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- PDB-6byh: Ubiquitin Variant (UbV.Fl11.1) bound to a human Skp1-Fbl11 fragme... -

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Basic information

Entry
Database: PDB / ID: 6byh
TitleUbiquitin Variant (UbV.Fl11.1) bound to a human Skp1-Fbl11 fragment complex.
Components
  • Lysine-specific demethylase 2A
  • Polyubiquitin-B
  • S-phase kinase-associated protein 1
KeywordsPROTEIN BINDING / Ubiquitination
Function / homology
Function and homology information


histone H3K36me/H3K36me2 demethylase activity / [histone H3]-dimethyl-L-lysine36 demethylase / F-box domain binding / PcG protein complex / unmethylated CpG binding / histone H3K36 demethylase activity / negative regulation of transcription by competitive promoter binding / Cul7-RING ubiquitin ligase complex / positive regulation of ubiquitin protein ligase activity / maintenance of protein location in nucleus ...histone H3K36me/H3K36me2 demethylase activity / [histone H3]-dimethyl-L-lysine36 demethylase / F-box domain binding / PcG protein complex / unmethylated CpG binding / histone H3K36 demethylase activity / negative regulation of transcription by competitive promoter binding / Cul7-RING ubiquitin ligase complex / positive regulation of ubiquitin protein ligase activity / maintenance of protein location in nucleus / Loss of Function of FBXW7 in Cancer and NOTCH1 Signaling / hypothalamus gonadotrophin-releasing hormone neuron development / female meiosis I / positive regulation of protein monoubiquitination / mitochondrion transport along microtubule / SCF-dependent proteasomal ubiquitin-dependent protein catabolic process / fat pad development / SCF ubiquitin ligase complex / ubiquitin ligase complex scaffold activity / female gonad development / seminiferous tubule development / male meiosis I / Prolactin receptor signaling / protein monoubiquitination / positive regulation of intrinsic apoptotic signaling pathway by p53 class mediator / cullin family protein binding / ubiquitin-like ligase-substrate adaptor activity / histone demethylase activity / protein K48-linked ubiquitination / regulation of proteasomal protein catabolic process / Nuclear events stimulated by ALK signaling in cancer / energy homeostasis / regulation of neuron apoptotic 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 / Constitutive Signaling by NOTCH1 HD Domain Mutants / Endosomal Sorting Complex Required For Transport (ESCRT) / NOTCH2 Activation and Transmission of Signal to the Nucleus / 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 / Regulation of FZD by ubiquitination / TICAM1,TRAF6-dependent induction of TAK1 complex / TICAM1-dependent activation of IRF3/IRF7 / APC/C:Cdc20 mediated degradation of Cyclin B / Downregulation of ERBB4 signaling / p75NTR recruits signalling complexes / TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling / APC-Cdc20 mediated degradation of Nek2A / PINK1-PRKN Mediated Mitophagy / TRAF6-mediated induction of TAK1 complex within TLR4 complex / InlA-mediated entry of Listeria monocytogenes into host cells / Pexophagy / Regulation of innate immune responses to cytosolic DNA / VLDLR internalisation and degradation / Downregulation of ERBB2:ERBB3 signaling / NRIF signals cell death from the nucleus / Activated NOTCH1 Transmits Signal to the Nucleus / Translesion synthesis by REV1 / NF-kB is activated and signals survival / Regulation of PTEN localization / Translesion synthesis by POLK / Regulation of BACH1 activity / Synthesis of active ubiquitin: roles of E1 and E2 enzymes / Translesion synthesis by POLI / Gap-filling DNA repair synthesis and ligation in GG-NER / MAP3K8 (TPL2)-dependent MAPK1/3 activation / TICAM1, RIP1-mediated IKK complex recruitment / Downregulation of TGF-beta receptor signaling / Josephin domain DUBs / Activation of IRF3, IRF7 mediated by TBK1, IKKε (IKBKE) / 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 / neuron projection morphogenesis / TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition) / N-glycan trimming in the ER and Calnexin/Calreticulin cycle / regulation of mitochondrial membrane potential / 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 / Regulation of NF-kappa B signaling / NIK-->noncanonical NF-kB signaling / Ubiquitin-dependent degradation of Cyclin D / molecular function activator activity
