76532.7466-44.1696
232.9699-0.82980.0162.1037-0.74951.5374-0.08060.44610.1348-0.4564-0.0426-0.4044-0.0005-0.17840.12330.5781-0.04710.15340.3216-0.03110.423139.534821.0026-75.1714
2414.74542.7708-5.35890.7797-0.61254.1515-0.0169-0.583-1.02710.0177-0.2471-0.24050.0647-0.17460.2640.65310.06120.14780.2620.0210.397330.718410.3161-63.6423
2524.12333.1151-4.72953.1754-1.42973.9759-0.23950.2703-0.7562-0.1517-0.1475-0.24640.4669-0.11050.3870.6447-0.04320.11220.1855-0.03180.447233.26171.8027-67.1107
263.01551.60234.01591.05091.50158.4223-0.2191-0.14310.55730.1969-0.09250.4199-0.1984-0.80770.31171.4167-0.07160.86790.16080.08431.085611.3473-26.8846-18.4247
274.7812-3.0481-0.22442.67061.35174.3949-0.0051-0.11090.01580.29670.07670.76520.1189-0.8058-0.07160.82760.01790.66340.330.47631.6104-0.7614-50.9751-26.8963
280.67481.15921.82088.991.46995.44-0.12270.0399-0.04520.53530.67191.0162-0.3902-0.2065-0.54920.39390.11930.56720.32390.51261.2554.3332-44.2328-36.3645
290.27820.43260.62781.33780.03634.10580.3392-0.06850.26420.9236-0.10240.2828-0.6256-0.1679-0.23681.1798-0.06940.88250.2275-0.00621.043315.3055-28.3811-15.9664
304.0793-3.15960.60623.1967-0.75051.08980.1351-0.2531.01860.9750.1399-0.2136-0.1707-0.048-0.2751.6562-0.16520.87440.0632-0.16130.827614.2755-42.8415-10.6178
312.76151.43920.06375.75850.69654.7783-0.02260.32590.2132-0.5350.42210.7081-0.5062-0.718-0.39950.6668-0.0230.22290.25080.10970.517415.457-65.0701-29.935
324.51754.87610.768215.3903-4.62468.0230.5288-1.07140.24950.2384-0.8299-1.1431-0.45321.05530.30110.5132-0.20440.37480.7193-0.14280.522326.0942-68.9217-23.3085
336.0552.4458-2.29893.0631.75334.3626-1.00841.20970.1621-1.22271.12380.1217-0.84650.3946-0.11551.3193-0.35550.35590.49910.18210.488226.345-56.0609-39.5988
340.6557-0.1322-0.72562.54273.10254.46970.749-0.22410.6736-0.3336-0.17670.0517-0.8325-0.1859-0.57231.1333-0.11890.82980.390.00990.94557.699-45.2484-14.6186
350.8312-0.40170.31721.83541.00791.0403-0.1438-0.09040.17050.6816-0.00270.14140.09980.11870.14651.3664-0.26780.79830.59580.21490.900311.2714-35.4913-8.9649
361.0129-0.72730.85452.49290.03381.753-0.0882-0.61510.15770.42870.0362-0.4904-0.5165-0.13230.0521.4931-0.41950.36470.7945-0.01580.312825.7158-49.9199-4.3142
372.649-0.4316-1.16583.1601-2.13292.60870.2207-0.415-0.00860.65210.02960.7194-0.2525-0.0428-0.25030.8911-0.03180.63770.4884-0.0180.63214.9451-56.8836-6.1939
381.22061.6135-0.36412.61160.33043.9680.3879-0.607-0.09150.9502-0.5054-0.1986-0.20480.46780.11751.3905-0.2382-0.00670.7666-0.08520.613742.2049-41.2197-16.7436
392.63240.82480.82173.3379-0.17150.95960.1141-0.05650.46040.8466-0.0799-0.0568-0.3288-0.0244-0.03420.879-0.080.2640.55740.00210.504131.85-33.1499-28.6108
401.01491.0266-0.70461.1147-0.75040.52660.3762-0.170.25140.3551-0.06360.5872-0.2242-0.0317-0.31260.9660.08350.32260.80460.39461.61711.727-35.346-43.4168
413.5129-3.10110.52175.4792-0.82124.11750.0762-0.01560.16160.3470.15050.2806-0.4187-0.2816-0.22670.8205-0.02350.27960.4452-0.01160.647728.9638-24.9524-37.8933
