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- PDB-5tvp: SUMO2 bound to Mouse Tdp2 catalytic domain with a 5'-phosphorylat... -

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Basic information

Entry
Database: PDB / ID: 5tvp
TitleSUMO2 bound to Mouse Tdp2 catalytic domain with a 5'-phosphorylated DNA ternary complex
Components
  • DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
  • Small ubiquitin-related modifier 2
  • Tyrosyl-DNA phosphodiesterase 2
Keywordshydrolase/dna / hydrolase / dna repair / endonuclease/exonuclease/phosphatase (EEP) domain / hydrolase-dna complex
Function / homology
Function and homology information


SUMO is proteolytically processed / Vitamin D (calciferol) metabolism / SUMOylation of SUMOylation proteins / SUMOylation of transcription factors / SUMOylation of DNA replication proteins / SUMOylation of RNA binding proteins / SUMOylation of DNA damage response and repair proteins / tyrosyl-RNA phosphodiesterase activity / SUMOylation of intracellular receptors / SUMOylation of transcription cofactors ...SUMO is proteolytically processed / Vitamin D (calciferol) metabolism / SUMOylation of SUMOylation proteins / SUMOylation of transcription factors / SUMOylation of DNA replication proteins / SUMOylation of RNA binding proteins / SUMOylation of DNA damage response and repair proteins / tyrosyl-RNA phosphodiesterase activity / SUMOylation of intracellular receptors / SUMOylation of transcription cofactors / SUMOylation of chromatin organization proteins / 5'-tyrosyl-DNA phosphodiesterase activity / Processing of DNA double-strand break ends / Nonhomologous End-Joining (NHEJ) / Formation of Incision Complex in GG-NER / positive regulation of protein sumoylation / Hydrolases; Acting on ester bonds; Phosphoric-diester hydrolases / phosphoric diester hydrolase activity / aggresome / SUMO transferase activity / ubiquitin-like protein ligase binding / protein sumoylation / neuron development / nuclear retinoid X receptor binding / protein localization / PML body / protein tag activity / double-strand break repair / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / single-stranded DNA binding / manganese ion binding / endonuclease activity / nuclear body / negative regulation of DNA-templated transcription / ubiquitin protein ligase binding / nucleolus / magnesium ion binding / positive regulation of transcription by RNA polymerase II / nucleoplasm / nucleus / cytoplasm
Similarity search - Function
Rad60/SUMO-like domain / Ubiquitin-2 like Rad60 SUMO-like / Deoxyribonuclease I; Chain A / Endonuclease/exonuclease/phosphatase / Endonuclease/exonuclease/phosphatase / Endonuclease/Exonuclease/phosphatase family / Endonuclease/exonuclease/phosphatase superfamily / 4-Layer Sandwich / Ubiquitin homologues / Ubiquitin-like domain ...Rad60/SUMO-like domain / Ubiquitin-2 like Rad60 SUMO-like / Deoxyribonuclease I; Chain A / Endonuclease/exonuclease/phosphatase / Endonuclease/exonuclease/phosphatase / Endonuclease/Exonuclease/phosphatase family / Endonuclease/exonuclease/phosphatase superfamily / 4-Layer Sandwich / Ubiquitin homologues / Ubiquitin-like domain / Ubiquitin domain profile. / Ubiquitin-like domain superfamily / Alpha Beta
Similarity search - Domain/homology
PHOSPHATE ION / DNA / Small ubiquitin-related modifier 2 / Tyrosyl-DNA phosphodiesterase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.399 Å
AuthorsSchellenberg, M.J. / Williams, R.S.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS)1Z01ES102765 United States
CitationJournal: Science / Year: 2017
Title: ZATT (ZNF451)-mediated resolution of topoisomerase 2 DNA-protein cross-links.
Authors: Schellenberg, M.J. / Lieberman, J.A. / Herrero-Ruiz, A. / Butler, L.R. / Williams, J.G. / Munoz-Cabello, A.M. / Mueller, G.A. / London, R.E. / Cortes-Ledesma, F. / Williams, R.S.
History
DepositionNov 9, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 11, 2017Provider: repository / Type: Initial release
Revision 1.1Dec 18, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2Oct 4, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _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
I: Tyrosyl-DNA phosphodiesterase 2
J: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
O: Tyrosyl-DNA phosphodiesterase 2
P: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
Q: Small ubiquitin-related modifier 2
E: Tyrosyl-DNA phosphodiesterase 2
F: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
G: Tyrosyl-DNA phosphodiesterase 2
H: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
B: Tyrosyl-DNA phosphodiesterase 2
C: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
A: Tyrosyl-DNA phosphodiesterase 2
D: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
K: Tyrosyl-DNA phosphodiesterase 2
L: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
M: Tyrosyl-DNA phosphodiesterase 2
N: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)264,10242
Polymers262,33417
Non-polymers1,76825
Water12,430690
1
I: Tyrosyl-DNA phosphodiesterase 2
J: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
E: Tyrosyl-DNA phosphodiesterase 2
F: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)63,68710
Polymers63,2424
Non-polymers4456
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
O: Tyrosyl-DNA phosphodiesterase 2
P: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
G: Tyrosyl-DNA phosphodiesterase 2
H: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)63,86613
Polymers63,2424
Non-polymers6249
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
Q: Small ubiquitin-related modifier 2
B: Tyrosyl-DNA phosphodiesterase 2
C: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
A: Tyrosyl-DNA phosphodiesterase 2
D: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)72,95710
Polymers72,6085
Non-polymers3505
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
K: Tyrosyl-DNA phosphodiesterase 2
L: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
M: Tyrosyl-DNA phosphodiesterase 2
N: DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)63,5929
Polymers63,2424
Non-polymers3505
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)106.547, 113.772, 125.434
Angle α, β, γ (deg.)90.000, 91.520, 90.000
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 2 types, 9 molecules IOEGBAKMQ

