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- PDB-6td3: Structure of DDB1 bound to CR8-engaged CDK12-cyclinK -

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Basic information

Entry
Database: PDB / ID: 6td3
TitleStructure of DDB1 bound to CR8-engaged CDK12-cyclinK
Components
  • Cyclin-K
  • Cyclin-dependent kinase 12
  • DNA damage-binding protein 1
KeywordsLIGASE / ubiquitin ligase kinase cyclin CDK
Function / homology
Function and homology information


cyclin K-CDK12 complex / cyclin K-CDK13 complex / nuclear cyclin-dependent protein kinase holoenzyme complex / regulation of MAP kinase activity / cyclin/CDK positive transcription elongation factor complex / negative regulation by host of viral genome replication / positive regulation by virus of viral protein levels in host cell / RNA polymerase II CTD heptapeptide repeat Y1 kinase activity / RNA polymerase II CTD heptapeptide repeat S2 kinase activity / RNA polymerase II CTD heptapeptide repeat T4 kinase activity ...cyclin K-CDK12 complex / cyclin K-CDK13 complex / nuclear cyclin-dependent protein kinase holoenzyme complex / regulation of MAP kinase activity / cyclin/CDK positive transcription elongation factor complex / negative regulation by host of viral genome replication / positive regulation by virus of viral protein levels in host cell / RNA polymerase II CTD heptapeptide repeat Y1 kinase activity / RNA polymerase II CTD heptapeptide repeat S2 kinase activity / RNA polymerase II CTD heptapeptide repeat T4 kinase activity / RNA polymerase II CTD heptapeptide repeat S5 kinase activity / RNA polymerase II CTD heptapeptide repeat S7 kinase activity / negative regulation of stem cell differentiation / epigenetic programming in the zygotic pronuclei / spindle assembly involved in female meiosis / Cul4-RING E3 ubiquitin ligase complex / cyclin-dependent protein serine/threonine kinase activator activity / UV-damage excision repair / positive regulation of DNA-templated transcription, elongation / [RNA-polymerase]-subunit kinase / regulation of cyclin-dependent protein serine/threonine kinase activity / biological process involved in interaction with symbiont / regulation of mitotic cell cycle phase transition / WD40-repeat domain binding / Cul4A-RING E3 ubiquitin ligase complex / Cul4B-RING E3 ubiquitin ligase complex / ubiquitin ligase complex scaffold activity / negative regulation of reproductive process / negative regulation of developmental process / cullin family protein binding / viral release from host cell / RNA polymerase II transcribes snRNA genes / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / ectopic germ cell programmed cell death / regulation of signal transduction / cyclin-dependent kinase / cyclin-dependent protein serine/threonine kinase activity / positive regulation of viral genome replication / Formation of HIV elongation complex in the absence of HIV Tat / proteasomal protein catabolic process / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / RNA Polymerase II Pre-transcription Events / positive regulation of gluconeogenesis / RNA polymerase II CTD heptapeptide repeat kinase activity / RNA splicing / cyclin binding / nucleotide-excision repair / positive regulation of transcription elongation by RNA polymerase II / TP53 Regulates Transcription of DNA Repair Genes / Recognition of DNA damage by PCNA-containing replication complex / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription / regulation of circadian rhythm / DNA Damage Recognition in GG-NER / Dual Incision in GG-NER / Transcription-Coupled Nucleotide Excision Repair (TC-NER) / Formation of TC-NER Pre-Incision Complex / Wnt signaling pathway / Formation of Incision Complex in GG-NER / mRNA processing / Dual incision in TC-NER / positive regulation of protein catabolic process / Gap-filling DNA repair synthesis and ligation in TC-NER / cellular response to UV / rhythmic process / site of double-strand break / Neddylation / ubiquitin-dependent protein catabolic process / protein autophosphorylation / protein-macromolecule adaptor activity / proteasome-mediated ubiquitin-dependent protein catabolic process / transcription by RNA polymerase II / damaged DNA binding / chromosome, telomeric region / protein kinase activity / nuclear speck / protein ubiquitination / cell division / protein serine kinase activity / DNA repair / apoptotic process / DNA damage response / protein-containing complex binding / negative regulation of apoptotic process / protein kinase binding / nucleolus / positive regulation of transcription by RNA polymerase II / protein-containing complex / DNA binding / extracellular space / extracellular exosome / nucleoplasm / ATP binding / nucleus / cytoplasm
