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- PDB-7m2k: CDC34A-Ubiquitin-2ab inhibitor complex -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7m2k
TitleCDC34A-Ubiquitin-2ab inhibitor complex
Components
  • Ubiquitin
  • Ubiquitin-conjugating enzyme E2 R1
KeywordsTRANSFERASE / Ubiquitin / Ube2R1 / Ubiquitin conjugating enzyme / inhibitor
Function / homology
Function and homology information


positive regulation of inclusion body assembly / (E3-independent) E2 ubiquitin-conjugating enzyme / response to growth factor / negative regulation of cAMP-mediated signaling / hypothalamus gonadotrophin-releasing hormone neuron development / female meiosis I / positive regulation of protein monoubiquitination / mitochondrion transport along microtubule / fat pad development / E2 ubiquitin-conjugating enzyme ...positive regulation of inclusion body assembly / (E3-independent) E2 ubiquitin-conjugating enzyme / response to growth factor / negative regulation of cAMP-mediated signaling / hypothalamus gonadotrophin-releasing hormone neuron development / female meiosis I / positive regulation of protein monoubiquitination / mitochondrion transport along microtubule / fat pad development / E2 ubiquitin-conjugating enzyme / female gonad development / seminiferous tubule development / male meiosis I / positive regulation of intrinsic apoptotic signaling pathway by p53 class mediator / ubiquitin conjugating enzyme activity / DNA replication initiation / cellular response to interferon-beta / protein K48-linked ubiquitination / energy homeostasis / regulation of neuron apoptotic process / regulation of proteasomal protein catabolic process / Maturation of protein E / Maturation of protein E / ER Quality Control Compartment (ERQC) / Myoclonic epilepsy of Lafora / FLT3 signaling by CBL mutants / Prevention of phagosomal-lysosomal fusion / IRAK2 mediated activation of TAK1 complex / Alpha-protein kinase 1 signaling pathway / Glycogen synthesis / IRAK1 recruits IKK complex / IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation / Membrane binding and targetting of GAG proteins / Endosomal Sorting Complex Required For Transport (ESCRT) / IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation / PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1 / Negative regulation of FLT3 / Constitutive Signaling by NOTCH1 HD Domain Mutants / Regulation of FZD by ubiquitination / TICAM1,TRAF6-dependent induction of TAK1 complex / NOTCH2 Activation and Transmission of Signal to the Nucleus / TICAM1-dependent activation of IRF3/IRF7 / APC/C:Cdc20 mediated degradation of Cyclin B / p75NTR recruits signalling complexes / Downregulation of ERBB4 signaling / APC-Cdc20 mediated degradation of Nek2A / PINK1-PRKN Mediated Mitophagy / TRAF6-mediated induction of TAK1 complex within TLR4 complex / TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling / Pexophagy / Regulation of innate immune responses to cytosolic DNA / InlA-mediated entry of Listeria monocytogenes into host cells / VLDLR internalisation and degradation / Downregulation of ERBB2:ERBB3 signaling / NF-kB is activated and signals survival / NRIF signals cell death from the nucleus / Regulation of PTEN localization / Activated NOTCH1 Transmits Signal to the Nucleus / Regulation of BACH1 activity / Translesion synthesis by REV1 / Synthesis of active ubiquitin: roles of E1 and E2 enzymes / Translesion synthesis by POLK / MAP3K8 (TPL2)-dependent MAPK1/3 