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- PDB-4qc9: Crystal structure of Vaccinia virus uracil-DNA glycosylase mutant 3GD4 -

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Basic information

Entry
Database: PDB / ID: 4qc9
TitleCrystal structure of Vaccinia virus uracil-DNA glycosylase mutant 3GD4
ComponentsUracil-DNA glycosylase
KeywordsHYDROLASE / DNA repair enzyme / component of processivity factor / A20 / DNA / Poxvirus
Function / homology
Function and homology information


uracil-DNA glycosylase / uracil DNA N-glycosylase activity / DNA repair / DNA binding
Similarity search - Function
Uracil-DNA glycosylase, active site / Uracil-DNA glycosylase signature. / Uracil-DNA Glycosylase, subunit E / Uracil-DNA glycosylase-like domain / Uracil-DNA glycosylase-like domain superfamily / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Uracil-DNA glycosylase / Uracil-DNA glycosylase
Similarity search - Component
Biological speciesVaccinia virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.259 Å
AuthorsSartmatova, D. / Nash, T. / Schormann, N. / Nuth, M. / Ricciardi, R. / Banerjee, S. / Chattopadhyay, D.
Citation
Journal: To be Published
Title: Crystal structure of Vaccinia virus uracil-DNA glycosylase mutant 3GD4
Authors: Sartmatova, D. / Nash, T. / Schormann, N. / Nuth, M. / Ricciardi, R. / Banerjee, S. / Chattopadhyay, D.
#1: Journal: Acta Crystallogr.,Sect.F / Year: 2013
Title: Crystallization and preliminary X-ray diffraction analysis of three recombinant mutants of Vaccinia virus uracil DNA glycosylase.
Authors: Sartmatova, D. / Nash, T. / Schormann, N. / Nuth, M. / Ricciardi, R. / Banerjee, S. / Chattopadhyay, D.
History
DepositionMay 9, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 13, 2015Provider: repository / Type: Initial release
Revision 1.1Jun 29, 2016Group: Source and taxonomy
Revision 1.2Jul 17, 2019Group: Data collection / Refinement description / Category: software
Item: _software.contact_author / _software.contact_author_email ..._software.contact_author / _software.contact_author_email / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3Sep 20, 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 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _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: Uracil-DNA glycosylase
C: Uracil-DNA glycosylase
D: Uracil-DNA glycosylase
B: Uracil-DNA glycosylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)101,86417
Polymers100,8884
Non-polymers97713
Water4,252236
1
A: Uracil-DNA glycosylase
B: Uracil-DNA glycosylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,10411
Polymers50,4442
Non-polymers6619
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3100 Å2
ΔGint-52 kcal/mol
Surface area19870 Å2
MethodPISA
2
C: Uracil-DNA glycosylase
D: Uracil-DNA glycosylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)50,7606
Polymers50,4442
Non-polymers3164
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2730 Å2
ΔGint-38 kcal/mol
Surface area19750 Å2
MethodPISA
Unit cell
Length a, b, c (Å)93.378, 93.378, 285.182
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number152
Space group name H-MP3121

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Components

#1: Protein
Uracil-DNA glycosylase / UDG