Similarity search - Function
Cyclin-T2-like, C-terminal domain / DNA polymerase; domain 1 - #910 / Cyclin/Cyclin-like subunit Ssn8 / Cyclin, C-terminal domain / Cyclin_C / Cyclin-like / RSE1/DDB1/CPSF1 second beta-propeller / Cleavage/polyadenylation specificity factor, A subunit, C-terminal / Cleavage/polyadenylation specificity factor, A subunit, N-terminal / : ...Cyclin-T2-like, C-terminal domain / DNA polymerase; domain 1 - #910 / Cyclin/Cyclin-like subunit Ssn8 / Cyclin, C-terminal domain / Cyclin_C / Cyclin-like / RSE1/DDB1/CPSF1 second beta-propeller / Cleavage/polyadenylation specificity factor, A subunit, C-terminal / Cleavage/polyadenylation specificity factor, A subunit, N-terminal / : / CPSF A subunit region / RSE1/DDB1/CPSF1 first beta-propeller / Cyclin A; domain 1 / Cyclin, N-terminal / Cyclin, N-terminal domain / Cyclin-like / domain present in cyclins, TFIIB and Retinoblastoma / Cyclin-like superfamily / : / YVTN repeat-like/Quinoprotein amine dehydrogenase / 7 Propeller / Methylamine Dehydrogenase; Chain H / DNA polymerase; domain 1 / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / WD40-repeat-containing domain superfamily / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / WD40/YVTN repeat-like-containing domain superfamily / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Chem-RC8 / Cyclin-K / DNA damage-binding protein 1 / Cyclin-dependent kinase 12
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.46 Å
AuthorsBunker, R.D. / Petzold, G. / Kozicka, Z. / Thoma, N.H.
Funding support Switzerland, 1items
OrganizationGrant numberCountry
European Research Council666068 Switzerland
CitationJournal: Nature / Year: 2020
Title: The CDK inhibitor CR8 acts as a molecular glue degrader that depletes cyclin K.
Authors: Slabicki, M. / Kozicka, Z. / Petzold, G. / Li, Y.D. / Manojkumar, M. / Bunker, R.D. / Donovan, K.A. / Sievers, Q.L. / Koeppel, J. / Suchyta, D. / Sperling, A.S. / Fink, E.C. / Gasser, J.A. / ...Authors: Slabicki, M. / Kozicka, Z. / Petzold, G. / Li, Y.D. / Manojkumar, M. / Bunker, R.D. / Donovan, K.A. / Sievers, Q.L. / Koeppel, J. / Suchyta, D. / Sperling, A.S. / Fink, E.C. / Gasser, J.A. / Wang, L.R. / Corsello, S.M. / Sellar, R.S. / Jan, M. / Gillingham, D. / Scholl, C. / Frohling, S. / Golub, T.R. / Fischer, E.S. / Thoma, N.H. / Ebert, B.L.
History
DepositionNov 7, 2019Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 17, 2020Provider: repository / Type: Initial release
Revision 1.1Sep 23, 2020Group: 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
Revision 1.2Sep 13, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Source and taxonomy / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / entity / entity_name_com / entity_src_gen / software / struct_ref
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _entity_name_com.name / _entity_src_gen.gene_src_common_name / _software.classification / _struct_ref.pdbx_db_isoform
Revision 1.3Jan 24, 2024Group: Refinement description / Category: pdbx_initial_refinement_model
Revision 1.4Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
D: DNA damage-binding protein 1
E: Cyclin-dependent kinase 12
F: Cyclin-K
G: DNA damage-binding protein 1
H: Cyclin-dependent kinase 12
I: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)497,85212
Polymers496,5589
Non-polymers1,2953
Water00
1
A: DNA damage-binding protein 1
B: Cyclin-dependent kinase 12
C: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)165,9514
Polymers165,5193
Non-polymers4321
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6810 Å2
ΔGint-32 kcal/mol
Surface area60110 Å2
MethodPISA
2
D: DNA damage-binding protein 1
E: Cyclin-dependent kinase 12
F: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)165,9514
Polymers165,5193
Non-polymers4321
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6710 Å2
ΔGint-30 kcal/mol
Surface area59930 Å2
MethodPISA
3
G: DNA damage-binding protein 1
H: Cyclin-dependent kinase 12
I: Cyclin-K
hetero molecules