Similarity search - Function
PHD-finger / F-box domain / Jumonji, helical domain / Jumonji helical domain / Leucine-rich repeat, cysteine-containing subtype / Leucine-rich repeat - CC (cysteine-containing) subfamily / F-box-like / SKP1 component, dimerisation / S-phase kinase-associated protein 1 / SKP1-like, dimerisation domain superfamily ...PHD-finger / F-box domain / Jumonji, helical domain / Jumonji helical domain / Leucine-rich repeat, cysteine-containing subtype / Leucine-rich repeat - CC (cysteine-containing) subfamily / F-box-like / SKP1 component, dimerisation / S-phase kinase-associated protein 1 / SKP1-like, dimerisation domain superfamily / Skp1 family, dimerisation domain / CXXC zinc finger domain / Zinc finger, CXXC-type / Zinc finger CXXC-type profile. / F-box domain / Potassium Channel Kv1.1; Chain A / Potassium Channel Kv1.1; Chain A / S-phase kinase-associated protein 1-like / SKP1 component, POZ domain / Skp1 family, tetramerisation domain / Found in Skp1 protein family / A domain family that is part of the cupin metalloenzyme superfamily. / JmjC domain / JmjC domain profile. / Zinc finger, PHD-type, conserved site / SKP1/BTB/POZ domain superfamily / Zinc finger PHD-type signature. / Zinc finger PHD-type profile. / Zinc finger, PHD-finger / Leucine-rich repeat domain superfamily / Ubiquitin conserved site / Ubiquitin domain / Zinc finger, PHD-type / PHD zinc finger / Ubiquitin domain signature. / Zinc finger, FYVE/PHD-type / Ubiquitin family / Ubiquitin homologues / Ubiquitin-like domain / Ubiquitin domain profile. / Ubiquitin-like domain superfamily / Zinc finger, RING/FYVE/PHD-type / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Polyubiquitin-B / S-phase kinase-associated protein 1 / Lysine-specific demethylase 2A
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.61 Å
AuthorsManczyk, N. / Sicheri, F.
Funding support Canada, 1items
OrganizationGrant numberCountry
Canadian Institutes of Health Research (CIHR)FDN 143277 Canada
CitationJournal: Structure / Year: 2018
Title: A Structure-Based Strategy for Engineering Selective Ubiquitin Variant Inhibitors of Skp1-Cul1-F-Box Ubiquitin Ligases.
Authors: Gorelik, M. / Manczyk, N. / Pavlenco, A. / Kurinov, I. / Sidhu, S.S. / Sicheri, F.
History
DepositionDec 20, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 18, 2018Provider: repository / Type: Initial release
Revision 1.1Aug 8, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name
Revision 1.2Sep 19, 2018Group: Data collection / Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first
Revision 1.3Jan 8, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Jan 29, 2020Group: Derived calculations / Category: pdbx_struct_assembly_gen / Item: _pdbx_struct_assembly_gen.asym_id_list
Revision 1.5Oct 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
A: S-phase kinase-associated protein 1
B: S-phase kinase-associated protein 1
E: Lysine-specific demethylase 2A
F: Lysine-specific demethylase 2A
G: S-phase kinase-associated protein 1
I: Lysine-specific demethylase 2A
C: Polyubiquitin-B
D: Polyubiquitin-B
H: Polyubiquitin-B


Theoretical massNumber of molelcules
Total (without water)104,2399
Polymers104,2399
Non-polymers00
Water1,26170
1
A: S-phase kinase-associated protein 1
E: Lysine-specific demethylase 2A
D: Polyubiquitin-B


