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- PDB-8vk8: Structure of UbV.d2.1 in complex with Ube2d2 -

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Basic information

Entry
Database: PDB / ID: 8vk8
TitleStructure of UbV.d2.1 in complex with Ube2d2
Components
  • Ubiquitin variant D2.1
  • Ubiquitin-conjugating enzyme E2 D2
KeywordsTRANSFERASE / Ubiquitin conjugating enzyme / Ubiquitin variant / E2 enzyme / inhibitor
Function / homology
Function and homology information


(E3-independent) E2 ubiquitin-conjugating enzyme / E2 ubiquitin-conjugating enzyme / ubiquitin conjugating enzyme activity / protein K48-linked ubiquitination / protein autoubiquitination / Synthesis of active ubiquitin: roles of E1 and E2 enzymes / TICAM1, RIP1-mediated IKK complex recruitment / IKK complex recruitment mediated by RIP1 / PINK1-PRKN Mediated Mitophagy / Negative regulators of DDX58/IFIH1 signaling ...(E3-independent) E2 ubiquitin-conjugating enzyme / E2 ubiquitin-conjugating enzyme / ubiquitin conjugating enzyme activity / protein K48-linked ubiquitination / protein autoubiquitination / Synthesis of active ubiquitin: roles of E1 and E2 enzymes / TICAM1, RIP1-mediated IKK complex recruitment / IKK complex recruitment mediated by RIP1 / PINK1-PRKN Mediated Mitophagy / Negative regulators of DDX58/IFIH1 signaling / Peroxisomal protein import / Regulation of TNFR1 signaling / Inactivation of CSF3 (G-CSF) signaling / protein modification process / Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha / CLEC7A (Dectin-1) signaling / FCERI mediated NF-kB activation / protein polyubiquitination / ubiquitin-protein transferase activity / ubiquitin protein ligase activity / Antigen processing: Ubiquitination & Proteasome degradation / Downstream TCR signaling / E3 ubiquitin ligases ubiquitinate target proteins / Neddylation / ubiquitin-dependent protein catabolic process / protein ubiquitination / protein-containing complex / extracellular exosome / nucleoplasm / ATP binding / nucleus / cytosol
Similarity search - Function
Ubiquitin-conjugating enzyme, active site / Ubiquitin-conjugating (UBC) active site signature. / Ubiquitin-conjugating enzyme E2 / Ubiquitin-conjugating enzyme / Ubiquitin-conjugating (UBC) core domain profile. / Ubiquitin-conjugating enzyme E2, catalytic domain homologues / Ubiquitin-conjugating enzyme/RWD-like
Similarity search - Domain/homology
Ubiquitin-conjugating enzyme E2 D2
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.99 Å
AuthorsMiddleton, A.J.
Funding support New Zealand, 1items
OrganizationGrant numberCountry
Health Research Council (HRC) New Zealand
CitationJournal: Febs J. / Year: 2024
Title: Structural and biophysical characterisation of ubiquitin variants that inhibit the ubiquitin conjugating enzyme Ube2d2.
Authors: McAlpine, J.M.R.B. / Zhu, J. / Pudjihartono, N. / Teyra, J. / Currie, M.J. / Tillett, Z.D. / Dobson, R.C.J. / Sidhu, S.S. / Day, C.L. / Middleton, A.J.