Theoretical massNumber of molelcules
Total (without water)165,9514
Polymers165,5193
Non-polymers4321
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7020 Å2
ΔGint-30 kcal/mol
Surface area59370 Å2
MethodPISA
Unit cell
Length a, b, c (Å)250.749, 250.749, 217.92
Angle α, β, γ (deg.)90, 90, 120
Int Tables number152
Space group name H-MP3121

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Components

#1: Protein DNA damage-binding protein 1 / DDB p127 subunit / DNA damage-binding protein a / DDBa / Damage-specific DNA-binding protein 1 / ...DDB p127 subunit / DNA damage-binding protein a / DDBa / Damage-specific DNA-binding protein 1 / HBV X-associated protein 1 / XAP-1 / UV-damaged DNA-binding factor / UV-damaged DNA-binding protein 1 / UV-DDB 1 / XPE-binding factor / XPE-BF / Xeroderma pigmentosum group E-complementing protein / XPCe


Mass: 93675.438 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: DDB1, XAP1 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q16531
#2: Protein Cyclin-dependent kinase 12 / Cdc2-related kinase / arginine/serine-rich / CrkRS / Cell division cycle 2-related protein kinase 7 ...Cdc2-related kinase / arginine/serine-rich / CrkRS / Cell division cycle 2-related protein kinase 7 / CDC2-related protein kinase 7 / Cell division protein kinase 12 / hCDK12


Mass: 40143.328 Da / Num. of mol.: 3 / Mutation: K965R
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CDK12, CRK7, CRKRS, KIAA0904 / Production host: Trichoplusia ni (cabbage looper)
References: UniProt: Q9NYV4, cyclin-dependent kinase, [RNA-polymerase]-subunit kinase
#3: Protein Cyclin-K


Mass: 31700.471 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CCNK, CPR4 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: O75909
#4: Chemical ChemComp-RC8 / (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol


Mass: 431.533 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C24H29N7O / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY
Has protein modificationY

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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: 4.11 Å3/Da / Density % sol: 70.04 %
Crystal growTemperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 0.9 M ammonium citrate tribasic

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 14, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.46→54 Å / Num. obs: 89203 / % possible obs: 95.1 % / Redundancy: 12 % / CC1/2: 0.416 / Rpim(I) all: 0.092 / Rrim(I) all: 0.318 / Net I/σ(I): 7.2
Reflection shellResolution: 3.46→3.63 Å / Redundancy: 11.6 % / Mean I/σ(I) obs: 0.9 / Num. unique obs: 4460 / CC1/2: 0.416 / % possible all: 68.3

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Processing

Software
NameVersionClassification
BUSTER2.11.7 (3-OCT-2019)refinement
DIALSdata reduction
STARANISOdata scaling
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6H0F, 4NST