Theoretical massNumber of molelcules
Total (without water)34,7463
Polymers34,7463
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: S-phase kinase-associated protein 1
F: Lysine-specific demethylase 2A
H: Polyubiquitin-B


Theoretical massNumber of molelcules
Total (without water)34,7463
Polymers34,7463
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
G: S-phase kinase-associated protein 1
I: Lysine-specific demethylase 2A
C: Polyubiquitin-B


Theoretical massNumber of molelcules
Total (without water)34,7463
Polymers34,7463
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)60.560, 118.188, 146.336
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein S-phase kinase-associated protein 1 / / Cyclin-A/CDK2-associated protein p19 / p19A / Organ of Corti protein 2 / OCP-2 / Organ of Corti ...Cyclin-A/CDK2-associated protein p19 / p19A / Organ of Corti protein 2 / OCP-2 / Organ of Corti protein II / OCP-II / RNA polymerase II elongation factor-like protein / SIII / Transcription elongation factor B polypeptide 1-like / p19skp1


Mass: 18808.096 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SKP1, EMC19, OCP2, SKP1A, TCEB1L / Production host: Escherichia coli (E. coli) / References: UniProt: P63208
#2: Protein/peptide Lysine-specific demethylase 2A / CXXC-type zinc finger protein 8 / F-box and leucine-rich repeat protein 11 / F-box protein FBL7 / F- ...CXXC-type zinc finger protein 8 / F-box and leucine-rich repeat protein 11 / F-box protein FBL7 / F-box protein Lilina / F-box/LRR-repeat protein 11 / JmjC domain-containing histone demethylation protein 1A / [Histone-H3]-lysine-36 demethylase 1A


Mass: 5952.017 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: KDM2A, CXXC8, FBL7, FBXL11, JHDM1A, KIAA1004 / Production host: Escherichia coli (E. coli)
References: UniProt: Q9Y2K7, [histone H3]-dimethyl-L-lysine36 demethylase
#3: Protein Polyubiquitin-B


Mass: 9986.385 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: UBB / Production host: Escherichia coli (E. coli) / References: UniProt: P0CG47
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 70 / 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: 2.51 Å3/Da / Density % sol: 51.03 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6 / Details: 0.1 M PCTP buffer pH6, 25% (w/v) PEG 1500

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Data collection

DiffractionMean temperature: 93.15 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU FR-E DW / Wavelength: 1.5418 Å
DetectorType: RIGAKU SATURN 944 / Detector: CCD / Date: Sep 30, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.61→50 Å / Num. obs: 32211 / % possible obs: 98.5 % / Redundancy: 6.8 % / Rsym value: 0.102 / Net I/σ(I): 24.7
Reflection shellResolution: 2.61→2.7 Å / Redundancy: 5.2 % / Mean I/σ(I) obs: 1.7 / Num. unique all: 2735 / Rsym value: 1 / % possible all: 85.4