activation / TICAM1, RIP1-mediated IKK complex recruitment / Downregulation of TGF-beta receptor signaling / Activation of IRF3, IRF7 mediated by TBK1, IKKε (IKBKE) / Translesion synthesis by POLI / Gap-filling DNA repair synthesis and ligation in GG-NER / Josephin domain DUBs / neuron projection morphogenesis / Regulation of activated PAK-2p34 by proteasome mediated degradation / InlB-mediated entry of Listeria monocytogenes into host cell / IKK complex recruitment mediated by RIP1 / JNK (c-Jun kinases) phosphorylation and activation mediated by activated human TAK1 / TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition) / regulation of mitochondrial membrane potential / N-glycan trimming in the ER and Calnexin/Calreticulin cycle / Autodegradation of Cdh1 by Cdh1:APC/C / TNFR1-induced NF-kappa-B signaling pathway / APC/C:Cdc20 mediated degradation of Securin / positive regulation of protein ubiquitination / Asymmetric localization of PCP proteins / TCF dependent signaling in response to WNT / SCF-beta-TrCP mediated degradation of Emi1 / AUF1 (hnRNP D0) binds and destabilizes mRNA / NIK-->noncanonical NF-kB signaling / Ubiquitin-dependent degradation of Cyclin D / Regulation of NF-kappa B signaling / TNFR2 non-canonical NF-kB pathway / activated TAK1 mediates p38 MAPK activation / Assembly of the pre-replicative complex / Vpu mediated degradation of CD4 / NOTCH3 Activation and Transmission of Signal to the Nucleus / Negative regulators of DDX58/IFIH1 signaling / Deactivation of the beta-catenin transactivating complex / Degradation of DVL / Ubiquitin Mediated Degradation of Phosphorylated Cdc25A / Regulation of signaling by CBL / Dectin-1 mediated noncanonical NF-kB signaling / Cdc20:Phospho-APC/C mediated degradation of Cyclin A
Similarity search - Function
Ubiquitin-conjugating enzyme, active site / Ubiquitin-conjugating (UBC) active site signature. / Ubiquitin-conjugating enzyme E2, catalytic domain homologues / Ubiquitin-conjugating enzyme E2 / Ubiquitin-conjugating enzyme / Ubiquitin-conjugating (UBC) core domain profile. / Ubiquitin-conjugating enzyme/RWD-like / Ubiquitin domain signature. / Ubiquitin conserved site / Ubiquitin domain ...Ubiquitin-conjugating enzyme, active site / Ubiquitin-conjugating (UBC) active site signature. / Ubiquitin-conjugating enzyme E2, catalytic domain homologues / Ubiquitin-conjugating enzyme E2 / Ubiquitin-conjugating enzyme / Ubiquitin-conjugating (UBC) core domain profile. / Ubiquitin-conjugating enzyme/RWD-like / Ubiquitin domain signature. / Ubiquitin conserved site / Ubiquitin domain / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / Ubiquitin-like domain superfamily
Similarity search - Domain/homology
Chem-GZM / Polyubiquitin-B / Ubiquitin-conjugating enzyme E2 R1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.47 Å
AuthorsCeccarelli, D.F. / St-Cyr, D. / Tyers, M. / Sicheri, F.
Funding support Canada, 2items
OrganizationGrant numberCountry
Canadian Institutes of Health Research (CIHR)FDN-167277 Canada
Canadian Institutes of Health Research (CIHR)FDN-143277 Canada
CitationJournal: Sci Adv / Year: 2021
Title: Identification and optimization of molecular glue compounds that inhibit a noncovalent E2 enzyme-ubiquitin complex.
Authors: St-Cyr, D. / Ceccarelli, D.F. / Orlicky, S. / van der Sloot, A.M. / Tang, X. / Kelso, S. / Moore, S. / James, C. / Posternak, G. / Coulombe-Huntington, J. / Bertomeu, T. / Marinier, A. / Sicheri, F. / Tyers, M.