6h0f

4nst


Resolution: 3.46→54 Å / Cor.coef. Fo:Fc: 0.733 / Cor.coef. Fo:Fc free: 0.708 / Cross valid method: THROUGHOUT / SU Rfree Blow DPI: 0.473
RfactorNum. reflection% reflectionSelection details
Rfree0.22 4439 -RANDOM
Rwork0.1938 ---
obs0.1951 89183 86.5 %-
Displacement parametersBiso mean: 80.62 Å2
Baniso -1Baniso -2Baniso -3
1-4.0043 Å20 Å20 Å2
2--4.0043 Å20 Å2
3----8.0085 Å2
Refine analyzeLuzzati coordinate error obs: 0.47 Å
Refinement stepCycle: LAST / Resolution: 3.46→54 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms33781 0 96 0 33877
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.00968300HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.01123593HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d20468SINUSOIDAL2
X-RAY DIFFRACTIONt_gen_planes10733HARMONIC5
X-RAY DIFFRACTIONt_it34489HARMONIC10
X-RAY DIFFRACTIONt_nbd5SEMIHARMONIC5
X-RAY DIFFRACTIONt_chiral_improper_torsion4434SEMIHARMONIC5
X-RAY DIFFRACTIONt_ideal_dist_contact48152SEMIHARMONIC4
X-RAY DIFFRACTIONt_omega_torsion2.87
X-RAY DIFFRACTIONt_other_torsion15.25
LS refinement shellResolution: 3.46→4 Å
RfactorNum. reflection% reflection
Rfree0.2586 80 -
Rwork0.2428 --
obs0.2435 1784 22.52 %
Refinement TLS params.