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Processing

Software
NameVersionClassification
PHENIX(1.12_2829: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1UBQ, 5JH5, 5IBK
Resolution: 2.61→45.09 Å / SU ML: 0.39 / σ(F): 1.33 / Phase error: 34.97
RfactorNum. reflection% reflection
Rfree0.294 1640 5.19 %
Rwork0.235 --
obs0.238 31608 96.8 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.61→45.09 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6165 0 0 70 6235
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0076274
X-RAY DIFFRACTIONf_angle_d0.8598521
X-RAY DIFFRACTIONf_dihedral_angle_d8.2133793
X-RAY DIFFRACTIONf_chiral_restr0.052998
X-RAY DIFFRACTIONf_plane_restr0.0071087
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.6114-2.68830.36381250.30122079X-RAY DIFFRACTION83
2.6883-2.7750.44241130.30992467X-RAY DIFFRACTION96
2.775-2.87420.42071190.33252491X-RAY DIFFRACTION97
2.8742-2.98920.49071300.40692361X-RAY DIFFRACTION94
2.9892-3.12530.47991180.3972468X-RAY DIFFRACTION96
3.1253-3.290.3611500.2782553X-RAY DIFFRACTION100
3.29-3.4960.30921560.24412547X-RAY DIFFRACTION100
3.496-3.76580.2931340.21622579X-RAY DIFFRACTION100
3.7658-4.14460.26211360.22552X-RAY DIFFRACTION99
4.1446-4.74370.27121420.18752519X-RAY DIFFRACTION97
4.7437-5.97440.24121620.20482601X-RAY DIFFRACTION100
5.9744-45.09610.21331550.22751X-RAY DIFFRACTION100
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.55280.63540.396.1353.66052.20620.1098-0.87880.21511.00480.6707-0.85481.26790.9985-0.49690.55880.11650.00270.5427-0.0680.5618-8.4628-64.19343.5737
22.2488-5.4028-0.66132.2282.63572.1915-0.0812-0.3857-0.30431.02490.3685-0.3007-0.003-0.4695-0.35370.60670.02990.02170.52830.12390.5229-12.2351-58.580945.7589
32.0715-8.10047.18052.0579-2.35417.2451-1.0407-0.6535-0.40260.8979-0.0104-0.66440.9115-0.8760.19950.48020.05910.1180.56220.12750.7051-22.2624-62.477645.4504
45.2070.77822.65632.7085-0.0155.9681-0.0364-0.3029-0.05350.26320.05320.321-0.13330.1066-0.03550.26430.05240.0880.40640.05080.3837-12.2528-59.070339.1661
55.9709-4.97995.43528.4795-0.17089.2086-0.4128-0.5691-0.02480.48770.09050.6084-0.4174-0.5674-0.12690.4462-0.01120.04520.37010.12690.5801-18.2165-43.353631.9674
64.7878-0.54623.79765.1518-3.74987.9589-0.31530.15950.7031-0.08710.27520.4009-0.386-0.5138-0.17210.29930.00080.0550.26780.04940.4177-19.2467-52.956528.7583
79.9375-4.91174.64847.54280.4345.9824-0.47850.1927-0.2346-0.28550.0420.10760.53140.25830.32560.5967-0.0510.02220.58060.11750.3313-22.2722-49.2259.5472
80.27171.02610.36174.51760.57551.2497-0.1101-1.0009-0.3339-0.86280.5678-0.16821.4839-1.2215-0.5871.3351-0.292-0.52331.16240.23280.8606-34.4354-50.58282.2096
97.1773-1.0774-1.17065.65850.93297.0134-0.3357-1.02490.42040.67150.22230.10710.0035-0.14060.18380.36080.05680.02660.4093-0.0370.3267-17.1737-14.702435.3126