History
DepositionJan 8, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 25, 2024Provider: repository / Type: Initial release
Revision 1.1Nov 13, 2024Group: Database references / Structure summary / Category: citation / citation_author / pdbx_entry_details
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2Dec 18, 2024Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID / _citation_author.name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ubiquitin-conjugating enzyme E2 D2
B: Ubiquitin variant D2.1
C: Ubiquitin variant D2.1
D: Ubiquitin-conjugating enzyme E2 D2
E: Ubiquitin variant D2.1
F: Ubiquitin variant D2.1
G: Ubiquitin-conjugating enzyme E2 D2
H: Ubiquitin variant D2.1


Theoretical massNumber of molelcules
Total (without water)103,2288
Polymers103,2288
Non-polymers00
Water00
1
A: Ubiquitin-conjugating enzyme E2 D2
B: Ubiquitin variant D2.1
C: Ubiquitin variant D2.1


Theoretical massNumber of molelcules
Total (without water)37,8683
Polymers37,8683
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: Ubiquitin-conjugating enzyme E2 D2
E: Ubiquitin variant D2.1
F: Ubiquitin variant D2.1


Theoretical massNumber of molelcules
Total (without water)37,8683
Polymers37,8683
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
G: Ubiquitin-conjugating enzyme E2 D2
H: Ubiquitin variant D2.1


Theoretical massNumber of molelcules
Total (without water)27,4932
Polymers27,4932
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)129.774, 129.774, 123.106
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 Ubiquitin-conjugating enzyme E2 D2 / (E3-independent) E2 ubiquitin-conjugating enzyme D2 / E2 ubiquitin-conjugating enzyme D2 / ...(E3-independent) E2 ubiquitin-conjugating enzyme D2 / E2 ubiquitin-conjugating enzyme D2 / Ubiquitin carrier protein D2 / Ubiquitin-conjugating enzyme E2(17)KB 2 / Ubiquitin-conjugating enzyme E2-17 kDa 2 / Ubiquitin-protein ligase D2 / p53-regulated ubiquitin-conjugating enzyme 1


Mass: 17118.488 Da / Num. of mol.: 3 / Mutation: C21S, C107S, and C111S
Source method: isolated from a genetically manipulated source
Details: Includes N-terminal tag / Source: (gene. exp.) Homo sapiens (human) / Gene: UBE2D2, PUBC1, UBC4, UBC5B, UBCH4, UBCH5B / Production host: Escherichia coli (E. coli)
References: UniProt: P62837, E2 ubiquitin-conjugating enzyme, (E3-independent) E2 ubiquitin-conjugating enzyme
#2: Protein
Ubiquitin variant D2.1


Mass: 10374.607 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Details: Synthetic construct obtained using phage display. Includes N-terminal linker including FLAG tag.
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
Has protein modificationN

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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: 57.57 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 5.6