History
DepositionMar 16, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 3, 2021Provider: repository / Type: Initial release
Revision 1.1Nov 10, 2021Group: Database references / Category: citation / citation_author
Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ubiquitin-conjugating enzyme E2 R1
B: Ubiquitin
C: Ubiquitin-conjugating enzyme E2 R1
D: Ubiquitin
E: Ubiquitin-conjugating enzyme E2 R1
F: Ubiquitin
G: Ubiquitin-conjugating enzyme E2 R1
H: Ubiquitin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,42712
Polymers117,5738
Non-polymers1,8544
Water48627
1
A: Ubiquitin-conjugating enzyme E2 R1
B: Ubiquitin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,8573
Polymers29,3932
Non-polymers4631
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Ubiquitin-conjugating enzyme E2 R1
D: Ubiquitin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,8573
Polymers29,3932
Non-polymers4631
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: Ubiquitin-conjugating enzyme E2 R1
F: Ubiquitin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,8573
Polymers29,3932
Non-polymers4631
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
G: Ubiquitin-conjugating enzyme E2 R1
H: Ubiquitin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,8573
Polymers29,3932
Non-polymers4631
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)55.800, 72.000, 76.500
Angle α, β, γ (deg.)70.140, 79.120, 80.420
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
Ubiquitin-conjugating enzyme E2 R1 / (E3-independent) E2 ubiquitin-conjugating enzyme R1 / E2 ubiquitin-conjugating enzyme R1 / ...(E3-independent) E2 ubiquitin-conjugating enzyme R1 / E2 ubiquitin-conjugating enzyme R1 / Ubiquitin-conjugating enzyme E2-32 kDa complementing / Ubiquitin-conjugating enzyme E2-CDC34 / Ubiquitin-protein ligase R1


Mass: 20500.164 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CDC34, UBCH3, UBE2R1 / Plasmid: PROEX / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P49427, E2 ubiquitin-conjugating enzyme, (E3-independent) E2 ubiquitin-conjugating enzyme
#2: Protein
Ubiquitin


Mass: 8893.206 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: UBB / Plasmid: PETM30 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0CG47
#3: Chemical
ChemComp-GZM / 4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide


Mass: 463.397 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C24H28Cl2N2O3 / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 27 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.4 Å3/Da / Density % sol: 48.74 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 0.1M HEPES pH 7.0 29% PEG3350 40 mM DL-Malic acid 5 mM DTT

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.97919 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jul 16, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97919 Å / Relative weight: 1
ReflectionResolution: 2.47→67.3 Å / Num. obs: 34543 / % possible obs: 88.1 % / Redundancy: 2.1 % / Biso Wilson estimate: 63.49 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.049 / Rpim(I) all: 0.044 / Rrim(I) all: 0.066 / Net I/σ(I): 8.1 / Num. measured all: 72984
Reflection shell