#1: Protein
Tyrosyl-DNA phosphodiesterase 2 / Tyr-DNA phosphodiesterase 2 / 5'-tyrosyl-DNA phosphodiesterase / 5'-Tyr-DNA phosphodiesterase / ...Tyr-DNA phosphodiesterase 2 / 5'-tyrosyl-DNA phosphodiesterase / 5'-Tyr-DNA phosphodiesterase / TRAF and TNF receptor-associated protein


Mass: 28905.230 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Tdp2, Ttrap / Cell line (production host): Rosetta 2 / Production host: Escherichia coli (E. coli)
References: UniProt: Q9JJX7, Hydrolases; Acting on ester bonds; Phosphoric-diester hydrolases
#3: Protein Small ubiquitin-related modifier 2 / SUMO-2 / SMT3 homolog 2 / Ubiquitin-like protein SMT3B / Smt3B


Mass: 9365.512 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Sumo2, Smt3b, Smt3h2 / Cell line (production host): Rosetta2 / Production host: Escherichia coli (E. coli) / References: UniProt: P61957

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DNA chain , 1 types, 8 molecules JPFHCDLN

#2: DNA chain
DNA (5'-D(P*CP*CP*GP*AP*AP*TP*TP*CP*G)-3')


Mass: 2715.799 Da / Num. of mol.: 8 / Source method: obtained synthetically / Details: synthetic DNA sequence / Source: (synth.) Homo sapiens (human)

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Non-polymers , 4 types, 715 molecules

#4: Chemical
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: PO4
#5: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C2H6O2
#6: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 690 / 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: 2.9 Å3/Da / Density % sol: 57.54 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 4.2
Details: 100 mM citrate-phosphate, 200mM NaCl, 12% (w/v) PEG3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 4, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.399→50 Å / Num. obs: 116619 / % possible obs: 99.7 % / Redundancy: 3.7 % / Biso Wilson estimate: 39.79 Å2 / Rmerge(I) obs: 0.147 / Net I/av σ(I): 5.896 / Net I/σ(I): 4.2
Reflection shell
Resolution (Å)Redundancy (%)Diffraction-ID% possible allRmerge(I) obs
2.4-2.493.4198.9
2.49-2.593.5199.3
2.59-2.73.7199.7
2.7-2.853.7199.6
2.85-3.023.8199.80.716
3.02-3.263.7199.80.391
3.26-3.583.711000.213
3.58-4.13.7199.90.122
4.1-5.173.7199.80.081
5.17-503.7199.70.07