Details: 0.1 M Sodium citrate pH 5.6, 20% w/v PEG 4000, 20% v/v 2-Propanol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 2, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.99→44.66 Å / Num. obs: 24533 / % possible obs: 99.8 % / Redundancy: 13.5 % / CC1/2: 0.999 / Rmerge(I) obs: 0.181 / Rpim(I) all: 0.051 / Rrim(I) all: 0.188 / Χ2: 0.98 / Net I/σ(I): 14.4 / Num. measured all: 331807
Reflection shellResolution: 2.99→3.18 Å / % possible obs: 99 % / Redundancy: 13.7 % / Rmerge(I) obs: 1.699 / Num. measured all: 52886 / Num. unique obs: 3857 / CC1/2: 0.703 / Rpim(I) all: 0.475 / Rrim(I) all: 1.765 / Χ2: 0.99 / Net I/σ(I) obs: 1.8

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
Aimlessdata scaling
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.99→41.5 Å / SU ML: 0.47 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 35.18 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2954 1145 4.67 %
Rwork0.2469 --
obs0.2492 24497 99.83 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.99→41.5 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6499 0 0 0 6499
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002
X-RAY DIFFRACTIONf_angle_d0.553
X-RAY DIFFRACTIONf_dihedral_angle_d16.192515
X-RAY DIFFRACTIONf_chiral_restr0.0431017
X-RAY DIFFRACTIONf_plane_restr0.0041169
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.99-3.130.43041100.3932867X-RAY DIFFRACTION99
3.13-3.290.35751470.31762870X-RAY DIFFRACTION100
3.3-3.50.35951550.31342890X-RAY DIFFRACTION100
3.5-3.770.37511330.30742906X-RAY DIFFRACTION100
3.77-4.150.29461410.24182903X-RAY DIFFRACTION100
4.15-4.750.25551550.21552922X-RAY DIFFRACTION100
4.75-5.980.29271440.22972945X-RAY DIFFRACTION100
5.99-41.50.26341600.21433049X-RAY DIFFRACTION100
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)
15.61412.23420.33168.99776.00314.8385-0.74690.9469-1.3309-3.3504-0.33054.3388-0.4523-1.52271.05941.0462-0.1897-0.06070.9843-0.21940.930354.406-26.333-8.075
28.0006-0.11-1.2975.3986.69818.3570.42751.04581.5026-1.16971.0744-0.8718-2.542-1.5398-0.4140.4292-0.1187-0.14360.92720.3590.726949.897-16.459-0.493
35.35016.45311.92728.07232.26180.7016-0.3529-1.58431.4414-0.98853.48-0.7497-1.94922.447-2.96641.22080.16730.06291.8379-0.64342.379946.625-9.0126.498
46.1551-1.2725-4.21440.1740.55228.24310.1936-0.1035-0.11040.09550.13770.3186-0.774-0.5058-0.41420.7181-0.00940.08270.50180.15770.770149.058-18.82915.032
57.45112.15556.04752.01034.28662.055-0.02291.1019-0.43780.31750.7109-0.16660.77541.669-0.39870.4829-0.22680.14460.70120.04880.781451.456-27.1486.605
62.68520.60341.76.52335.57487.45570.66810.4707-0.07650.61520.9102-0.72652.0899-0.8202-1.04870.4369-0.1931-0.00070.66880.14320.564647.211-28.4046.695
79.66683.01111.2332.5825-1.5482.6222-0.244-0.697-1.90670.18651.24620.31661.2661-1.115-0.99360.6195-0.0035-0.02310.65360.09560.646943.072-30.5320.79
89.55630.58490.45436.96166.17086.99610.2318-1.5664-1.29110.51491.18420.65553.5689-2.2787-1.05240.8836-0.2215-0.20511.48370.31310.818438.486-29.3333.485