109.1281-2.2086-7.07962.80391.06267.9072-0.4009-0.6609-0.34550.2474-0.0011-0.38460.23980.57990.36860.4602-0.04430.05360.3090.03660.4519-12.4878-31.638325.6481
113.82310.2892-4.47060.5652-0.22777.6491-0.28390.5402-0.2927-0.22390.0993-0.21520.6493-0.34270.11910.42730.00160.00240.40920.01570.3375-6.2253-24.226310.1772
125.3528-2.47291.62972.20482.03751.3489-0.3843-0.1232-0.1246-0.76070.71650.49430.2361-0.2703-0.2270.6194-0.0546-0.00270.50850.14430.3614-24.9976-57.561821.5808
135.835-4.4790.05471.9697-3.94792.1868-0.74890.57480.1821-0.94480.22681.6131-2.23750.5721-0.06740.8054-0.1111-0.10350.52390.120.4845-31.0234-45.00415.285
143.69182.63295.15733.8969-1.292.18990.349-0.4575-0.9346-0.91680.4011.75810.3305-2.3622-0.83540.8796-0.128-0.16910.97160.30760.7318-33.5477-53.686817.0796
158.2328-1.18681.11715.09362.083.5436-0.13430.110.5776-0.4215-0.4102-0.0201-0.52850.50690.63480.5265-0.09890.01860.5290.03130.3045-5.148-17.49314.3576
162.0453-8.22693.80829.3436-3.06267.3647-0.3215-0.545-1.8693-1.38530.9877-0.1550.8976-0.3064-0.23840.5593-0.11740.16270.41660.04190.79551.4971-30.05149.1624
172.33635.4742-2.0972.0262-0.1642.0984-0.1488-0.0562-0.4367-0.6469-0.34990.0687-0.28220.34770.27340.6408-0.02910.02320.5906-0.03820.3879-0.5214-20.3424.9019
188.89641.72571.47829.6835.79636.68260.7226-0.9931-0.16940.41790.4156-0.67680.47641.3088-0.54120.7694-0.10640.00511.233-0.01570.54847.3175-22.343713.8976
199.84712.6788-5.25012.1907-9.19138.7926-0.16560.6452-0.0717-1.22430.6374-0.8039-1.5561-0.9006-0.03931.0035-0.01990.13460.5879-0.28170.872-16.9222-27.995163.4329
205.59063.38533.54833.27411.19419.0295-0.75390.03821.1535-0.31170.2373-0.3111-0.2902-0.43250.52880.51240.007-0.04680.8693-0.4931.0432-21.1296-32.132167.5427
212.8291-0.19831.31875.90461.68196.28850.43870.3395-0.3111-0.2738-0.19860.3279-1.05490.6716-0.13720.6085-0.25190.22760.9006-0.51650.923-20.3043-29.370574.2302
221.6495-0.0973-1.78076.7646-3.79813.8167-0.36530.4108-0.7809-1.41320.05720.38270.6923-0.35850.240.6590.00270.08170.7872-0.38240.9304-20.8868-45.833364.3526
231.0059-0.4809-0.79735.1386-1.71161.5398-0.36210.2763-0.7785-0.5052-0.2264-0.47480.64560.41990.24040.80660.12450.29870.6846-0.3291.2052-16.8029-53.039567.1125
243.8879-2.11410.36516.5979-0.79172.0439-0.02290.1559-1.10180.22680.30860.27980.16790.62340.34090.62310.0520.10110.5415-0.29281.1261-23.4865-44.807876.3167
250.75631.0615-0.99216.63441.6232.2261-1.06510.8983-0.7950.16570.27780.67061.3093-1.18580.62620.9218-0.09070.32020.6148-0.51431.4165-27.0673-53.604872.3152
264.4925-3.40813.85952.5795-3.45532.02390.90010.2578-1.4532-0.33290.58350.0439-1.3374-1.7607-1.31390.87880.17130.43920.88880.02741.5517-23.8173-63.079485.431
275.49470.76927.16197.10612.51819.6341-0.7939-2.5426-0.3661-1.2286-1.1218-1.0201-0.2643-1.42431.61021.23310.11670.59951.2018-0.03191.0434-23.8635-58.492892.5831