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Processing

Software
NameVersionClassification
DENZOdata reduction
SCALEPACKdata scaling
PHENIXrefinement
PDB_EXTRACT3.2data extraction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4GZ1

4gz1


Resolution: 2.399→49.273 Å / SU ML: 0.38 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 27.58
RfactorNum. reflection% reflectionSelection details
Rfree0.2332 5881 5.07 %RANDOM
Rwork0.1908 ---
obs0.193 115887 98.91 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 159.92 Å2 / Biso mean: 55.168 Å2 / Biso min: 7.92 Å2
Refinement stepCycle: final / Resolution: 2.399→49.273 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16473 1472 100 690 18735
Biso mean--53.52 41.73 -
Num. residues----2147
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00618561
X-RAY DIFFRACTIONf_angle_d0.73725398
X-RAY DIFFRACTIONf_chiral_restr0.0482812
X-RAY DIFFRACTIONf_plane_restr0.0053016
X-RAY DIFFRACTIONf_dihedral_angle_d13.6910830
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.3986-2.42580.40151630.36943299346289
2.4258-2.45440.36371860.3433527371395
2.4544-2.48430.36851900.33153523371396
2.4843-2.51580.36222020.32553582378497
2.5158-2.54890.31141950.31223627382298
2.5489-2.58380.33621750.30913606378199
2.5838-2.62070.36011880.301637253913100
2.6207-2.65980.3542140.29993653386799
2.6598-2.70140.33462010.291636403841100
2.7014-2.74560.32161980.274736973895100
2.7456-2.7930.31521970.265236973894100
2.793-2.84380.33192070.258836693876100
2.8438-2.89850.29611950.248936633858100
2.8985-2.95760.32891880.241637263914100
2.9576-3.02190.26312040.23236813885100
3.0219-3.09220.26042010.216836873888100
3.0922-3.16950.29792140.222936503864100
3.1695-3.25520.25892010.197937323933100
3.2552-3.3510.23061780.186236843862100
3.351-3.45910.22341760.175837503926100
3.4591-3.58270.22211820.175137053887100
3.5827-3.72610.21932010.163336913892100
3.7261-3.89560.22631910.153337243915100
3.8956-4.10090.17552020.142337333935100
4.1009-4.35770.16012010.127336933894100
4.3577-4.69390.15742140.115736883902100
4.6939-5.16580.13861870.115537403927100
5.1658-5.91230.20692010.141337323933100
5.9123-7.44470.18742200.174637473967100
7.4447-49.28330.19532090.16533735394498
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)
10.0297-0.0291-0.05360.14470.21340.3089-0.0761-0.00510.1744-0.39660.1177-0.4653-0.1278-0.03180.00110.422-0.01250.06940.43780.01530.521862.3647-14.318717.1278
20.0775-0.0415-0.00480.06030.08020.1336-0.0970.3097-0.1679-0.02730.07440.02870.49020.2435-00.5277-0.03380.07680.5131-0.0070.546167.683-19.362811.3388
30.3073-0.0427-0.02150.01840.00450.2219-0.08540.32540.1849-0.26860.1350.0309-0.2076-0.041-00.4978-0.0120.06790.4370.05130.472563.5089-8.124110.1031
40.4766-0.2944-0.26140.38950.11610.15360.29660.21260.4351-0.4864-0.1158-0.0139-0.1971-0.32360.02730.54940.0138-0.06960.47740.07810.417152.037-5.45079.6963