92.03911.4875-0.75883.3552-3.23747.5891-0.63531.73851.10640.34890.23330.2749-1.3119-3.6651-0.09090.63950.0030.04860.82660.39960.853338.933-21.15113.029
105.441-4.97822.96694.5419-2.77031.9538-0.88291.46781.2098-1.0485-1.38642.5392-0.3495-0.79121.84670.6898-0.1201-0.25091.1025-0.04321.313133.811-33.97120.193
116.10044.2361-0.29966.542-0.00061.2456-0.0325-1.53410.41.59470.60750.5596-0.8493-0.9905-0.44310.5104-0.02430.35671.09260.36110.793439.12-26.68331.154
123.2724-1.39270.08247.5054-1.37576.8180.75530.98150.3961-0.9080.02370.30130.9153-0.8513-0.5850.64-0.162-0.03280.63390.01770.508263.089-23.017-6.912
136.229-0.48261.03319.3778-1.46981.87170.00130.115-0.4136-0.56730.3018-0.1533-0.5010.1224-0.23320.6005-0.02530.12480.4230.12080.434864.894-17.305-4.54
148.12091.9823-0.05172.27671.47726.3480.34161.80211.2027-1.59970.249-0.3441-1.0396-0.518-0.54810.66110.01370.18750.45350.02950.629171.295-13.238-8.139
153.1963-2.0861-0.02719.3142-2.21868.7669-0.07240.1220.367-0.0838-0.0616-1.7567-0.61530.4448-0.04270.4976-0.07390.20810.4605-0.03150.597775.983-16.599-0.005
162.03993.43791.33222.06520.16056.9347-0.72670.4026-0.8569-1.43020.71360.14440.014-0.02140.10570.743-0.05140.11550.36780.02290.553769.177-26.815-1.624
176.6623-5.70262.73849.3911-8.56279.84710.2871-0.93972.47680.5352-0.2904-2.0702-4.41782.207-0.80650.8553-0.36280.40190.6493-0.39180.603172.463-8.8483.098
184.5858-1.5279-5.77642.76310.51277.94740.7682-0.12830.8411-1.3006-0.1876-0.7951-1.35090.4409-0.40081.1388-0.38680.03590.7024-0.03830.95166.412-11.614.381
192.9648-4.6575-5.12777.40318.10988.8913-1.4437-2.7427-0.35761.36262.6033-0.71230.04554.2973-0.34721.04510.6847-0.16232.34080.34991.06972.281-15.7525.638
207.1973-6.9141-2.70868.23910.29424.09320.353-2.30042.66162.2538-0.0344-1.2168-0.31290.9541-0.58481.1738-0.2633-0.07261.4779-0.6140.991864.899-5.47924.526
215.6-6.3424-4.8578.6345.96884.5081-1.5443-0.7509-0.91452.3128-0.04082.07281.75680.00241.09381.0171-0.07390.17761.10540.03420.527859.344-16.05922.833
225.5281-4.29760.22135.5411.32251.00910.0542-2.6091-2.16922.7176-0.53020.49862.36981.1506-0.60841.32180.0014-0.03091.5930.49370.960961.641-20.85926.864
234.85365.21231.92735.7560.93148.9262.2731-4.0335-2.03974.7450.0646-0.63672.33940.9962-1.74371.4875-0.2616-0.17921.99940.10570.926871.271-23.27925.11
248.73650.9116-0.47186.01822.37872.68570.0957-0.36910.52160.83391.0118-0.7826-0.56411.1868-1.13660.7768-0.15020.02620.68090.02760.542563.501-17.10318.414
253.4687-4.03814.29254.8985-5.15145.48111.0332-0.0578-0.6024-0.5859-0.3451-0.19530.91770.5853-0.3720.5936-0.21860.20681.183-0.46190.902141.748-59.7310.827
266.75913.1985-4.63272.0021-6.20469.89680.06333.106-0.5098-1.79893.17992.85222.30750.2086-2.11711.1174-0.3448-0.10151.6317-0.8462.433939.114-63.647-1.729
273.7444-0.0444-4.23597.9518-4.70417.70050.385-1.75350.85470.1293-0.379-0.9348-0.1710.3328-0.02530.6597-0.19230.11191.0496-0.51811.198247.004-52.8922.493