Diffraction-ID: 1 / Redundancy: 2.1 %

Resolution (Å)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.47-2.530.839553626060.5150.761.1351.189
11.05-67.30.0238093800.9970.0210.03122.486.6

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX1.19_4092refinement
xia20.5.436-g557f8872-dials-1.7data reduction
XSCALE20171111data scaling
PHASER2.8.2phasing
PDB_EXTRACT3.24data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2OB4

2ob4


Resolution: 2.47→67.3 Å / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 35.69 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2758 1767 5.12 %
Rwork0.2187 32767 -
obs0.2216 34534 88.06 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 155.72 Å2 / Biso mean: 80.2926 Å2 / Biso min: 43.19 Å2
Refinement stepCycle: final / Resolution: 2.47→67.3 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7196 0 124 27 7347
Biso mean--66.53 62.01 -
Num. residues----950
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 13

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.47-2.540.41821580.38352555271389
2.54-2.610.41911470.362476262388
2.61-2.70.38561400.33532539267989
2.7-2.790.47581410.34352485262686
2.79-2.90.35781400.29532444258487
2.9-3.040.41141190.28772666278592
3.04-3.20.36011540.27072519267389
3.2-3.40.32231310.26052486261786
3.4-3.660.28211340.2222461259586
3.66-4.030.2521170.19682616273390
4.03-4.610.23041210.17032426254785
4.61-5.810.20061630.17692584274791
5.81-67.30.22911020.1862510261287
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)
10.4602-0.02850.12960.2085-0.0150.10420.5461-0.12711.87130.4298-0.9305-0.36720.17830.54370.00120.6744-0.04670.25370.76640.0171.0906-58.19069.805322.673
20.28160.25660.54640.53430.61991.01170.0418-1.34340.08761.80750.2106-0.5470.36740.60070.04220.7104-0.01010.0630.752-0.04110.9351-59.3944-1.186729.9298
32.2514-1.93740.74673.10450.81591.32620.1452-0.14850.3737-0.1441-0.1853-0.47070.07730.3644-0.00040.6239-0.0321-0.02330.73960.0140.5189-57.0293-7.031424.9159
40.26820.23870.05030.16450.10540.06070.69581.26860.2661-0.292-0.05950.2525-2.00840.50670.00680.91510.04890.1470.69460.19410.9244-62.16616.481912.1706
50.17480.04730.00790.2575-0.35060.20360.27660.694-0.0858-1.11890.0648-0.62290.33040.36440.0010.6123-0.06340.00070.72820.0080.4656-58.5016-13.265618.1471
60.061-0.008-0.01570.04910.00570.11920.16241.62770.5744-1.2213-0.14610.0019-0.0241-0.22420.00340.7863-0.00330.06440.89760.10130.641-65.218-11.343214.0622
70.9688-0.4772-0.57220.0033-0.05210.54660.61990.75720.8073-1.2158-0.21360.7245-0.0491-0.51120.00050.81120.0264-0.00890.79070.05630.7317-70.1345-1.09519.0261
80.6261-0.2502-0.45990.46420.01370.49151.541.84490.0652-0.5866-1.04940.02550.503-1.99120.02330.6481-0.0438-0.12411.0528-0.04690.7908-73.2309-16.005314.8174
92.6263-1.3679-0.54933.3756-1.74272.119-0.0258-0.4241-0.3976-0.1141-0.10810.2710.1637-0.2464-0.00030.65170.0133-0.00540.68050.0050.6492-63.1912-22.569725.2388
100.99190.20280.3040.02270.02930.08370.0945-3.05271.41341.3920.17260.0889-0.5796-0.0936-0.00751.73220.2280.36761.27180.06921.0584-80.12530.666940.9451
110.4768-0.36990.27330.1027-0.27550.12140.3485-1.11071.62810.60250.4348-0.1785-0.14970.3741-01.09280.1150.44540.9045-0.14721.7194-79.44644.293533.1988