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)
12.26390.6098-0.43372.84930.1972.3403-0.13740.52430.54590.52430.07750.52030.54590.52030.05980.41280.186-0.36520.23670.02470.3086-58.4305-7.09728.8304
23.44330.50350.064210.683-5.91165.547-0.05361.28970.0861.2897-0.20110.4750.0860.4750.25470.44770.0387-0.14740.293-0.2604-0.1082-75.017810.964539.3358
34.73620.1532-1.18637.3573-0.80170.3250.03540.208-0.12790.208-0.0303-0.0016-0.1279-0.0016-0.00510.2514-0.023-0.0277-0.1755-0.1724-0.2032-86.64816.994327.7317
45.9905-1.816-0.62864.9466-0.53754.70320.4626-0.3575-0.2476-0.3575-0.06920.1558-0.24760.1558-0.39340.1866-0.0968-0.0557-0.4036-0.2605-0.1779-76.165131.266112.9434
56.66071.65471.67382.394-1.33036.3240.15090.9231-1.12210.92310.06980.4812-1.12210.4812-0.22070.4009-0.1242-0.19560.1517-0.26910.4133-55.638529.437229.6503
65.9452-0.72713.34843.59592.57527.0135-0.11090.4254-0.52660.42540.03980.7531-0.52660.75310.07110.3495-0.146-0.27260.5255-0.11360.6079-44.204626.050433.406
73.9045-0.3238-1.43516.0241-0.3293.4336-0.02650.0478-0.64950.04780.17620.0098-0.64950.0098-0.14980.2126-0.0346-0.02360.0967-0.21390.0881-60.947825.9772-12.6567
86.5908-1.21722.7344.3148-1.88753.5991-0.2838-0.8840.3984-0.884-0.57941.48690.39841.48690.86320.6509-0.00460.17230.4681-0.2470.5485-47.735118.3051-19.2866
94.9351-0.4073-0.5744.5710.17716.56950.06290.5402-0.35020.54020.07430.6371-0.35020.6371-0.13720.18680.0402-0.09260.1126-0.24620.4497-45.83256.8769-4.037
105.3508-5.51544.00212.6255-0.33285.75120.2612-0.22280.0256-0.22280.399-0.38080.0256-0.3808-0.6602-0.0974-0.13010.193-0.1089-0.13820.1666-61.158840.2993-42.5053
113.4364-1.47311.59713.8488-1.85946.8211-0.0786-0.203-0.1902-0.2030.06290.6654-0.19020.66540.0156-0.0976-0.24820.1136-0.0139-0.28540.3083-47.310941.5536-35.5713
129.71443.0491-3.0276.0363-5.2249.8165-0.08811.19150.06651.1915-0.52190.98460.06650.98460.610.18560.0072-0.16410.1293-0.20250.5257-37.768441.6249-25.4774
13-1.1827-1.35531.33178.2429-2.86271.6944-0.09150.9006-0.95070.9006-0.10510.708-0.95070.7080.19660.2999-0.20410.08130.0053-0.25930.3953-47.229549.0896-26.8816
143.9006-6.1472-4.29279.59284.24294.2628-0.56390.89430.98080.89430.09180.30910.98080.30910.47210.0238-0.06470.12990.1515-0.26040.3232-48.417121.9478-38.268
150.5128-0.29610.7826-0.51287.173110.70280.2899-0.1869-0.0051-0.1869-0.19961.254-0.00511.254-0.09030.0216-0.07730.21460.2431-0.22710.5374-38.398423.4318-48.2327
164.9317-4.1946-3.229115.68711.70217.07020.2717-0.3573-0.3867-0.3573-0.3948-0.8062-0.3867-0.80620.1231-0.1036-0.0482-0.0702-0.1433-0.25950.0349-49.975626.9447-49.1587
170.2629-1.77782.13069.81197.95142.9286-0.0938-0.6470.2892-0.6470.1123-0.36020.2892-0.3602-0.01850.26520.05270.06630.0654-0.18340.5675-50.038413.4225-54.3546
185.20617.4562-6.41210.039-0.53575.9338-0.3031-0.2315-0.2269-0.23150.10311.1259-0.22691.12590.20010.52860.0429-0.17060.4428-0.1870.5386-45.308232.7204-55.3015
192.5144-0.11160.15232.51930.22252.9823-0.1211-0.8106-0.3303-0.81060.13460.525-0.33030.525-0.01340.4952-0.28910.18560.127-0.0482-0.0321-75.050667.8557-67.8448
206.718-1.8263-1.02594.7721.3764.0298-0.1752-0.11590.4035-0.1159-0.03420.29150.40350.29150.2094-0.1182-0.2329-0.1754-0.1697-0.3042-0.4024-78.234763.535-32.4471