285.9679-1.82725.73762.1187-3.15486.87210.6812-0.209-0.1162-0.69970.2419-0.46980.16360.3262-0.68510.8336-0.27220.45110.8681-0.37571.183838.233-48.687-13.627
291.41410.19141.41290.57130.53411.75840.7579-1.87541.63770.49250.2211-0.4358-1.57631.8723-0.43530.5438-0.33320.21441.3326-0.49910.75739.328-48.1689.323
307.0077-3.0375-5.34598.3511-1.98836.6756-0.3255-0.17682.4346-0.12240.9026-1.8684-1.68322.30870.41771.2456-0.52770.48851.0384-0.26161.386640.869-39.785-8.415
315.28953.0146-1.7517.4089-2.30625.5361-0.6037-0.8081-0.21190.8489-0.22430.3885-0.22730.50190.2159-0.1367-1.76180.8178-0.6344-0.18551.414235.139-37.786-3.899
323.3666-2.2321-2.85561.5821.11248.43670.38430.00981.42440.87920.1904-0.1884-2.8489-0.31530.81141.0454-0.36810.35741.0389-0.73631.075828.7-43.9755.332
332.0484-0.98462.47626.2782-4.5019.0617-0.0895-0.05020.5709-0.27590.12490.1764-0.7811-0.76740.03910.7997-0.19060.34730.7401-0.28121.106329.45-41.706-7.986
344.93380.83693.56524.2675-2.59644.9203-0.77991.2804-1.607-2.12920.0285-0.77661.11220.68840.92511.4535-0.2170.62521.2055-0.41861.418441.673-39.435-17.87
359.1398-2.95665.05585.4815-1.86754.63410.0258-0.93-0.50170.20860.0187-0.0289-0.31320.307-0.15430.7379-0.28540.20731.485-0.70071.295153.058-61.26510.784
360.84210.00341.79252.4803-0.07634.0349-0.1689-1.57450.28071.08560.0855-0.38920.5493-0.82830.2410.7349-0.1249-0.05821.8174-0.7361.181959.767-63.60718.277
375.81692.4302-2.3252.4321-1.77971.3787-0.5647-3.20260.54850.93870.39740.15781.75622.6325-0.16420.4920.1049-0.30391.4164-0.46611.206961.668-71.74111.088
382.28750.11510.4741.6336-0.42360.3074-0.40630.5567-0.2005-0.0259-0.1048-0.99250.19461.2074-0.58220.1415-0.3540.15242.4357-1.19651.747964.675-61.4397.192
393.8580.5702-4.41496.14411.82756.09251.7-1.5511-0.65670.7529-0.6136-0.4451-1.33821.7089-0.53530.9766-0.1947-0.08591.4699-0.551.844868.598-56.23312.049
404.1174-0.73033.89999.8778-1.81113.8579-0.57560.6791-0.11021.10050.949-1.0961-1.52780.64021.48691.3724-0.6458-0.1082.198-1.97441.386964.017-52.8218.129
415.7782-3.1136-1.4326.8252-3.07893.25480.61651.5605-0.54090.7645-2.2558-1.2881-0.475-1.20280.67270.7881-0.2573-0.21361.4629-0.63271.59256.198-55.68211.688
426.32572.4096-3.59632.1306-4.08848.07211.4502-1.11061.6662-1.7141-1.36061.7083-0.6231.4899-0.34470.9550.0509-0.09121.2912-0.65511.081668.021-69.092.452
431.9899-6.75828.49486.9087-7.79598.93621.0601-3.0105-0.93931.01352.1784-0.0384-0.8150.6336-1.89561.0631-0.03090.38151.6512-0.54741.356754.21-57.877-6.371
446.50021.29451.23983.2832-1.88988.61480.668-0.46451.46641.99071.5123-2.54310.403-0.6069-1.51121.41130.6163-0.61761.9876-0.85172.016861.801-59.045-5.69
454.20885.28924.01686.6374.86547.8784-1.92681.25231.9807-1.45792.03650.9649-1.99880.57850.18271.4037-0.28160.55321.8012-0.11552.661769.627-47.257-7.002
468.89476.5845-4.59586.293-5.29276.2994-1.0848-0.33890.2809-0.0148-0.7974-2.19442.17250.80432.17211.8172-0.54790.13561.0534-0.01771.485964.081-48.443-15.134
473.39443.72272.93557.5751-0.96448.63710.68041.03060.31912.96670.59620.01220.6286-3.4274-1.46671.68330.10890.30191.6897-0.42960.873362.108-58.342-16.51