120.1527-0.3425-0.37690.54990.79440.84780.0952-1.04650.27221.05060.23351.7417-0.2512-0.1612-0.00140.82010.09240.2391.29680.10781.2499-87.2787-3.730934.6747
130.59050.1856-0.57990.76850.35930.8599-0.3465-0.50931.3728-0.0395-0.23960.38270.172-0.8852-0.00120.6857-0.0420.17920.73440.02621.1421-79.4244-6.413228.2718
140.2614-0.18740.02390.34270.05290.11-1.2221-0.5715-1.68731.26480.63750.70073.2623-2.1940.00291.143-0.03590.31651.55630.34290.9524-80.3763-12.920837.0154
150.0097-0.0076-0.04040.0169-0.00330.0595-0.79920.66940.28950.3186-0.1819-0.1207-0.75811.24470.00051.3897-0.09670.1721.1074-0.10840.8526-75.8481-3.778143.257
161.5145-0.1489-1.12570.6331-0.2740.85710.56930.08431.2094-0.9726-0.4798-0.31-0.4452-0.8378-0.00040.80360.05790.13270.78130.01710.8913-77.6257-4.721625.4658
170.38850.2195-0.45120.6515-0.55960.5346-0.08131.68060.3463-0.71760.2574-1.2871-0.80931.1645-0.00370.926-0.16690.01830.9350.07491.3132-37.9269-2.65656.6985
183.2292-0.9174-0.42162.46330.34712.62980.1482-0.01970.0812-0.11540.0764-0.6914-0.33790.53660.00030.72220.0189-0.0750.734-0.07080.7661-51.23564.574662.1676
190.1909-0.0207-0.29520.0683-0.0340.3113-0.7827-1.1409-0.68070.44910.6807-0.0830.5196-2.0561-0.00011.053-0.02850.06251.15990.15121.3797-50.7489-6.436472.8547
200.66641.11270.27031.5721-0.05430.22660.0239-0.5608-0.98310.5198-0.0887-0.05780.05770.21560.00010.82420.0325-0.11550.77690.03750.8418-54.159-4.756268.4558
212.2705-1.52631.65713.0218-0.00423.1137-0.4556-0.3168-0.2849-0.08710.1303-0.48450.1411-0.3264-0.00020.75630.0188-0.10010.6401-0.09460.7095-68.18777.863164.2395
220.3843-0.0892-0.36710.7901-0.61840.6926-0.28040.3378-1.3253-1.32650.3758-0.66540.2403-0.02940.00231.0668-0.10910.0790.8009-0.13630.8644-56.4232-20.390854.5094
230.0737-0.0154-0.08120.00120.02340.0697-0.6615-0.72840.7288-0.66180.58430.7199-0.3152-0.9626-0.00051.2728-0.11710.22831.2958-0.22031.093-70.8343-22.236453.5504
240.57360.0813-0.23190.2189-0.0090.5691-0.4054-0.4737-0.7140.68680.5552-0.28180.3630.08020.00070.92170.042-0.01850.76820.09921.048-62.019-21.143363.8669
250.018-0.11780.16270.3853-0.05080.34080.4891-0.03740.25870.0007-0.07791.9541-0.3502-1.27450.00020.9017-0.0622-0.12390.8226-0.12161.1304-69.045-12.074157.2485
260.0548-0.02380.0010.0585-0.04750.0260.0558-0.80270.997-0.03390.35390.4537-0.9666-0.18260.00091.5814-0.094-0.00810.9695-0.04660.7207-64.3925-15.69748.0462
270.63080.2933-0.020.68140.28390.10920.0299-0.55570.1547-0.09170.1444-1.1909-0.11-1.05170.00050.9156-0.0525-0.18030.7428-0.10860.7905-58.4355-13.105363.4548
280.9062-0.1659-0.23650.4345-0.31920.2530.46330.0595-0.83890.2340.3179-0.9254-0.619-0.18060.0010.774-0.05890.01760.78930.07021.3905-93.519610.849622.5351
290.1555-0.5784-0.26740.99920.73470.4083-0.1076-0.6653-0.3040.9373-0.00680.35640.5389-0.5921-0.00020.878-0.05980.02680.75670.06360.9017-96.487521.236224.7243
303.816-0.16840.74343.1296-0.80621.6272-0.3154-0.0233-0.6996-0.07140.4004-0.141-0.0431-0.0593-0.00050.6097-0.00710.08410.6331-0.00770.7029-91.363629.623418.6489
310.10870.06450.13110.06010.10380.06781.02731.1938-0.68960.1247-0.6520.6891-2.3112.1473-0.00051.5231-0.04490.18181.566-0.03991.5512-83.374820.911513.6968