Mass: 25221.875 Da / Num. of mol.: 4 / Mutation: D17N, E171G, S172G, P173G
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vaccinia virus / Strain: Western Reserve, D4R, VACWR109 / Gene: ACAM3000_MVA_101, D4, MVA101R, UNG / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta(DE3)pLysS
References: UniProt: Q91UM2, UniProt: P04303*PLUS, uracil-DNA glycosylase
#2: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO4
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H6O2
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 236 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.56 Å3/Da / Density % sol: 65.43 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 5.6
Details: 2 M lithium sulfate, 50 mM MES, 5 mM magnesium chloride, 5% ethylene glycol, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9792 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 23, 2012 / Details: Mirrors
RadiationMonochromator: Cryo-cooled double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 2.259→47.53 Å / Num. all: 68116 / Num. obs: 68116 / % possible obs: 99.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5 % / Biso Wilson estimate: 59.5 Å2 / Rmerge(I) obs: 0.044 / Rsym value: 0.044 / Net I/σ(I): 20.2
Reflection shellResolution: 2.259→2.38 Å / Redundancy: 5.2 % / Rmerge(I) obs: 0.508 / Mean I/σ(I) obs: 2.2 / Num. unique all: 9832 / Rsym value: 0.508 / % possible all: 99.7

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Processing

Software
NameVersionClassificationNB
PHENIX1.8.4_1496refinement
PDB_EXTRACT3.14data extraction
RAPDdata collection
XDSdata reduction
SCALAdata scaling
PHASERphasing
REFMACrefinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4DOF, CHAIN A

4dof


Resolution: 2.259→46.61 Å / SU ML: 0.34 / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Phase error: 25.45 / Stereochemistry target values: MAXIMUM LIKELIHOOD
RfactorNum. reflection% reflectionSelection details
Rfree0.2288 3452 5.07 %RANDOM
Rwork0.1847 ---
all0.1869 68031 --
obs0.1869 68031 99.08 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 161.76 Å2 / Biso mean: 68.3688 Å2 / Biso min: 40.54 Å2
Baniso -1Baniso -2Baniso -3
1--0 Å2-0 Å20 Å2
2--0 Å20 Å2
3---0 Å2
Refinement stepCycle: LAST / Resolution: 2.259→46.61 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6983 0 57 236 7276
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONf_bond_refined_d0.003
X-RAY DIFFRACTIONf_angle_refined_deg0.791
X-RAY DIFFRACTIONf_chiral_restr0.031
X-RAY DIFFRACTIONf_gen_planes_refined0.003
X-RAY DIFFRACTIONf_dihedral_angle_1_deg11.311
LS refinement shellResolution: 2.259→2.29 Å
RfactorNum. reflection% reflection
Rfree0.377 127 -
Rwork0.3294 --
obs-2643 99 %
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)
14.3287-4.099-4.58379.58485.00284.6633-0.2325-0.90820.1613-0.4281-0.0526-1.3584-0.29282.05010.46650.62640.0117-0.07340.87710.18720.761358.1135-15.631227.8577
25.12370.2932-4.82242.1769-0.57464.018-0.2751-0.31010.0667-0.0337-0.0543-0.04040.21731.11610.37510.5369-0.0186-0.03170.94420.09250.619454.0406-15.836127.6621
39.25011.2232-6.36429.19941.98125.25070.1180.37360.6492-0.07470.2592-0.5828-0.71220.6196-0.4150.657-0.1844-0.10020.80860.04690.616753.9615-7.31423.8523
44.51955.6007-5.11088.8226-5.91796.07421.1495-0.81350.64481.0544-0.62790.2855-1.61570.9233-0.510.8116-0.2244-0.03370.9154-0.0820.618146.5686-7.579735.075