486.5723-2.82132.8137.6595-4.90813.67910.88921.39961.99880.6981-0.511-0.5721-3.0839-0.4609-0.44633.6099-0.39291.09971.71830.47441.593457.1-51.34-20.401
493.13812.00773.84348.65514.57245.328-0.691-0.98660.56540.09921.16941.1601-0.66422.2969-0.81121.0181-0.43240.09462.12180.03040.984853.1-45.683-8.558
500.02810.3177-0.50343.0913-4.81737.50830.18462.19282.2037-1.1332-1.9472-1.9653-0.01080.47730.15231.6639-0.94430.3523.74280.36441.67259.75-40.288-13.511
513.76972.78932.03097.55440.16641.4251-0.2441-1.00960.41150.0924-0.7665-1.82120.2628-0.24020.67660.8441-0.71910.47962.8547-0.01391.463863.152-41.221-6.126
523.93763.0925.6726.67934.78118.19281.86982.73731.96740.3844-0.1396-2.14230.27782.8686-1.2210.5685-0.02590.27051.9041-0.38872.039361.719-48.785-0.103
531.2378-0.73380.96989.6749-3.13931.55230.1526-0.3177-0.869-0.48180.21971.28840.95122.22410.76970.5330.22090.35841.4953-0.59931.975652.407-53.047-12.498
545.68911.96120.71492.55810.38891.6892-0.06150.32490.049-1.11250.16462.19810.0905-0.2922-0.02051.69491.6517-0.51611.21590.23171.011524.23-3.499-13.354
558.4399-2.3404-2.06475.0739-3.44288.7177-0.4831-1.3788-1.2289-0.6198-0.172-0.70191.9362.00821.20780.77440.08820.04821.11080.45430.987132.854-0.384-4.364
566.58475.04645.23078.77760.41546.7807-0.1722-1.1348-1.18670.7907-0.4583-1.62790.69940.91920.23331.0912-0.3313-0.05342.04740.0552.276639.163.8244.778
574.75073.88222.70594.96343.93823.2826-0.58121.73162.7938-1.7997-0.34421.4307-1.01730.06650.79540.83560.1495-0.14921.4220.33431.099724.3871.5383.284
582.95620.16173.43210.00950.19754.02451.7185-0.5162-1.2851-1.10450.0547-0.5129-1.5984-0.9199-0.93011.33820.44420.13661.3716-0.03261.216131.31916.65713.229
590.989-0.8509-0.75326.35140.910.71720.0747-1.1349-0.07670.22560.06-0.78420.0158-0.03730.04971.17150.0673-0.15391.53570.2150.669624.11412.1629.046
605.35746.7938-4.57741.9775-4.60344.9152-1.98850.98730.1925-1.65473.2722.2698-0.1166-2.0345-1.65691.58170.12960.13561.22030.18620.595223.9665.988-12.16
613.66992.28120.18658.04341.41353.55290.2753-2.0448-0.37270.6144-0.90760.2377-0.5066-0.87210.70020.57930.05660.02371.5974-0.12410.888219.89516.9225.939
626.2420.39832.08313.7681-1.09951.10460.6489-0.18660.2298-0.5739-0.5458-0.0059-0.4496-0.9139-0.10041.05320.28760.13321.0660.14890.644926.48116.304-2.13
639.90743.32915.18017.80754.52333.8136-0.8524-0.98282.5403-1.4751-0.13730.6939-1.83470.81110.36060.79870.03740.22641.9440.03730.515122.05629.9736.2
643.32561.8986-4.25175.0739-2.16965.57531.197-1.78610.4810.6786-1.9123-0.4296-3.6771-0.0130.80021.52960.0161-0.31942.10870.1030.896322.69729.65517.942
659.09360.273-4.49067.51673.08945.7836-0.9533-1.17410.31341.25021.62430.4234-1.3865-0.939-1.00811.3323-0.391-0.19642.41340.48910.867818.75917.9419.281
665.39072.0375-3.75284.36163.21988.55880.321-2.9880.8099-0.3764-0.8582-2.3371-2.2995-0.11210.45440.68280.1866-0.00141.29620.29231.637722.457-10.911-9.524