281.87523.32511.45519.9913.04352.504-1.3353-0.4616-2.17310.5181-0.0850.83120.8842-0.23410.65191.1848-0.09130.51480.5712-0.35472.0284-32.1914-53.171381.8592
290.97891.0603-0.81191.7072-2.83967.0569-0.76761.5292-1.5902-0.7462-0.2666-0.29931.2218-0.36230.79790.83780.17231.56861.41780.78262.8789-35.6118-54.957987.0336
304.30523.15591.61365.95361.3667.1917-0.1828-0.0789-0.5472-0.3866-0.02530.68480.0715-0.45960.30680.3691-0.0450.01090.5939-0.29080.8814-37.0573-27.872382.3572
313.46651.3302-0.2942.0968-1.48553.32560.0331-0.2316-0.06720.8651-0.51230.9192-0.1465-1.09650.67190.5576-0.01090.05940.4993-0.17650.769-32.6869-22.307191.159
324.2918-1.463-3.20654.7916-3.03036.19370.2791-0.0278-0.12290.7860.0337-1.044-0.32160.5819-0.21660.7217-0.0943-0.060.46-0.21460.7677-24.7619-25.154385.6566
339.1089-2.7742-0.57385.7586-3.14597.7167-0.03970.1126-0.4168-0.92230.4516-0.651-0.0818-0.2687-0.26130.3628-0.08970.02090.5333-0.18150.6663-28.6959-20.413882.1735
340.3349-0.9396-2.13362.1687-0.13047.3604-0.03650.3346-0.9955-0.1084-0.20230.36260.1105-0.7720.2620.4229-0.08650.02020.52490.0130.8249-30.0958-72.437933.5261
350.97810.3457-2.4742.01552.8415.9729-0.10510.6966-0.69060.4969-0.31691.33510.4677-0.6540.18640.326-0.01530.01840.6305-0.1290.8252-32.1867-75.800835.9588
364.523.02761.53718.9769-2.92756.55450.14480.4612-1.1596-0.60220.0904-0.60920.95610.5203-0.07190.47920.05020.2040.3836-0.07590.7697-22.1399-81.315532.0716
376.08571.05431.14618.4722-1.49326.18430.4009-0.1325-0.56290.2309-0.3929-0.36510.59360.12120.12060.43120.06770.08050.3942-0.00870.5681-21.7088-78.820937.3608
384.38193.07941.79632.0752.3447.0979-0.1857-0.17160.75750.5961-0.4253-0.1108-0.70320.37410.85210.3893-0.0668-0.11630.37950.00840.5668-0.88522.322131.3537
392.74253.13640.22168.4934-3.0987.76730.10310.03010.1585-0.9024-0.2838-1.14430.48280.98110.65760.69760.15310.18660.48960.10160.43430.7245-10.641619.7981
407.52922.05553.08129.8844-2.22678.1486-0.2453-0.1051.08370.5252-0.0421-1.3935-0.63860.42820.34680.28160.02320.02240.42860.07050.3797-0.75376.055829.0877
419.74062.2063-5.50166.35731.21229.76870.53241.17540.1105-0.5956-0.51150.6128-0.643-0.1974-0.37680.40550.0209-0.04320.30210.0430.6372-3.35576.468221.9068
428.00991.9252-6.93354.2184-0.44518.1540.00211.17541.5378-0.11470.22470.6029-0.0861-0.7387-0.1140.3986-0.0294-0.05330.3550.1280.5799-8.33860.522820.9538
438.18763.8279-5.47482.02-2.44163.62180.68090.09281.164-0.2019-0.52661.85620.3924-0.5325-0.14830.44490.0371-0.04090.5197-0.11060.6646-14.21790.893334.5842
447.695-2.02944.04992.018-0.02762.23140.27340.05751.3665-1.0726-0.42681.2461-1.3427-1.48510.39070.55360.0199-0.05690.5712-0.11520.6201-14.99429.466326.8622