50.89040.17970.12031.18720.05170.93270.1866-0.12210.32630.4295-0.02450.2479-0.2635-0.014500.49410.00040.1320.37460.00330.498957.5591-7.381327.8921
60.0879-0.0420.05210.06650.04970.13060.11240.11120.40040.05670.10870.12290.0339-0.099300.4368-0.02480.05160.41060.05740.495147.7334-15.032924.8566
70.06720.03770.00520.0772-0.13030.3048-0.33170.0431-0.13130.11570.2133-0.16380.0771-0.044800.3756-0.0330.03240.3188-0.02070.334663.8399-20.292319.7874
80.3365-0.0659-0.42290.02360.10230.50210.22940.4831-0.30040.72920.0371-0.4642-0.1944-0.14110.06710.6446-0.0312-0.22060.4662-0.05980.595581.2796-1.200233.7731
90.3453-0.14460.07410.22120.07590.1511-0.3402-0.0682-0.36760.04160.31260.01010.001-0.3472-0.0010.5485-0.0950.10990.49180.05670.46932.203764.49850.1126
100.13990.07930.01260.15680.0470.0795-0.3209-0.2369-0.2892-0.17360.07170.15070.2158-0.3357-0.00010.5769-0.12960.12060.54240.06780.624728.048358.566349.8613
110.8192-0.47460.37770.69030.26810.8198-0.3019-0.0897-0.2758-0.20850.13130.12970.7752-0.4465-0.31960.7287-0.3915-0.00290.5470.06140.670827.798452.322742.8106
120.7657-0.1484-0.98640.1593-0.09831.9047-0.55510.0062-0.53280.123-0.00620.07770.80090.359-0.02541.0712-0.22770.25910.42350.05240.709637.849746.579943.8999
131.17950.5378-0.7480.2715-0.34130.49-0.5321-0.0051-0.675-0.6458-0.1012-0.68330.7510.2707-0.87860.952-0.0430.3360.2811-0.01370.800844.277649.655641.489
141.2181-0.19780.56861.4815-0.69950.8955-0.37320.0592-0.2882-0.53710.1385-0.45630.38950.0558-0.24420.5658-0.08380.18350.3517-0.00220.501844.743862.484842.4231
151.66010.4396-0.79461.04590.74611.39370.04130.4831-0.69670.851-0.2914-0.05240.2090.2764-0.87090.73150.2326-0.26140.58410.14831.252451.804150.499966.7144
160.0628-0.0292-0.00220.01290.00640.0206-0.26050.28710.0587-0.21780.2762-0.38540.3021-0.2508-00.66020.09240.10930.75110.04270.558348.868417.519619.584
170.05580.01740.03880.00790.0070.0343-0.1190.0596-0.03690.0055-0.2906-0.04540.0119-0.04680.00021.11870.5010.17711.60350.05990.926943.237116.795640.1998
180.2545-0.0368-0.09870.3334-0.11450.1393-0.4695-0.56920.39860.25870.19830.01390.0173-0.0002-00.65350.1135-0.12380.8061-0.13050.797150.433423.624630.0059
190.0119-0.0060.00520.0046-0.00580.0052-0.0989-0.0174-0.0044-0.0766-0.08030.1467-0.23670.174200.4510.0891-0.15480.68320.09410.863958.130619.286222.1288
200.0168-0.0062-0.00320.01720.00910.00620.0025-0.058-0.0267-0.35750.18350.2310.1010.1919-0.00010.9801-0.00980.01980.74220.00850.828751.622612.488821.9115
210.00940.01860.00920.02490.01470.0235-0.4417-0.48640.0793-0.10480.0273-0.24310.0815-0.0384-00.91030.316-0.08180.9721-0.04270.52650.390517.029335.2939
220.25990.1371-0.20340.0925-0.09570.1451-0.0691-0.1980.033-0.0758-0.10390.08960.09050.14850.00010.42120.04480.00210.4557-0.01580.2493101.17518.165147.9703
230.2610.0369-0.12060.1407-0.01920.3421-0.06440.12160.0962-0.12090.260.0997-0.07730.3837-00.3963-0.02030.02090.4702-0.03550.3416106.441218.178743.3037
240.0633-0.0480.04020.0372-0.01170.14120.1351-0.1081-0.07230.1273-0.2357-0.16910.09080.110800.31620.05590.01950.4803-0.0080.446108.53968.873546.9071