674.9094.01180.84398.5959-0.06414.34830.76360.67671.37970.1504-0.21390.44690.298-0.0979-0.28840.7278-0.136-0.15290.96510.15851.082529.962-10.4492.897
688.09343.16371.66344.64254.1054.96370.31242.2397-0.4640.20870.85321.01380.8970.9801-1.28381.13060.5868-0.0461.59650.42581.557721.868-16.046-10.495
692.0636-2.98461.90458.6217-5.13633.09452.64640.83530.16020.16811.53191.83821.1091-0.8906-3.52451.0865-0.0529-0.09441.34280.50391.982619.392-23.298-5.757
703.30461.9549-0.09374.2831-3.28525.30460.7447-0.5024-0.93410.8622-1.1225-1.0792-0.951-1.71020.28020.5779-0.0009-0.19981.15730.21510.86928.293-22.479-3.394
716.0352-2.80061.03111.36490.18567.22120.6883-0.457-1.97661.5409-1.8572-1.71-0.84540.5170.95580.8244-0.0556-0.2531.39480.18930.854531.647-22.9851.181
728.9594-6.6097-3.23114.85542.57713.3344-1.98170.7309-1.8212-0.43660.71642.22461.5253-1.2920.77320.9649-0.2496-0.15661.38280.17531.019224.498-20.8786.506
730.35781.22691.47424.11794.88377.29520.89730.87721.38270.38330.131-0.48181.1133-0.2736-0.51670.64020.0324-0.00141.41210.51971.6715.685-18.4734.498
748.50974.85952.61634.52892.96387.3526-0.7045-00.67140.1328-0.03242.7137-1.5335-0.59360.9780.71190.0743-0.35671.48460.20491.625312.585-17.379-2.938
750.0144-0.3151-0.07225.00261.19080.28320.3683-0.26350.48620.51650.352.05230.5374-0.7776-0.37710.52620.4229-0.02351.93720.27870.974520.189-9.251-1.914
76-0.0099-0.1811-0.18459.54579.80922.0061-0.5199-1.04240.19751.46751.0102-0.40051.3644-1.928-0.73290.60450.0013-0.08621.35950.63481.3829.199-20.6739.301
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID -3:4 )A-3 - 4
2X-RAY DIFFRACTION2( CHAIN A AND RESID 5:13 )A5 - 13
3X-RAY DIFFRACTION3( CHAIN A AND RESID 14:19 )A14 - 19
4X-RAY DIFFRACTION4( CHAIN A AND RESID 20:50 )A20 - 50
5X-RAY DIFFRACTION5( CHAIN A AND RESID 51:59 )A51 - 59
6X-RAY DIFFRACTION6( CHAIN A AND RESID 60:71 )A60 - 71
7X-RAY DIFFRACTION7( CHAIN A AND RESID 72:86 )A72 - 86
8X-RAY DIFFRACTION8( CHAIN A AND RESID 87:97 )A87 - 97
9X-RAY DIFFRACTION9( CHAIN A AND RESID 98:113 )A98 - 113
10X-RAY DIFFRACTION10( CHAIN A AND RESID 114:120 )A114 - 120
11X-RAY DIFFRACTION11( CHAIN A AND RESID 121:147 )A121 - 147
12X-RAY DIFFRACTION12( CHAIN B AND RESID -2:6 )B-2 - 6
13X-RAY DIFFRACTION13( CHAIN B AND RESID 7:21 )B7 - 21
14X-RAY DIFFRACTION14( CHAIN B AND RESID 22:35 )B22 - 35
15X-RAY DIFFRACTION15( CHAIN B AND RESID 36:55 )B36 - 55
16X-RAY DIFFRACTION16( CHAIN B AND RESID 56:66 )B56 - 66
17X-RAY DIFFRACTION17( CHAIN B AND RESID 67:74 )B67 - 74
18X-RAY DIFFRACTION18( CHAIN C AND RESID 1:18 )C1 - 18
19X-RAY DIFFRACTION19( CHAIN C AND RESID 19:26 )C19 - 26
20X-RAY DIFFRACTION20( CHAIN C AND RESID 27:39 )C27 - 39
21X-RAY DIFFRACTION21( CHAIN C AND RESID 40:47 )C40 - 47
22X-RAY DIFFRACTION22( CHAIN C AND RESID 48:52 )C48 - 52
23X-RAY DIFFRACTION23( CHAIN C AND RESID 54:58 )C54 - 58
24X-RAY DIFFRACTION24( CHAIN C AND RESID 59:72 )C59 - 72
25X-RAY DIFFRACTION25( CHAIN D AND RESID 1:11 )D1 - 11