321.32370.21040.98260.64020.44180.914-0.27040.7223-0.4759-0.66880.3298-0.78-0.07960.2025-0.00020.5792-0.10140.06850.7554-0.02120.7775-81.782730.450318.4159
33-0.0706-0.1925-0.13740.3833-0.09250.2680.29970.12730.8349-0.77040.1252-1.574-0.9501-0.03210.00040.866-0.12240.20730.91550.01021.0846-79.366347.435218.7409
342.0038-0.65440.26831.16331.13221.6273-0.3326-0.1365-0.90880.71060.1579-0.7519-0.0619-0.32840.00020.6376-0.02520.04410.7080.01580.6491-95.13340.887427.9117
350.2864-0.1329-0.50760.01940.27591.1498-0.4551-1.7444-3.01190.76180.9145-0.50741.61461.7049-0.00330.96080.27370.0781.22270.41051.9961-72.302616.737631.0612
360.02640.0456-0.00490.9579-0.46120.23880.08110.3123-0.18250.5615-1.0927-0.1599-1.84020.4626-0.01321.39330.04710.35991.7479-0.61051.6239-64.43127.225539.2878
370.0377-0.06890.07750.05910.06330.2492-0.3599-1.08541.5823-0.38840.6857-0.0854-0.3739-0.1313-0.00051.02130.1086-0.22351.0804-0.09021.6784-63.601523.55429.0302
380.6308-0.33770.57240.8961-0.01480.4052-0.9563-0.25550.68060.60691.3674-0.70141.10080.23890.00090.81290.1389-0.02010.87740.01261.1475-71.533927.101725.7479
390.0934-0.2039-0.07330.35290.10350.05080.40890.24191.30520.5008-0.33120.576-1.5569-0.03030.00871.16140.1323-0.14771.7768-0.2591.4329-70.809633.472634.7934
400.49860.53470.16940.60120.48970.3952-0.526-0.6772-0.30660.9440.39060.6349-0.3319-0.64040.00110.98630.1675-0.00480.92940.07431.005-74.863424.199432.0532
412.709-2.51840.19692.87690.98290.67390.26880.2917-0.1753-0.0369-0.16440.5924-0.0505-0.3840.00020.77890.01950.02160.71210.01120.7516-86.628531.988166.1862
421.06110.606-0.55530.2645-0.03370.3467-0.073-0.21280.99011.05690.2684-0.2983-0.4596-0.12150.00110.93540.0843-0.06930.7167-0.03980.8843-74.97833.566569.8998
430.49820.2277-0.59951.3238-1.37141.20190.6163-0.28680.1425-0.1304-0.4859-0.887-0.44140.5920.00040.9603-0.0331-0.00290.7732-0.06730.8277-73.445438.635264.1373
441.1651-0.55320.05643.8095-0.51582.45870.1094-0.14150.1267-0.1713-0.2747-0.6434-0.10110.1758-0.00010.78720.0085-0.07870.6521-0.03470.8658-65.864325.659459.193
450.6847-0.14380.17730.262-0.0620.68770.65740.21890.2173-1.537-0.19751.04050.0376-1.69020.0091.4870.27490.11441.09580.07190.9357-85.337649.155951.016
460.6910.4194-0.33550.4157-0.44540.31160.97851.29330.967-1.7779-0.6172-0.8708-0.3415-0.1977-0.00021.49730.32880.29581.0960.12121.1371-78.20653.291146.6012
470.8738-0.6969-0.26690.7613-0.37890.77790.85180.22250.6115-0.8269-0.6288-0.9788-0.60530.2995-0.00060.98740.04570.02760.75690.06570.8163-74.407646.839654.5752
480.1297-0.1323-0.16630.09270.10180.15180.78742.0357-0.4004-1.4788-1.1605-0.29390.23721.41290.00021.91340.58070.47171.54580.29051.1533-72.00943.019844.3303
492.73113.29080.35133.97660.43740.0516-0.3969-0.51221.17750.2307-1.2675-0.1356-0.43551.4518-0.00522.46620.4425-0.50631.30590.13711.0141-83.671741.722741.9539
500.06070.07850.12010.5289-0.33370.13590.1508-0.7231-1.1316-0.13240.0751-0.45370.25920.0734-0.0050.97640.05560.01510.76270.01540.6978-77.855546.022856.855
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 7 through 22 )A7 - 22
2X-RAY DIFFRACTION2chain 'A' and (resid 23 through 32 )A23 - 32
3X-RAY DIFFRACTION3chain 'A' and (resid 33 through 63 )A33 - 63