250.64570.92330.54091.60241.2261.4023-0.0409-0.1129-0.2725-0.0570.4203-0.03260.08140.4760.38640.22940.1494-0.07430.55410.0210.4156111.519910.893357.0357
261.27230.4321-0.29850.8575-0.18810.7911-0.0493-0.158-0.20930.1595-0.00790.20950.3235-0.0138-0.00090.43230.06260.0080.3920.01570.325694.3359.080659.2702
270.2672-0.0170.02390.37490.13390.05820.081-0.1143-0.14460.12170.0852-0.02090.2186-0.13290.21020.1122-0.0048-0.14770.398-0.04690.154285.497519.029843.7106
280.312-0.0414-0.09860.083-0.0370.08310.0671-0.1095-0.19930.05620.0015-0.0529-0.15760.3163-00.35330.0522-0.04910.4492-0.0040.311697.610920.036763.905
290.4053-0.01650.09040.68630.14090.09530.1086-0.20950.0339-0.22240.14130.123-0.36320.06160.02080.277-0.03160.00710.4069-0.02310.2798.149223.671447.9891
300.03790.1451-0.17680.5063-0.63720.7856-0.17260.0007-0.145-0.2661-0.31580.11490.12820.0035-0.31280.3428-0.0353-0.07820.501-0.12940.591981.75012.417134.2886
310.12880.3371-0.13691.2531-0.43580.1726-0.10940.12860.08580.28020.170.1888-0.07810.26210.36940.22680.0819-0.04570.488-0.03710.274869.627630.103581.431
320.07430.06680.09590.10260.0680.14630.4116-0.6235-0.22580.10440.14210.19070.6552-0.28060.00970.62710.04390.07840.46490.03430.525963.975624.880186.5606
330.2617-0.03920.01110.06960.14650.37320.1701-0.25470.20570.05310.13860.1978-0.34730.058400.35540.04890.040.4235-0.07750.400769.71635.089589.2108
341.23020.5406-1.00921.4834-0.92911.03690.0346-0.35680.36610.23660.4725-0.1353-0.35460.4940.32740.36920.0137-0.08090.541-0.14850.335181.432936.149389.3252
350.84720.5386-1.07461.0901-0.66151.63610.28210.07810.450.0320.26740.2121-0.53550.09111.42320.3318-0.1003-0.02080.4094-0.23540.456576.06344.935580.7463
360.93950.4062-0.61280.7184-0.49940.70250.4992-0.027-0.0581-0.02480.268-0.00220.1340.20922.43110.15080.0082-0.16190.5866-0.16480.335379.557138.004179.3163
371.3841-0.3020.04151.86970.64720.29920.15830.27130.5729-0.87180.2339-0.4564-0.61470.41341.01530.4733-0.16220.14310.5407-0.08450.344879.581240.56869.1242
381.02830.30510.40281.9202-0.10190.869-0.04710.0616-0.2093-0.50060.07460.05490.0496-0.04810.44980.1377-0.0039-0.13340.45310.01240.2464.070729.000667.1542
390.41840.41870.361.28990.61250.3878-0.05950.0021-0.1369-0.35150.3216-0.5826-0.10970.33670.46080.2039-0.0165-0.07240.5656-0.2220.403783.659528.654272.8163
400.07230.0370.04450.20690.30030.3727-0.25110.1524-0.00130.11430.15110.0060.31060.127100.30570.03740.00860.4077-0.01930.381567.233224.956577.8244
410.4486-0.1381-0.10380.03710.00020.34760.0794-0.0313-0.0711-0.54830.13790.6193-0.0589-0.06540.60860.91290.0186-0.40540.51580.33420.884951.51147.468566.7762
420.5825-0.34010.23360.38990.00910.6549-0.1102-0.2920.041-0.07560.1512-0.03540.0497-0.054100.44070.00440.04330.4089-0.02560.381417.136530.968823.4887
430.16940.08280.12950.04550.09370.22510.1318-0.36020.3312-0.01460.0997-0.2114-0.1409-0.056800.3903-0.0436-0.03640.3985-0.10020.452728.670636.983126.5661