59.7145-5.7712-5.42924.66224.1684.5594-0.0275-0.2126-0.18030.476-0.11950.07810.180.4050.1360.6493-0.1075-0.10040.75810.07320.501441.9545-19.65236.2046
66.23441.5746-1.56872.1094-0.29591.9081-0.0358-0.4619-0.6150.1364-0.64660.14350.8921.10170.54930.5135-0.0341-0.05880.72340.08470.447450.1539-19.43621.4055
73.527-2.67010.77645.66751.31053.23680.28190.18940.3196-0.0659-0.1715-0.3867-0.59030.456-0.04730.4414-0.105-0.03470.62840.01820.458241.0709-18.854516.9955
80.87370.43430.13496.24294.41427.10910.0847-0.345-0.23570.6992-0.18320.09910.1586-0.14620.08960.4916-0.0528-0.00310.6180.04380.445234.6138-29.631721.1339
98.95184.77042.8717.12870.96974.51470.0046-0.5143-0.3120.4482-0.19520.21770.109-0.03240.27760.45740.05070.05480.712-0.08430.5534.6574-35.66910.2719
100.47991.5281-0.17353.19372.0921.61040.0935-0.1897-0.0415-0.07710.2002-0.2336-0.28650.5147-0.2040.5217-0.0164-0.02880.76360.04020.501241.0632-19.800920.5484
114.85344.3018-6.77244.1101-6.04648.99310.3019-0.43330.80580.302-0.23070.7469-0.66860.09190.02210.5934-0.0857-0.02990.632-0.01490.567237.0124-11.227830.3013
125.7084.43531.83254.68221.60076.3353-0.0877-0.32320.2226-0.2684-0.2966-0.0393-0.04110.41360.40380.3304-0.0565-0.03750.65010.05320.472143.7474-11.254413.3739
132.4592.4089-4.19017.4806-1.47678.88620.011-0.41360.2843-0.0166-0.03390.7338-0.7847-0.38280.02560.5566-0.00980.05150.8773-0.05720.617229.5418-11.338617.2308
145.1244-4.35614.58214.1701-4.01184.5579-0.55020.1715-0.16261.7431-0.7728-1.334-1.00470.17781.11810.6804-0.0385-0.08550.77330.09330.62438.8388-5.37726.943
155.12814.8917-1.60525.4222-3.15447.83820.82860.09510.18220.5828-0.67540.6106-0.05940.3097-0.14190.48130.0616-0.02840.7064-0.07990.608228.6354-17.617313.7811
160.7432-0.7259-1.35670.78181.4152.529-0.63290.4171.78910.76041.18090.7870.9462-0.5297-0.82720.6475-0.0793-0.14190.92770.12471.396420.0924-23.113114.7482
175.2619-3.78873.47313.2062-1.654610.01410.2803-0.4129-0.25750.33750.59481.02310.1491-1.8335-0.46920.5429-0.1843-0.04780.87610.02080.745825.3672-24.57087.8967
187.51262.2773-5.13038.6639-5.6745.73720.5695-1.12290.2414-0.2-0.25580.41040.7481.0122-0.21910.52390.0191-0.1260.6448-0.0460.393734.8661-20.28173.0792
192.4989-2.39452.17982.3186-1.99292.30121.17050.1892-0.3136-1.2164-0.5331-1.79751.05711.1113-0.60390.6864-0.07190.10010.7766-0.08040.647242.2992-15.5606-2.4397
201.8481-0.5064-2.817.2454-5.50587.08450.03740.00770.1994-0.9753-0.21330.03480.51810.1170.08180.52110.0481-0.05130.7469-0.04420.51641.7989-29.39037.3448
214.4781-3.2251-2.93683.07662.22781.9939-0.73820.9432-0.88050.4915-0.6733-1.38840.82241.29581.20170.6695-0.0526-0.01490.92260.13610.909865.32212.508718.8042
225.1781-0.3494-0.33472.03620.58459.7049-0.1684-0.1819-0.10250.1881-0.2558-0.1463-0.32440.87430.34960.5311-0.00380.07580.52610.05530.514958.098512.832114.9752
236.94984.2325.32886.63065.43895.1842-0.1765-0.5981-1.380.87050.3591-0.68660.1416-0.2784-0.27770.59790.1037-0.01170.51210.15560.495955.88615.859220.3109
244.07462.14445.14547.50123.25876.53650.19850.9296-0.84010.2457-0.23910.63370.8493-0.72250.0990.5619-0.0190.10230.7608-0.06390.580347.63658.08859.1543
253.71614.1643.66294.70164.52244.1830.05620.37250.27-1.0595-0.28010.224-0.191-0.90290.23410.63940.1780.10250.81690.08650.539545.728120.9077.1983