212.55590.4245-0.20093.8532-1.57644.515-0.0008-0.274-0.8587-0.2740.0144-0.6897-0.8587-0.6897-0.01360.22420.02-0.1697-0.1449-0.2838-0.0822-98.579379.8641-44.2589
2216.07345.12280.7130.55754.7395.72560.2311-0.38-0.022-0.38-0.3562-0.5692-0.022-0.56920.12510.09950.0436-0.08120.3485-0.09130.1638-123.283353.7125-37.3604
2315.2021.61624.3164-0.1068-2.91815.0337-0.53660.5496-0.97150.54960.5234-0.4849-0.9715-0.48490.0132-0.0798-0.2525-0.1577-0.0004-0.31450.0754-123.7657.1658-39.3646
246.5188-1.4269-3.15882.63062.226.36250.06910.1249-0.14270.1249-0.1692-0.0237-0.1427-0.02370.10.12130.0237-0.2165-0.1382-0.1057-0.0134-119.831151.1884-50.9885
256.7617-5.89074.88430.12110.652900.1967-0.8925-0.3984-0.89250.5819-1.4869-0.3984-1.4869-0.77860.6075-0.1347-0.13490.4525-0.37420.4642-128.305650.695-61.5787
267.916-1.58721.71078.47270.1744.82650.1509-1.1302-0.9655-1.13020.1944-0.5046-0.9655-0.5046-0.34540.73820.0784-0.3012-0.0543-0.0862-0.0495-116.429459.7307-74.6668
278.2862.50975.22475.76852.59227.13520.10631.0312-0.121.03120.17241.1554-0.121.1554-0.27870.46060.0434-0.18640.7072-0.28510.3877-99.998747.6109-58.1819
283.3645-0.1191-0.781510.12290.60927.5965-0.15470.2126-0.22980.21260.2127-0.4395-0.2298-0.4395-0.058-0.38080.1225-0.2922-0.1779-0.0161-0.2927-151.455249.7461-43.6552
292.95532.26661.71778.7857.7139.0693-0.1567-0.1804-0.1342-0.18040.06560.015-0.13420.0150.0911-0.14820.1331-0.2115-0.23380.0837-0.2283-148.484139.306-54.8278
301.5105-4.3953-1.968910.69425.584614.439-0.36940.30940.95630.30940.31210.52070.95630.52070.05730.12950.125-0.0834-0.18760.0834-0.0465-148.125820.9055-63.3057
3117.5695-0.2332-4.90374.39613.89024.83730.2173-0.6018-0.3984-0.6018-0.1401-1.4869-0.3984-1.4869-0.07720.6968-0.0090.12560.0053-0.15340.1153-160.9731.1423-52.0148
323.12470.07790.26583.24950.55323.6944-0.0183-0.20120.0211-0.20120.1216-0.92670.0211-0.9267-0.10320.24460.2117-0.02370.19630.21230.6079-173.660817.7693-3.1434
337.04972.03023.58479.27170.400713.4098-0.3108-1.5081-0.0707-1.50810.2471-0.6484-0.0707-0.64840.06370.5830.1383-0.41520.20360.11130.5146-171.391126.054-23.6851
343.7861.30551.5193.994-0.06034.4637-0.2266-0.1533-0.6541-0.15330.1426-0.417-0.6541-0.4170.0840.59350.2663-0.1016-0.27130.0970.1558-155.813743.0913-9.6329
355.29220.5364-0.43364.4742-0.99941.8787-0.22691.0327-0.56281.03270.1135-0.0438-0.5628-0.04380.11330.66280.1995-0.0584-0.2597-0.1142-0.1798-144.342433.950312.8797
368.6472-6.1078-7.066412.23940.597710.5326-0.2440.7708-0.67640.7708-0.263-1.0055-0.6764-1.00550.5070.6608-0.03050.31260.5551-0.12340.6079-170.964136.526633.736
374.22861.923.33946.923-2.03295.0134-0.44260.7907-0.39140.79070.17350.3224-0.39140.32240.26910.17360.03890.0335-0.1944-0.08750.0784-122.41878.193415.8038
386.18761.31672.68764.61741.29885.3235-0.37870.1715-0.32610.17150.40040.2272-0.32610.2272-0.02180.0960.03930.1799-0.3243-0.0846-0.1917-132.22472.555910.6668
394.3198-0.72040.44245.9347-1.19495.4245-0.01750.2628-0.64020.2628-0.0795-0.164-0.6402-0.1640.0970.0368-0.03890.1347-0.28530.0349-0.076-150.4824-3.78288.8244