440.9687-0.4504-0.16661.1142-0.08680.76730.24360.12250.3327-0.369-0.1099-0.28-0.12060.07560.00310.3980.03220.070.33140.04090.387224.007133.35969.6266
450.48020.17630.08780.17220.11450.11710.06490.2838-0.01460.3993-0.22610.4067-0.43080.2207-0.0220.91520.1535-0.08890.46570.09260.5396-0.155344.54071.8241
460.2444-0.1429-0.61692.85740.00221.786-0.16810.23710.0880.5171-0.13380.18930.1691-0.1425-1.01570.177-0.056-0.07320.3808-0.01680.1973-17.415561.0016-16.8334
470.2260.06070.04530.02180.01290.0107-0.1796-0.1310.53750.2474-0.71410.10630.2945-0.4668-0.0240.5947-0.0440.0810.5052-0.06970.514-23.424665.6604-11.611
480.09050.0891-0.05480.12970.03680.16570.0274-0.1922-0.0305-0.0837-0.24540.20370.3009-0.4542-00.4496-0.06930.050.4881-0.06960.4405-24.303557.2166-15.5243
490.1286-0.19-0.19930.5220.68311.8228-0.06820.0638-0.22380.3851-0.31640.22490.6385-0.2247-0.37250.373-0.0985-0.00040.3412-0.04730.3675-19.225850.3856-23.3808
500.4655-0.018-0.1629-0.0003-0.00490.1656-0.12840.163-0.66710.13690.0609-0.41850.33980.2868-0.03740.65890.08680.00270.39760.02130.5747-3.109546.4352-22.5059
510.5524-0.3579-0.18280.59510.07970.3993-0.05430.1552-0.03550.1209-0.0098-0.09960.24510.0864-00.4267-0.0348-0.02050.392-0.01190.3749-4.978160.5218-23.015
520.6371-0.0731-0.0932.32090.16870.0261-0.11980.05340.14760.75410.08560.17820.07870.133-0.36510.1523-0.0037-0.1360.4220.07630.2099-14.922767.0124-15.1254
530.7503-0.2707-0.58140.11220.21470.456-0.29-0.0002-0.44840.4872-0.004-0.15480.13090.3216-0.33990.75060.1938-0.20540.50420.07510.565-0.493447.84021.9791
540.09810.1391-0.03591.329-0.5630.2774-0.0892-0.28450.090.47090.29720.3342-0.02210.1780.10240.40410.00630.03410.3756-0.05660.305997.036941.987550.3779
550.09160.0626-0.00880.09110.07840.1190.3144-0.39940.19530.1597-0.11340.1816-0.31140.0119-00.5445-0.01380.14110.5036-0.11190.460798.59648.216353.7913
560.3790.2242-0.14450.24680.0960.32640.3864-0.22470.5540.1511-0.11180.08-0.41540.29340.00910.6253-0.07110.06320.5198-0.09460.4578105.485154.215151.5099
570.52680.2753-0.25520.606-0.43270.89460.20360.04290.4587-0.13990.04510.016-0.3510.099400.5492-0.02270.11670.3783-0.0130.4409103.855153.897634.7056
580.17250.1693-0.05570.42760.08770.1113-0.33940.02870.021-0.32320.38260.02240.214-0.14150.00280.40340.0261-0.04520.41140.04310.399791.047238.682134.9243
590.17720.03280.22220.55210.26880.4236-0.0181-0.06880.17620.01180.20810.06140.12210.1578-00.35260.0088-0.00360.4346-0.04910.3015103.480140.038441.1075
600.66790.4172-0.47340.37850.11061.92520.4550.36190.2928-0.1047-0.11490.7642-0.50110.16990.49510.69430.062-0.22060.48650.22440.890275.536655.614135.4948
611.115-0.11580.46580.0530.11891.0606-0.40730.3787-0.36170.3858-0.1563-0.06730.15130.2313-0.10840.6332-0.12010.11240.3617-0.0620.410459.931374.033217.3609
620.2990.0661-0.21890.0328-0.07380.1893-0.2462-0.12950.0330.1689-0.0112-0.12030.3294-0.3333-00.665-0.06780.1490.5247-0.00140.51853.455474.513120.4339