268.7266-3.56796.25045.2047-3.30238.86460.0982-0.00670.4457-0.1846-0.3971-0.4492-0.85010.07050.21940.4987-0.02510.09890.5684-0.00040.540455.35519.128419.8554
279.34980.7374.34734.2649-0.08194.99380.335-0.116-0.27320.0641-0.0383-0.0870.44530.2083-0.3520.45890.020.10130.6704-0.04150.446347.835820.624627.8366
281.56430.1291.53758.29333.84583.4802-0.0713-0.04350.6387-0.0090.11980.2624-0.6362-0.3682-0.02870.60350.03640.05290.63040.02770.679145.072632.960823.3306
292.62221.6675-0.89554.0422-3.65943.922-0.1713-0.0220.6870.2005-0.2374-0.0024-0.9321-0.42860.41410.8794-0.0155-0.01130.8032-0.13870.642146.699139.478136.5206
300.84471.39460.03676.51753.71734.32310.36470.1810.19360.31720.0456-0.5287-0.05620.6764-0.38290.4255-0.03410.03140.6818-0.05890.560650.452224.618128.7116
315.3318-0.26574.96977.5829-5.18887.6404-0.0466-0.44310.26720.0823-0.00420.1332-0.3127-0.5360.03630.49590.13090.03930.6865-0.03960.509139.383719.147413.0266
325.42670.00333.97987.43461.38263.77920.3127-0.0622-0.37160.2265-0.42130.6841.0218-0.2610.03850.435-0.0730.02780.6610.03360.585546.06789.726422.0848
337.9644-2.4048-3.02777.67461.00774.24740.1234-0.46570.14690.367-0.4417-0.38480.1242-0.05560.27690.5961-0.03580.020.77660.05380.527745.431615.887933.1865
343.0576-5.36592.91119.9227-5.26262.91851.27630.3715-0.2674-0.7337-0.58611.40210.5976-0.2243-0.81390.59860.04110.00850.9132-0.02040.821833.472115.951727.8205
359.60246.94431.7127.37864.58064.93660.47830.4463-0.19861.11961.0317-0.7002-0.08522.02-1.35440.6482-0.0483-0.03060.8841-0.01280.639342.19.074938.3149
361.7891-0.16183.28949.4789-2.11996.40030.12320.01740.4299-0.07260.30040.2914-0.6801-0.2951-0.43360.51760.06440.10640.8899-0.05870.546935.961922.954332.0843
371.6903-1.6525-3.44321.68153.50957.1956-0.54361.3204-0.6117-0.7087-0.39281.0862-0.0071-2.58690.83791.20140.0237-0.39991.4965-0.10931.09830.043431.948528.9532
388.2206-1.4079-3.92499.5422-2.61913.31440.54970.38910.32930.5567-0.43341.5973-1.6752-0.7554-0.1820.87330.06740.16290.9335-0.180.839936.814829.129438.0456
395.5478-5.1354-0.34284.89650.17027.5413-0.0763-0.73481.23121.9249-0.9043-0.8812-1.29160.16770.7050.6424-0.15740.01760.9964-0.15490.579546.239721.128844.5063
400.7428-0.1857-1.10984.3016-4.39997.75930.2002-0.42560.1208-0.0748-0.3555-0.4328-0.11280.87980.15160.5156-0.1141-0.02380.8348-0.06720.589951.738327.335439.4728
417.97530.84292.98112.6755-3.64137.32430.475-0.69310.8010.9243-0.67630.6173-2.7112-1.57680.32020.92670.09940.19551.5459-0.2271.10088.4717.146247.1574
427.91445.84282.28664.53672.52832.1470.28520.1254-0.51320.1697-0.93871.80890.3823-0.9030.67930.5966-0.18810.04181.084-0.10270.936712.5133-3.419843.5498
434.9817-3.6991-1.28373.32231.24531.88930.01980.5988-0.4052-0.9552-0.38971.4266-0.2034-0.25880.38110.5932-0.0871-0.1210.9966-0.10540.785217.20861.496237.4217
447.52031.03944.30935.36145.84828.0652-0.28990.1984-0.3971-0.036-0.24620.45160.4275-0.22860.52130.6863-0.24270.04260.7093-0.02180.871823.1159-14.513841.6245
452.2074-3.21631.61979.2011-1.53231.69520.09410.0893-0.34410.9771-0.23610.92120.1138-0.66030.11420.5938-0.18990.10790.87190.0120.686919.6936-2.460250.2927
466.50234.2003-3.76835.18760.15264.8059-0.80970.28831.4518-0.38751.10791.7204-0.79020.2763-0.60490.67120.04210.01780.9315-0.13230.873319.61514.737647.0819