421.81430.96790.51252.2283-0.86884.28860.02470.17570.3711-0.02660.19240.9302-0.4783-0.3686-0.21710.5964-0.01470.2220.41940.06730.717524.3391-21.999-46.4757
436.07490.19841.70151.5902-0.24940.55660.3714-0.50720.52010.6055-0.34640.32190.144-0.0514-0.0251.4793-0.19310.07990.6472-0.14520.793243.5203-21.5368-25.4648
441.37932.0375-3.95815.807-7.971917.40.0807-0.19760.03590.0524-0.3688-0.391-0.1780.59030.2880.55410.0270.17150.4081-0.00630.658751.636-19.4804-60.4949
450.2833-0.62070.13121.4420.1072.578-0.01320.10490.0903-0.0071-0.188-0.2493-0.0533-0.09630.20120.5639-0.05970.25540.36440.00030.586955.1129-24.791-64.0414
4610.7906-0.5966-4.98581.59451.17043.19490.14751.1498-0.2111-0.1690.02730.04150.0595-0.9887-0.17480.7827-0.18540.0570.87980.23420.772534.8877-34.5934-65.4146
4712.630711.02566.18415.37821.429948.53142.1924-1.53151.73062.395-1.55240.36154.6764-3.8377-0.64012.1297-0.03280.84011.0976-0.5441.59725.0856-10.8699-35.819
482.889-0.0929-1.08593.1087-0.7021.6302-0.02690.2096-0.2646-0.1344-0.00820.1443-0.0866-0.04410.03510.6444-0.00130.14310.3998-0.00520.604345.6768-22.7339-67.157
492.6780.4754-1.34010.42271.211215.53550.01190.29980.2213-0.33410.09010.08120.1937-0.2985-0.10190.81570.00270.22750.41340.03860.633145.3492-15.7181-74.5402
502.8340.4791.16512.5936-0.15855.61750.0162-0.40170.01910.24330.01170.1161-0.1158-0.5288-0.02790.5880.05390.22360.3794-0.04160.665444.8521-9.4694-55.6405
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A0 - 48
2X-RAY DIFFRACTION2A49 - 104
3X-RAY DIFFRACTION3A105 - 111
4X-RAY DIFFRACTION4A112 - 189
5X-RAY DIFFRACTION5A190 - 275
6X-RAY DIFFRACTION6A276 - 318
7X-RAY DIFFRACTION7A319 - 346
8X-RAY DIFFRACTION8A347 - 362
9X-RAY DIFFRACTION9A363 - 434
10X-RAY DIFFRACTION10A435 - 504
11X-RAY DIFFRACTION11A505 - 554
12X-RAY DIFFRACTION12A555 - 576
13X-RAY DIFFRACTION13B1 - 16
14X-RAY DIFFRACTION14B17 - 104
15X-RAY DIFFRACTION15B105 - 117
16X-RAY DIFFRACTION16B118 - 143
17X-RAY DIFFRACTION17B144 - 243
18X-RAY DIFFRACTION18C1 - 48
19X-RAY DIFFRACTION19C49 - 75
20X-RAY DIFFRACTION20C76 - 126
21X-RAY DIFFRACTION21C127 - 130
22X-RAY DIFFRACTION22D0 - 14
23X-RAY DIFFRACTION23D15 - 60
24X-RAY DIFFRACTION24D61 - 92
25X-RAY DIFFRACTION25D93 - 118
26X-RAY DIFFRACTION26M0 - 43
27X-RAY DIFFRACTION27M44 - 83
28X-RAY DIFFRACTION28M84 - 130
29X-RAY DIFFRACTION29M131 - 183
30X-RAY DIFFRACTION30M184 - 226
31X-RAY DIFFRACTION31M227 - 294
32X-RAY DIFFRACTION32M295 - 314
33X-RAY DIFFRACTION33M315 - 347
34X-RAY DIFFRACTION34M348 - 384
35X-RAY DIFFRACTION35M385 - 449
36X-RAY DIFFRACTION36M450 - 507
37X-RAY DIFFRACTION37M508 - 576
38X-RAY DIFFRACTION38N1 - 57
39X-RAY DIFFRACTION39N58 - 125
40X-RAY DIFFRACTION40N126 - 150
41X-RAY DIFFRACTION41N151 - 181
42X-RAY DIFFRACTION42N182 - 243
43X-RAY DIFFRACTION43O1 - 17
44X-RAY DIFFRACTION44O18 - 56
45X-RAY DIFFRACTION45O57 - 87
46X-RAY DIFFRACTION46O88 - 130
47X-RAY DIFFRACTION47P0 - 7
48X-RAY DIFFRACTION48P8 - 49
49X-RAY DIFFRACTION49P50 - 79
50X-RAY DIFFRACTION50P80 - 118

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