4012.68770.54890.73680.8793.05564.5294-0.36830.5079-0.11540.5079-0.24140.2365-0.11540.23650.60970.27270.09550.1514-0.5179-0.0164-0.6079-107.3422-9.326929.6323
417.73620.55642.99724.22870.77362.6943-0.38890.9532-0.4510.9532-0.2326-0.3971-0.451-0.39710.62150.5066-0.02670.22580.2646-0.1399-0.3058-117.2926-6.353242.1364
422.96940.59220.733415.72824.73323.1522-0.34810.12860.18970.12860.0069-0.33480.1897-0.33480.34120.0792-0.03260.3198-0.19340.0541-0.6079-113.605-20.064422.8991
4310.5442.92063.5315.6824-0.509116.6309-0.45470.80740.57530.8074-0.04090.61310.57530.61310.49560.38280.03180.3445-0.3558-0.1521-0.0418-110.9844-39.143410.5016
4418.5742.4552-1.09512.29646.089116.6309-0.1831-0.67810.1341-0.6781-0.65690.12090.13410.12090.840.3695-0.20280.3093-0.0982-0.1278-0.512-109.1653-28.26828.6678
454.33120.0888-1.715711.6489-1.053815.7344-0.21031.32821.1861.3282-0.48710.12281.1860.12280.69740.23640.00610.17180.3139-0.17920.2594-101.9021-29.092426.6602
461.7544-1.42997.95147.8146-2.13067.0864-0.09621.2184-0.91581.2184-0.2550.433-0.91580.4330.35120.45680.07610.1180.0197-0.22990.0879-62.573424.4044-4.5004
472.72063.5237-2.2523.1619-7.43851.83580.120.1004-0.78410.10040.06490.6283-0.78410.6283-0.18490.2868-0.0646-0.172-0.0776-0.103-0.1189-113.762156.959-46.7543
48-1.242-0.07493.56813.98535.46160-0.23530.78080.02290.78080.1782-1.09670.0229-1.09670.05710.213-0.2794-0.036-0.0583-0.12680.1434-132.734212.686410.7704
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1{A|1 - 326}
2X-RAY DIFFRACTION2{A|327 - 385}
3X-RAY DIFFRACTION3{A|386 - 819}
4X-RAY DIFFRACTION4{A|820 - 991}
5X-RAY DIFFRACTION5{A|992 - 1061}
6X-RAY DIFFRACTION6{A|1062 - 1140}
7X-RAY DIFFRACTION7{B|715 - 872}
8X-RAY DIFFRACTION8{B|873 - 890}
9X-RAY DIFFRACTION9{B|891 - 1047}
10X-RAY DIFFRACTION10{C|20 - 42}
11X-RAY DIFFRACTION11{C|43 - 106}
12X-RAY DIFFRACTION12{C|107 - 123}
13X-RAY DIFFRACTION13{C|124 - 150}
14X-RAY DIFFRACTION14{C|151 - 174}
15X-RAY DIFFRACTION15{C|175 - 194}
16X-RAY DIFFRACTION16{C|195 - 218}
17X-RAY DIFFRACTION17{C|219 - 243}
18X-RAY DIFFRACTION18{C|244 - 267}
19X-RAY DIFFRACTION19{D|1 - 385}
20X-RAY DIFFRACTION20{D|386 - 856}
21X-RAY DIFFRACTION21{D|857 - 1140}
22X-RAY DIFFRACTION22{E|715 - 740}
23X-RAY DIFFRACTION23{E|741 - 768}
24X-RAY DIFFRACTION24{E|769 - 872}
25X-RAY DIFFRACTION25{E|873 - 890}
26X-RAY DIFFRACTION26{E|891 - 1010}
27X-RAY DIFFRACTION27{E|1011 - 1047}
28X-RAY DIFFRACTION28{F|20 - 135}
29X-RAY DIFFRACTION29{F|136 - 218}
30X-RAY DIFFRACTION30{F|219 - 243}
31X-RAY DIFFRACTION31{F|244 - 267}
32X-RAY DIFFRACTION32{G|1 - 236}
33X-RAY DIFFRACTION33{G|237 - 289}
34X-RAY DIFFRACTION34{G|290 - 819}
35X-RAY DIFFRACTION35{G|820 - 1099}
36X-RAY DIFFRACTION36{G|1100 - 1140}
37X-RAY DIFFRACTION37{H|715 - 794}
38X-RAY DIFFRACTION38{H|795 - 890}
39X-RAY DIFFRACTION39{H|891 - 1047}
40X-RAY DIFFRACTION40{I|20 - 106}
41X-RAY DIFFRACTION41{I|107 - 135}
42X-RAY DIFFRACTION42{I|136 - 218}
43X-RAY DIFFRACTION43{I|219 - 233}
44X-RAY DIFFRACTION44{I|234 - 243}
45X-RAY DIFFRACTION45{I|244 - 267}
46X-RAY DIFFRACTION46{B|1101 - 1101}
47X-RAY DIFFRACTION47{E|1101 - 1101}
48X-RAY DIFFRACTION48{H|1101 - 1101}

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