471.22962.0315-0.06246.5596-2.14091.2032-0.1372-0.0417-0.15280.27860.14960.13160.0582-0.01890.09390.5781-0.03690.04490.75970.02210.496231.20273.680750.3199
486.7308-2.4686-3.26415.68961.85818.4599-0.3061-0.6186-0.29520.09880.16840.91890.89070.02790.10780.6993-0.08920.12410.8245-0.07440.629827.5223-2.933556.2172
492.0622-1.2711-0.20678.43462.27119.39760.0561-0.9281-1.05321.61450.07870.32320.3779-0.2899-0.15321.0455-0.0440.090.7109-0.02750.658431.0877-1.259863.4529
509.59680.6913-1.67893.03963.49114.7095-0.336-0.583-0.1110.92220.1621-0.86230.19060.90760.1950.8177-0.0504-0.04660.7508-0.00820.516837.1276.286761.8845
513.68383.4704-2.38483.8114-0.4779.71760.0367-1.3128-0.52161.9511-0.1102-0.6558-0.13960.9862-0.11240.99880.0538-0.02910.7918-0.0730.651735.837512.570868.3487
523.27711.43471.75585.72970.21410.8607-0.1314-0.3699-0.11660.5671-0.10620.5350.084-0.61930.21880.4488-0.06380.05930.6395-0.03160.447227.2935.901152.4004
539.58710.07395.75039.9306-2.35984.1141-0.1894-0.11350.1790.46810.0097-0.25060.27120.60090.08690.87610.0035-0.02330.7626-0.02520.59132.9978-11.32948.1345
544.2418-2.6929-0.29662.8603-1.34872.1496-0.11730.3431-0.0307-0.6678-0.22960.55470.3051-0.43180.34990.6123-0.1086-0.00790.7374-0.07120.563426.86660.455638.3512
558.7915-6.22951.73868.0808-1.40792.31980.36310.2109-0.2988-0.4637-0.1842-0.10240.1230.3796-0.19130.512-0.12260.03060.7208-0.09440.597335.52737.421744.5421
562.92980.372-1.69241.574-2.32973.98580.47220.47290.76-0.66610.36540.9565-1.33330.1634-0.84110.9174-0.16980.07720.9703-0.03220.860733.93298.870735.3482
578.1322-0.56873.15452.5919-1.11929.64-0.0942-0.42920.57220.0058-0.0837-1.50640.27271.14690.06580.5108-0.0192-0.0140.7119-0.13940.713139.7818.951647.7307
585.87152.75212.2276.12176.99678.139-0.57151.7578-0.65880.335-1.73920.0562-2.52860.71431.94471.45250.1244-0.17331.2311-0.00931.281146.76891.15257.2369
598.2068-0.84435.596710.0645-4.79257.43240.13360.06140.2451-0.0849-0.1138-0.7792-0.48150.6536-0.03510.5785-0.140.08870.7618-0.16930.569239.198617.645352.1405
602.577-2.53141.62368.9727-3.70224.43620.0988-0.2270.2661.157-0.16590.5228-0.3354-0.03050.02950.7242-0.0850.1620.665-0.02720.60228.79316.17960.4979
610.13840.6278-1.06991.7075-3.17196.0516-0.4483-1.90221.0639-0.03080.18280.3972-0.029-1.67540.96780.79610.5838-0.05141.3706-0.35831.15719.710112.03484.0995
621.9255-2.5832-3.38144.25574.9776.19690.4280.22690.8951-0.42640.30580.0724-1.12220.035-0.18720.96430.68110.21871.54040.06061.405817.363722.1683.8059
632.25873.61891.57067.47712.5061.0634-0.2827-0.34050.60850.409-0.1070.7464-0.2017-0.44310.36170.6830.3438-0.09231.3027-0.2341.16711.53618.38972.0801
648.04165.1687-0.48953.9088-0.57743.75150.2477-0.9160.91530.8851-0.41081.8824-0.4724-1.36450.17230.61380.2508-0.0181.3129-0.25980.84918.02149.9969.7058
650.67180.12370.43150.7786-0.60290.79830.8249-0.31441.9621-1.1534-1.5314-1.9241-1.355-0.88180.49430.96410.39390.03370.8838-0.1531.022527.283222.5326.345
668.85882.93912.56917.7781-0.1895.53870.273-0.24640.8657-0.5873-0.46121.0491-1.9897-1.40270.11310.83040.6564-0.06171.019-0.1210.772825.261819.6613-3.2961
672.6848-0.91190.12054.3555-0.48941.98250.1938-0.32310.1881-0.5788-0.62680.9151-0.3076-0.79350.40390.47390.2083-0.11980.901-0.18430.639521.32961.3192-2.4409