630.09080.0532-0.02430.0397-0.04010.0921-0.09980.2392-0.1922-0.1959-0.16680.01680.8132-0.088-0.00230.8333-0.21710.20960.5388-0.07410.464451.812764.925216.7815
640.1319-0.1848-0.10640.27930.07520.312-0.29690.2018-0.42960.2373-0.03570.31310.5667-0.6191-0.02080.5651-0.27030.10760.6485-0.11080.503751.970466.49756.3241
650.94420.1434-0.41940.3715-0.59921.2475-0.40010.3663-0.6273-0.301-0.0526-0.34981.3083-0.1166-0.53980.8276-0.05740.29810.3953-0.10580.637767.376661.68399.6292
661.3748-1.41181.35971.4998-1.23062.1489-0.39990.4593-0.53260.0295-0.1643-0.2710.18370.3002-1.43650.6449-0.06730.35830.5747-0.13160.614474.529569.88712.4173
670.29560.08-0.03890.2526-0.19760.2279-0.27540.1425-0.2157-0.18670.1177-0.27090.28760.2163-0.00670.5821-0.0440.08330.45270.0250.488271.559675.664614.5393
680.43960.28050.14690.4556-0.0450.1158-0.19940.10580.11070.3120.12650.14080.2668-0.10840.00450.55280.0020.13710.41560.03520.436663.164479.310617.9823
69-0.0019-0.0025-0.00190.13370.11170.088-0.06430.1239-0.10610.4453-0.1955-0.17120.24440.17360.00010.82620.18810.07330.62460.18870.968276.051458.337436.32
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'I' and (resid 121 through 138 )I121 - 138
2X-RAY DIFFRACTION2chain 'I' and (resid 139 through 153 )I139 - 153
3X-RAY DIFFRACTION3chain 'I' and (resid 154 through 190 )I154 - 190
4X-RAY DIFFRACTION4chain 'I' and (resid 191 through 208 )I191 - 208
5X-RAY DIFFRACTION5chain 'I' and (resid 209 through 325 )I209 - 325
6X-RAY DIFFRACTION6chain 'I' and (resid 326 through 345 )I326 - 345
7X-RAY DIFFRACTION7chain 'I' and (resid 346 through 369 )I346 - 369
8X-RAY DIFFRACTION8chain 'J' and (resid 2 through 10 )J2 - 10
9X-RAY DIFFRACTION9chain 'O' and (resid 121 through 153 )O121 - 153
10X-RAY DIFFRACTION10chain 'O' and (resid 154 through 174 )O154 - 174
11X-RAY DIFFRACTION11chain 'O' and (resid 175 through 208 )O175 - 208
12X-RAY DIFFRACTION12chain 'O' and (resid 209 through 225 )O209 - 225
13X-RAY DIFFRACTION13chain 'O' and (resid 226 through 259 )O226 - 259
14X-RAY DIFFRACTION14chain 'O' and (resid 260 through 369 )O260 - 369
15X-RAY DIFFRACTION15chain 'P' and (resid 2 through 10 )P2 - 10
16X-RAY DIFFRACTION16chain 'Q' and (resid 13 through 23 )Q13 - 23
17X-RAY DIFFRACTION17chain 'Q' and (resid 24 through 28 )Q24 - 28
18X-RAY DIFFRACTION18chain 'Q' and (resid 29 through 71 )Q29 - 71
19X-RAY DIFFRACTION19chain 'Q' and (resid 72 through 76 )Q72 - 76
20X-RAY DIFFRACTION20chain 'Q' and (resid 77 through 81 )Q77 - 81
21X-RAY DIFFRACTION21chain 'Q' and (resid 82 through 88 )Q82 - 88
22X-RAY DIFFRACTION22chain 'E' and (resid 121 through 138 )E121 - 138
23X-RAY DIFFRACTION23chain 'E' and (resid 139 through 174 )E139 - 174
24X-RAY DIFFRACTION24chain 'E' and (resid 175 through 190 )E175 - 190
25X-RAY DIFFRACTION25chain 'E' and (resid 191 through 208 )E191 - 208
26X-RAY DIFFRACTION26chain 'E' and (resid 209 through 303 )E209 - 303
27X-RAY DIFFRACTION27chain 'E' and (resid 304 through 325 )E304 - 325