4X-RAY DIFFRACTION4chain 'A' and (resid 64 through 73 )A64 - 73
5X-RAY DIFFRACTION5chain 'A' and (resid 74 through 82 )A74 - 82
6X-RAY DIFFRACTION6chain 'A' and (resid 83 through 97 )A83 - 97
7X-RAY DIFFRACTION7chain 'A' and (resid 98 through 132 )A98 - 132
8X-RAY DIFFRACTION8chain 'A' and (resid 133 through 141 )A133 - 141
9X-RAY DIFFRACTION9chain 'A' and (resid 142 through 184 )A142 - 184
10X-RAY DIFFRACTION10chain 'B' and (resid 0 through 6 )B0 - 6
11X-RAY DIFFRACTION11chain 'B' and (resid 7 through 17 )B7 - 17
12X-RAY DIFFRACTION12chain 'B' and (resid 18 through 34 )B18 - 34
13X-RAY DIFFRACTION13chain 'B' and (resid 35 through 49 )B35 - 49
14X-RAY DIFFRACTION14chain 'B' and (resid 50 through 59 )B50 - 59
15X-RAY DIFFRACTION15chain 'B' and (resid 60 through 65 )B60 - 65
16X-RAY DIFFRACTION16chain 'B' and (resid 66 through 74 )B66 - 74
17X-RAY DIFFRACTION17chain 'C' and (resid 7 through 22 )C7 - 22
18X-RAY DIFFRACTION18chain 'C' and (resid 23 through 92 )C23 - 92
19X-RAY DIFFRACTION19chain 'C' and (resid 93 through 112 )C93 - 112
20X-RAY DIFFRACTION20chain 'C' and (resid 113 through 141 )C113 - 141
21X-RAY DIFFRACTION21chain 'C' and (resid 142 through 184 )C142 - 184
22X-RAY DIFFRACTION22chain 'D' and (resid 1 through 16 )D1 - 16
23X-RAY DIFFRACTION23chain 'D' and (resid 17 through 22 )D17 - 22
24X-RAY DIFFRACTION24chain 'D' and (resid 23 through 44 )D23 - 44
25X-RAY DIFFRACTION25chain 'D' and (resid 45 through 59 )D45 - 59
26X-RAY DIFFRACTION26chain 'D' and (resid 60 through 65 )D60 - 65
27X-RAY DIFFRACTION27chain 'D' and (resid 66 through 74 )D66 - 74
28X-RAY DIFFRACTION28chain 'E' and (resid 7 through 22 )E7 - 22
29X-RAY DIFFRACTION29chain 'E' and (resid 23 through 46 )E23 - 46
30X-RAY DIFFRACTION30chain 'E' and (resid 47 through 92 )E47 - 92
31X-RAY DIFFRACTION31chain 'E' and (resid 93 through 119 )E93 - 119
32X-RAY DIFFRACTION32chain 'E' and (resid 120 through 141 )E120 - 141
33X-RAY DIFFRACTION33chain 'E' and (resid 142 through 159 )E142 - 159
34X-RAY DIFFRACTION34chain 'E' and (resid 160 through 184 )E160 - 184
35X-RAY DIFFRACTION35chain 'F' and (resid 2 through 15 )F2 - 15
36X-RAY DIFFRACTION36chain 'F' and (resid 16 through 22 )F16 - 22
37X-RAY DIFFRACTION37chain 'F' and (resid 23 through 34 )F23 - 34
38X-RAY DIFFRACTION38chain 'F' and (resid 35 through 49 )F35 - 49
39X-RAY DIFFRACTION39chain 'F' and (resid 50 through 59 )F50 - 59
40X-RAY DIFFRACTION40chain 'F' and (resid 60 through 72 )F60 - 72
41X-RAY DIFFRACTION41chain 'G' and (resid 7 through 73 )G7 - 73
42X-RAY DIFFRACTION42chain 'G' and (resid 74 through 119 )G74 - 119
43X-RAY DIFFRACTION43chain 'G' and (resid 120 through 141 )G120 - 141
44X-RAY DIFFRACTION44chain 'G' and (resid 142 through 184 )G142 - 184
45X-RAY DIFFRACTION45chain 'H' and (resid 1 through 11 )H1 - 11
46X-RAY DIFFRACTION46chain 'H' and (resid 12 through 34 )H12 - 34
47X-RAY DIFFRACTION47chain 'H' and (resid 35 through 49 )H35 - 49
48X-RAY DIFFRACTION48chain 'H' and (resid 50 through 59 )H50 - 59
49X-RAY DIFFRACTION49chain 'H' and (resid 60 through 65 )H60 - 65
50X-RAY DIFFRACTION50chain 'H' and (resid 66 through 73 )H66 - 73

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