26X-RAY DIFFRACTION26( CHAIN D AND RESID 12:19 )D12 - 19
27X-RAY DIFFRACTION27( CHAIN D AND RESID 20:35 )D20 - 35
28X-RAY DIFFRACTION28( CHAIN D AND RESID 36:51 )D36 - 51
29X-RAY DIFFRACTION29( CHAIN D AND RESID 52:68 )D52 - 68
30X-RAY DIFFRACTION30( CHAIN D AND RESID 69:74 )D69 - 74
31X-RAY DIFFRACTION31( CHAIN D AND RESID 75:85 )D75 - 85
32X-RAY DIFFRACTION32( CHAIN D AND RESID 86:92 )D86 - 92
33X-RAY DIFFRACTION33( CHAIN D AND RESID 93:136 )D93 - 136
34X-RAY DIFFRACTION34( CHAIN D AND RESID 137:147 )D137 - 147
35X-RAY DIFFRACTION35( CHAIN E AND RESID -1:12 )E-1 - 12
36X-RAY DIFFRACTION36( CHAIN E AND RESID 13:30 )E13 - 30
37X-RAY DIFFRACTION37( CHAIN E AND RESID 31:39 )E31 - 39
38X-RAY DIFFRACTION38( CHAIN E AND RESID 40:45 )E40 - 45
39X-RAY DIFFRACTION39( CHAIN E AND RESID 46:54 )E46 - 54
40X-RAY DIFFRACTION40( CHAIN E AND RESID 55:60 )E55 - 60
41X-RAY DIFFRACTION41( CHAIN E AND RESID 61:69 )E61 - 69
42X-RAY DIFFRACTION42( CHAIN E AND RESID 70:74 )E70 - 74
43X-RAY DIFFRACTION43( CHAIN F AND RESID 3:11 )F3 - 11
44X-RAY DIFFRACTION44( CHAIN F AND RESID 12:16 )F12 - 16
45X-RAY DIFFRACTION45( CHAIN F AND RESID 17:22 )F17 - 22
46X-RAY DIFFRACTION46( CHAIN F AND RESID 23:28 )F23 - 28
47X-RAY DIFFRACTION47( CHAIN F AND RESID 29:36 )F29 - 36
48X-RAY DIFFRACTION48( CHAIN F AND RESID 37:41 )F37 - 41
49X-RAY DIFFRACTION49( CHAIN F AND RESID 42:49 )F42 - 49
50X-RAY DIFFRACTION50( CHAIN F AND RESID 50:54 )F50 - 54
51X-RAY DIFFRACTION51( CHAIN F AND RESID 55:59 )F55 - 59
52X-RAY DIFFRACTION52( CHAIN F AND RESID 60:66 )F60 - 66
53X-RAY DIFFRACTION53( CHAIN F AND RESID 67:71 )F67 - 71
54X-RAY DIFFRACTION54( CHAIN G AND RESID -3:3 )G-3 - 3
55X-RAY DIFFRACTION55( CHAIN G AND RESID 4:13 )G4 - 13
56X-RAY DIFFRACTION56( CHAIN G AND RESID 14:19 )G14 - 19
57X-RAY DIFFRACTION57( CHAIN G AND RESID 20:35 )G20 - 35
58X-RAY DIFFRACTION58( CHAIN G AND RESID 36:43 )G36 - 43
59X-RAY DIFFRACTION59( CHAIN G AND RESID 44:56 )G44 - 56
60X-RAY DIFFRACTION60( CHAIN G AND RESID 57:63 )G57 - 63
61X-RAY DIFFRACTION61( CHAIN G AND RESID 64:77 )G64 - 77
62X-RAY DIFFRACTION62( CHAIN G AND RESID 78:108 )G78 - 108
63X-RAY DIFFRACTION63( CHAIN G AND RESID 109:129 )G109 - 129
64X-RAY DIFFRACTION64( CHAIN G AND RESID 130:140 )G130 - 140
65X-RAY DIFFRACTION65( CHAIN G AND RESID 141:146 )G141 - 146
66X-RAY DIFFRACTION66( CHAIN H AND RESID 0:4 )H0 - 4
67X-RAY DIFFRACTION67( CHAIN H AND RESID 5:14 )H5 - 14
68X-RAY DIFFRACTION68( CHAIN H AND RESID 15:19 )H15 - 19
69X-RAY DIFFRACTION69( CHAIN H AND RESID 20:25 )H20 - 25
70X-RAY DIFFRACTION70( CHAIN H AND RESID 26:32 )H26 - 32
71X-RAY DIFFRACTION71( CHAIN H AND RESID 33:39 )H33 - 39
72X-RAY DIFFRACTION72( CHAIN H AND RESID 40:44 )H40 - 44
73X-RAY DIFFRACTION73( CHAIN H AND RESID 45:53 )H45 - 53
74X-RAY DIFFRACTION74( CHAIN H AND RESID 54:61 )H54 - 61
75X-RAY DIFFRACTION75( CHAIN H AND RESID 62:68 )H62 - 68
76X-RAY DIFFRACTION76( CHAIN H AND RESID 69:73 )H69 - 73

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