687.38554.73-1.54765.69612.10133.0299-0.6455-0.12810.3252-1.1207-0.01350.836-0.5530.00680.6420.75750.278-0.2120.80780.01770.631828.377610.517-10.6387
695.01651.4601-0.31617.48880.23124.3721-0.31610.38870.5607-1.4338-0.24090.3758-1.27630.23330.51010.94310.03-0.20860.750.04290.582532.3022.4424-17.8547
704.0808-2.9143-2.01544.133-1.80547.857-0.19290.54570.0481-1.8495-0.3648-0.6140.02551.09310.38821.06330.062-0.06470.7721-0.03450.645430.0553-8.3214-22.6745
714.48332.5507-1.84314.06551.2112.4172-0.00420.39160.0866-0.9127-0.27820.8946-0.2098-0.88370.27580.53160.2282-0.21240.8214-0.0920.57622.8156-0.7937-11.1638
722.98561.06640.59834.7403-3.47339.70130.1819-0.29140.1661-0.3294-0.21160.7915-1.276-0.42110.04050.65650.2464-0.02720.7202-0.14430.592331.138312.8341-1.2001
734.30120.7155-4.27912.2791-0.2584.31930.61980.88390.1853-0.293-0.7207-0.0906-1.1288-1.624-0.19550.69030.0633-0.090.7501-0.17970.808936.399615.7201-1.2696
749.49637.5431-2.70967.2154-1.22862.25710.0794-0.21750.0520.6682-0.10660.1702-0.4715-0.79740.080.44670.144-0.06920.8014-0.13870.517228.565610.70457.9442
752.00640.36062.44256.83352.91693.86220.0195-0.46330.0981-0.0062-0.27950.45180.1308-0.56830.230.34460.0996-0.02610.7272-0.04360.464428.8673-2.63042.0079
769.8275-3.061-6.36527.6701-0.60675.177-0.3746-0.4223-1.70050.1385-0.53750.69420.56250.17390.8440.5318-0.04480.03010.70050.00790.776834.7378-0.06237.482
776.00784.99120.23887.0001-1.63314.92620.3533-0.0739-0.01570.0045-0.34560.0152-0.19560.2071-0.12320.46430.15690.05180.5740.00340.549836.7245-3.286-4.2021
785.37934.1112-3.77144.1935-2.71762.80861.6598-0.10021.4707-1.3316-1.3145-0.1155-0.58071.289-0.2980.75810.18960.1030.818-0.00641.272942.8862-4.4702-12.3337
792.18872.3862-4.24533.1801-5.46799.9979-0.7872-0.4507-0.8123-1.39750.0482-1.2530.7839-0.23020.73960.53550.0738-0.0230.65280.02540.753132.9526-12.2603-8.6841
802.03110.1490.57048.3251-2.8383.5660.19630.1942-0.1418-1.11660.33450.97840.6754-0.6215-0.56240.54660.1028-0.19070.7118-0.08580.571723.7346-11.8546-9.9909
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 0:7)A0 - 7
2X-RAY DIFFRACTION2(chain A and resid 8:19)A8 - 19
3X-RAY DIFFRACTION3(chain A and resid 20:25)A20 - 25
4X-RAY DIFFRACTION4(chain A and resid 26:36)A26 - 36
5X-RAY DIFFRACTION5(chain A and resid 37:49)A37 - 49
6X-RAY DIFFRACTION6(chain A and resid 50:57)A50 - 57
7X-RAY DIFFRACTION7(chain A and resid 58:71)A58 - 71
8X-RAY DIFFRACTION8(chain A and resid 72:96)A72 - 96
9X-RAY DIFFRACTION9(chain A and resid 97:109)A97 - 109
10X-RAY DIFFRACTION10(chain A and resid 110:126)A110 - 126
11X-RAY DIFFRACTION11(chain A and resid 127:143)A127 - 143
12X-RAY DIFFRACTION12(chain A and resid 144:156)A144 - 156
13X-RAY DIFFRACTION13(chain A and resid 157:167)A157 - 167
14X-RAY DIFFRACTION14(chain A and resid 168:175)A168 - 175
15X-RAY DIFFRACTION15(chain A and resid 176:183)A176 - 183
16X-RAY DIFFRACTION16(chain A and resid 184:188)A184 - 188
17X-RAY DIFFRACTION17(chain A and resid 189:193)A189 - 193
18X-RAY DIFFRACTION18(chain A and resid 194:201)A194 - 201
19X-RAY DIFFRACTION19(chain A and resid 202:206)A202 - 206
20X-RAY DIFFRACTION20(chain A and resid 207:218)A207 - 218
21X-RAY DIFFRACTION21(chain C and resid 0:4)C0 - 4
22X-RAY DIFFRACTION22(chain C and resid 5:19)C5 - 19
23X-RAY DIFFRACTION23(chain C and resid 20:26)C20 - 26