458.1992-2.0244-2.66388.27643.73684.84880.3789-0.42870.3438-0.1137-0.53540.3306-0.6567-0.58460.23410.38930.04340.05190.35250.04810.4131-8.5034.943231.4267
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'A' AND (RESID -1 THROUGH 12 )
2X-RAY DIFFRACTION2CHAIN 'A' AND (RESID 13 THROUGH 23 )
3X-RAY DIFFRACTION3CHAIN 'A' AND (RESID 24 THROUGH 32 )
4X-RAY DIFFRACTION4CHAIN 'A' AND (RESID 33 THROUGH 67 )
5X-RAY DIFFRACTION5CHAIN 'A' AND (RESID 68 THROUGH 96 )
6X-RAY DIFFRACTION6CHAIN 'A' AND (RESID 97 THROUGH 126 )
7X-RAY DIFFRACTION7CHAIN 'A' AND (RESID 127 THROUGH 146 )
8X-RAY DIFFRACTION8CHAIN 'A' AND (RESID 147 THROUGH 155 )
9X-RAY DIFFRACTION9CHAIN 'B' AND (RESID 0 THROUGH 67 )
10X-RAY DIFFRACTION10CHAIN 'B' AND (RESID 68 THROUGH 96 )
11X-RAY DIFFRACTION11CHAIN 'B' AND (RESID 97 THROUGH 162 )
12X-RAY DIFFRACTION12CHAIN 'E' AND (RESID 887 THROUGH 904 )
13X-RAY DIFFRACTION13CHAIN 'E' AND (RESID 905 THROUGH 915 )
14X-RAY DIFFRACTION14CHAIN 'E' AND (RESID 916 THROUGH 931 )
15X-RAY DIFFRACTION15CHAIN 'F' AND (RESID 887 THROUGH 904 )
16X-RAY DIFFRACTION16CHAIN 'F' AND (RESID 905 THROUGH 913 )
17X-RAY DIFFRACTION17CHAIN 'F' AND (RESID 914 THROUGH 923 )
18X-RAY DIFFRACTION18CHAIN 'F' AND (RESID 924 THROUGH 931 )
19X-RAY DIFFRACTION19CHAIN 'G' AND (RESID 0 THROUGH 7 )
20X-RAY DIFFRACTION20CHAIN 'G' AND (RESID 8 THROUGH 32 )
21X-RAY DIFFRACTION21CHAIN 'G' AND (RESID 33 THROUGH 51 )
22X-RAY DIFFRACTION22CHAIN 'G' AND (RESID 52 THROUGH 86 )
23X-RAY DIFFRACTION23CHAIN 'G' AND (RESID 87 THROUGH 96 )
24X-RAY DIFFRACTION24CHAIN 'G' AND (RESID 97 THROUGH 110 )
25X-RAY DIFFRACTION25CHAIN 'G' AND (RESID 111 THROUGH 131 )
26X-RAY DIFFRACTION26CHAIN 'G' AND (RESID 132 THROUGH 139 )
27X-RAY DIFFRACTION27CHAIN 'G' AND (RESID 140 THROUGH 144 )
28X-RAY DIFFRACTION28CHAIN 'I' AND (RESID 889 THROUGH 915 )
29X-RAY DIFFRACTION29CHAIN 'I' AND (RESID 916 THROUGH 927 )
30X-RAY DIFFRACTION30CHAIN 'C' AND (RESID -2 THROUGH 25 )
31X-RAY DIFFRACTION31CHAIN 'C' AND (RESID 26 THROUGH 42 )
32X-RAY DIFFRACTION32CHAIN 'C' AND (RESID 43 THROUGH 62 )
33X-RAY DIFFRACTION33CHAIN 'C' AND (RESID 63 THROUGH 81 )
34X-RAY DIFFRACTION34CHAIN 'D' AND (RESID -1 THROUGH 16 )
35X-RAY DIFFRACTION35CHAIN 'D' AND (RESID 17 THROUGH 25 )
36X-RAY DIFFRACTION36CHAIN 'D' AND (RESID 26 THROUGH 64 )
37X-RAY DIFFRACTION37CHAIN 'D' AND (RESID 65 THROUGH 83 )
38X-RAY DIFFRACTION38CHAIN 'H' AND (RESID -1 THROUGH 9 )
39X-RAY DIFFRACTION39CHAIN 'H' AND (RESID 10 THROUGH 16 )
40X-RAY DIFFRACTION40CHAIN 'H' AND (RESID 17 THROUGH 30 )
41X-RAY DIFFRACTION41CHAIN 'H' AND (RESID 31 THROUGH 42 )
42X-RAY DIFFRACTION42CHAIN 'H' AND (RESID 43 THROUGH 52 )
43X-RAY DIFFRACTION43CHAIN 'H' AND (RESID 53 THROUGH 57 )
44X-RAY DIFFRACTION44CHAIN 'H' AND (RESID 58 THROUGH 62 )
45X-RAY DIFFRACTION45CHAIN 'H' AND (RESID 63 THROUGH 82 )

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