28X-RAY DIFFRACTION28chain 'E' and (resid 326 through 345 )E326 - 345
29X-RAY DIFFRACTION29chain 'E' and (resid 346 through 370 )E346 - 370
30X-RAY DIFFRACTION30chain 'F' and (resid 2 through 10 )F2 - 10
31X-RAY DIFFRACTION31chain 'G' and (resid 121 through 138 )G121 - 138
32X-RAY DIFFRACTION32chain 'G' and (resid 139 through 153 )G139 - 153
33X-RAY DIFFRACTION33chain 'G' and (resid 154 through 190 )G154 - 190
34X-RAY DIFFRACTION34chain 'G' and (resid 191 through 208 )G191 - 208
35X-RAY DIFFRACTION35chain 'G' and (resid 209 through 225 )G209 - 225
36X-RAY DIFFRACTION36chain 'G' and (resid 226 through 240 )G226 - 240
37X-RAY DIFFRACTION37chain 'G' and (resid 241 through 296 )G241 - 296
38X-RAY DIFFRACTION38chain 'G' and (resid 297 through 325 )G297 - 325
39X-RAY DIFFRACTION39chain 'G' and (resid 326 through 345 )G326 - 345
40X-RAY DIFFRACTION40chain 'G' and (resid 346 through 369 )G346 - 369
41X-RAY DIFFRACTION41chain 'H' and (resid 2 through 10 )H2 - 10
42X-RAY DIFFRACTION42chain 'B' and (resid 117 through 190 )B117 - 190
43X-RAY DIFFRACTION43chain 'B' and (resid 191 through 208 )B191 - 208
44X-RAY DIFFRACTION44chain 'B' and (resid 209 through 370 )B209 - 370
45X-RAY DIFFRACTION45chain 'C' and (resid 2 through 10 )C2 - 10
46X-RAY DIFFRACTION46chain 'A' and (resid 121 through 138 )A121 - 138
47X-RAY DIFFRACTION47chain 'A' and (resid 139 through 153 )A139 - 153
48X-RAY DIFFRACTION48chain 'A' and (resid 154 through 174 )A154 - 174
49X-RAY DIFFRACTION49chain 'A' and (resid 175 through 240 )A175 - 240
50X-RAY DIFFRACTION50chain 'A' and (resid 241 through 260 )A241 - 260
51X-RAY DIFFRACTION51chain 'A' and (resid 261 through 345 )A261 - 345
52X-RAY DIFFRACTION52chain 'A' and (resid 346 through 369 )A346 - 369
53X-RAY DIFFRACTION53chain 'D' and (resid 2 through 10 )D2 - 10
54X-RAY DIFFRACTION54chain 'K' and (resid 121 through 153 )K121 - 153
55X-RAY DIFFRACTION55chain 'K' and (resid 154 through 174 )K154 - 174
56X-RAY DIFFRACTION56chain 'K' and (resid 175 through 208 )K175 - 208
57X-RAY DIFFRACTION57chain 'K' and (resid 209 through 296 )K209 - 296
58X-RAY DIFFRACTION58chain 'K' and (resid 297 through 325 )K297 - 325
59X-RAY DIFFRACTION59chain 'K' and (resid 326 through 369 )K326 - 369
60X-RAY DIFFRACTION60chain 'L' and (resid 2 through 10 )L2 - 10
61X-RAY DIFFRACTION61chain 'M' and (resid 121 through 138 )M121 - 138
62X-RAY DIFFRACTION62chain 'M' and (resid 139 through 174 )M139 - 174
63X-RAY DIFFRACTION63chain 'M' and (resid 175 through 190 )M175 - 190
64X-RAY DIFFRACTION64chain 'M' and (resid 191 through 208 )M191 - 208
65X-RAY DIFFRACTION65chain 'M' and (resid 209 through 282 )M209 - 282
66X-RAY DIFFRACTION66chain 'M' and (resid 283 through 296 )M283 - 296
67X-RAY DIFFRACTION67chain 'M' and (resid 297 through 345 )M297 - 345
68X-RAY DIFFRACTION68chain 'M' and (resid 346 through 370 )M346 - 370
69X-RAY DIFFRACTION69chain 'N' and (resid 2 through 10 )N2 - 10

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