24X-RAY DIFFRACTION24(chain C and resid 27:36)C27 - 36
25X-RAY DIFFRACTION25(chain C and resid 37:46)C37 - 46
26X-RAY DIFFRACTION26(chain C and resid 47:57)C47 - 57
27X-RAY DIFFRACTION27(chain C and resid 58:71)C58 - 71
28X-RAY DIFFRACTION28(chain C and resid 72:95)C72 - 95
29X-RAY DIFFRACTION29(chain C and resid 96:106)C96 - 106
30X-RAY DIFFRACTION30(chain C and resid 107:121)C107 - 121
31X-RAY DIFFRACTION31(chain C and resid 122:136)C122 - 136
32X-RAY DIFFRACTION32(chain C and resid 137:148)C137 - 148
33X-RAY DIFFRACTION33(chain C and resid 149:159)C149 - 159
34X-RAY DIFFRACTION34(chain C and resid 160:167)C160 - 167
35X-RAY DIFFRACTION35(chain C and resid 168:175)C168 - 175
36X-RAY DIFFRACTION36(chain C and resid 176:182)C176 - 182
37X-RAY DIFFRACTION37(chain C and resid 183:187)C183 - 187
38X-RAY DIFFRACTION38(chain C and resid 188:197)C188 - 197
39X-RAY DIFFRACTION39(chain C and resid 198:203)C198 - 203
40X-RAY DIFFRACTION40(chain C and resid 204:218)C204 - 218
41X-RAY DIFFRACTION41(chain D and resid -1:3)D-1 - 3
42X-RAY DIFFRACTION42(chain D and resid 4:17)D4 - 17
43X-RAY DIFFRACTION43(chain D and resid 18:30)D18 - 30
44X-RAY DIFFRACTION44(chain D and resid 31:42)D31 - 42
45X-RAY DIFFRACTION45(chain D and resid 43:55)D43 - 55
46X-RAY DIFFRACTION46(chain D and resid 56:60)D56 - 60
47X-RAY DIFFRACTION47(chain D and resid 61:71)D61 - 71
48X-RAY DIFFRACTION48(chain D and resid 72:79)D72 - 79
49X-RAY DIFFRACTION49(chain D and resid 80:87)D80 - 87
50X-RAY DIFFRACTION50(chain D and resid 88:96)D88 - 96
51X-RAY DIFFRACTION51(chain D and resid 97:106)D97 - 106
52X-RAY DIFFRACTION52(chain D and resid 107:124)D107 - 124
53X-RAY DIFFRACTION53(chain D and resid 125:133)D125 - 133
54X-RAY DIFFRACTION54(chain D and resid 134:149)D134 - 149
55X-RAY DIFFRACTION55(chain D and resid 150:165)D150 - 165
56X-RAY DIFFRACTION56(chain D and resid 166:173)D166 - 173
57X-RAY DIFFRACTION57(chain D and resid 174:182)D174 - 182
58X-RAY DIFFRACTION58(chain D and resid 183:187)D183 - 187
59X-RAY DIFFRACTION59(chain D and resid 188:206)D188 - 206
60X-RAY DIFFRACTION60(chain D and resid 207:218)D207 - 218
61X-RAY DIFFRACTION61(chain B and resid 1:6)B1 - 6
62X-RAY DIFFRACTION62(chain B and resid 7:11)B7 - 11
63X-RAY DIFFRACTION63(chain B and resid 12:17)B12 - 17
64X-RAY DIFFRACTION64(chain B and resid 18:32)B18 - 32
65X-RAY DIFFRACTION65(chain B and resid 33:38)B33 - 38
66X-RAY DIFFRACTION66(chain B and resid 39:49)B39 - 49
67X-RAY DIFFRACTION67(chain B and resid 50:68)B50 - 68
68X-RAY DIFFRACTION68(chain B and resid 69:81)B69 - 81
69X-RAY DIFFRACTION69(chain B and resid 82:96)B82 - 96
70X-RAY DIFFRACTION70(chain B and resid 97:105)B97 - 105
71X-RAY DIFFRACTION71(chain B and resid 106:119)B106 - 119
72X-RAY DIFFRACTION72(chain B and resid 120:128)B120 - 128
73X-RAY DIFFRACTION73(chain B and resid 129:133)B129 - 133
74X-RAY DIFFRACTION74(chain B and resid 134:144)B134 - 144
75X-RAY DIFFRACTION75(chain B and resid 145:162)B145 - 162
76X-RAY DIFFRACTION76(chain B and resid 163:171)B163 - 171
77X-RAY DIFFRACTION77(chain B and resid 172:185)B172 - 185
78X-RAY DIFFRACTION78(chain B and resid 186:192)B186 - 192
79X-RAY DIFFRACTION79(chain B and resid 193:199)B193 - 199
80X-RAY DIFFRACTION80(chain B and resid 200:218)B200 - 218

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