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- PDB-6mc1: Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethy... -

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Basic information

Entry
Database: PDB / ID: 6mc1
TitleStructure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
ComponentsDual specificity protein phosphatase 10
KeywordsHydrolase/Hydrolase Inhibitor / phosphatase / protein-tyrosine phosphatase / dual specificity phosphatase / phosphatase-inhibitor complex / HYDROLASE-HYDROLASE Inhibitor complex
Function / homology
Function and homology information


negative regulation of epithelium regeneration / MAP kinase phosphatase activity / protein tyrosine/threonine phosphatase activity / MAP kinase tyrosine phosphatase activity / MAP kinase tyrosine/serine/threonine phosphatase activity / regulation of adaptive immune response / regulation of brown fat cell differentiation / negative regulation of epithelial cell migration / negative regulation of p38MAPK cascade / negative regulation of oligodendrocyte differentiation ...negative regulation of epithelium regeneration / MAP kinase phosphatase activity / protein tyrosine/threonine phosphatase activity / MAP kinase tyrosine phosphatase activity / MAP kinase tyrosine/serine/threonine phosphatase activity / regulation of adaptive immune response / regulation of brown fat cell differentiation / negative regulation of epithelial cell migration / negative regulation of p38MAPK cascade / negative regulation of oligodendrocyte differentiation / Signaling by MAPK mutants / RAF-independent MAPK1/3 activation / JUN kinase binding / histone H2AXS139 phosphatase activity / RNA polymerase II CTD heptapeptide repeat Y1 phosphatase activity / RNA polymerase II CTD heptapeptide repeat T4 phosphatase activity / RNA polymerase II CTD heptapeptide repeat S2 phosphatase activity / RNA polymerase II CTD heptapeptide repeat S7 phosphatase activity / MAP kinase serine/threonine phosphatase activity / myosin phosphatase activity / calmodulin-dependent protein phosphatase activity / RNA polymerase II CTD heptapeptide repeat S5 phosphatase activity / dephosphorylation / negative regulation of stress-activated MAPK cascade / negative regulation of JNK cascade / positive regulation of regulatory T cell differentiation / mitogen-activated protein kinase p38 binding / protein-serine/threonine phosphatase / phosphatase activity / oligodendrocyte differentiation / protein tyrosine phosphatase activity, metal-dependent / histone H2AXY142 phosphatase activity / negative regulation of respiratory burst involved in inflammatory response / non-membrane spanning protein tyrosine phosphatase activity / stress-activated MAPK cascade / protein-tyrosine-phosphatase / negative regulation of cell migration / negative regulation of ERK1 and ERK2 cascade / negative regulation of epithelial cell proliferation / Negative regulation of MAPK pathway / response to lipopolysaccharide / signal transduction / nucleoplasm / nucleus / cytosol / cytoplasm
Similarity search - Function
Mitogen-activated protein (MAP) kinase phosphatase / Dual specificity phosphatase, catalytic domain / Dual specificity phosphatase, catalytic domain / Dual specificity phosphatase, catalytic domain / Rhodanese Homology Domain / Dual specificity protein phosphatase domain profile. / Dual specificity protein phosphatase domain / Rhodanese-like domain / Rhodanese domain profile. / Rhodanese-like domain superfamily ...Mitogen-activated protein (MAP) kinase phosphatase / Dual specificity phosphatase, catalytic domain / Dual specificity phosphatase, catalytic domain / Dual specificity phosphatase, catalytic domain / Rhodanese Homology Domain / Dual specificity protein phosphatase domain profile. / Dual specificity protein phosphatase domain / Rhodanese-like domain / Rhodanese domain profile. / Rhodanese-like domain superfamily / Rhodanese-like domain / Tyrosine specific protein phosphatases active site. / Protein-tyrosine phosphatase, active site / Tyrosine-specific protein phosphatases domain / Tyrosine specific protein phosphatases domain profile. / Protein-tyrosine phosphatase-like
Similarity search - Domain/homology
ACETATE ION / Chem-CJA / 2,3-DIHYDROXY-1,4-DITHIOBUTANE / Dual specificity protein phosphatase 10
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsGannam, Z.T.K. / Anderson, K.S. / Bennett, A.M. / Lolis, E.
Funding support United States, 2items
OrganizationGrant numberCountry
Department of Health & Human Services (HHS)5T32AI055403-12 United States
National Institutes of Health/National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIH/NIAMS)AR066003 United States
CitationJournal: Sci.Signal. / Year: 2020
Title: An allosteric site on MKP5 reveals a strategy for small-molecule inhibition.
Authors: Gannam, Z.T.K. / Min, K. / Shillingford, S.R. / Zhang, L. / Herrington, J. / Abriola, L. / Gareiss, P.C. / Pantouris, G. / Tzouvelekis, A. / Kaminski, N. / Zhang, X. / Yu, J. / Jamali, H. / ...Authors: Gannam, Z.T.K. / Min, K. / Shillingford, S.R. / Zhang, L. / Herrington, J. / Abriola, L. / Gareiss, P.C. / Pantouris, G. / Tzouvelekis, A. / Kaminski, N. / Zhang, X. / Yu, J. / Jamali, H. / Ellman, J.A. / Lolis, E. / Anderson, K.S. / Bennett, A.M.
History
DepositionAug 30, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 19, 2020Provider: repository / Type: Initial release
Revision 1.1Sep 2, 2020Group: Database references / Category: citation / citation_author
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.title / _citation.year
Revision 1.2Sep 9, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.pdbx_database_id_PubMed ..._citation.journal_volume / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.3Oct 11, 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 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Dual specificity protein phosphatase 10
B: Dual specificity protein phosphatase 10
C: Dual specificity protein phosphatase 10
D: Dual specificity protein phosphatase 10
E: Dual specificity protein phosphatase 10
F: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)107,71718
Polymers104,7006
Non-polymers3,01812
Water00
1
A: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,8152
Polymers17,4501
Non-polymers3651
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)18,0284
Polymers17,4501
Non-polymers5783
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,9693
Polymers17,4501
Non-polymers5192
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,9693
Polymers17,4501
Non-polymers5192
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,9693
Polymers17,4501
Non-polymers5192
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,9693
Polymers17,4501
Non-polymers5192
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)66.110, 129.390, 83.310
Angle α, β, γ (deg.)90.000, 91.810, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 320 through 333 or (resid 334...
21(chain B and ((resid 320 through 321 and (name N...
31(chain C and ((resid 320 through 321 and (name N...
41(chain D and (resid 320 through 333 or (resid 334...
51(chain E and ((resid 320 through 321 and (name N...
61(chain F and ((resid 320 through 321 and (name N...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ALAALAASNASN(chain A and (resid 320 through 333 or (resid 334...AA320 - 3335 - 18
12GLUGLUGLUGLU(chain A and (resid 320 through 333 or (resid 334...AA33419
13ALAALACJACJA(chain A and (resid 320 through 333 or (resid 334...AA - G320 - 5005
14ALAALACJACJA(chain A and (resid 320 through 333 or (resid 334...AA - G320 - 5005
15ALAALACJACJA(chain A and (resid 320 through 333 or (resid 334...AA - G320 - 5005
16ALAALACJACJA(chain A and (resid 320 through 333 or (resid 334...AA - G320 - 5005
21ALAALAGLUGLU(chain B and ((resid 320 through 321 and (name N...BB320 - 3215 - 6
22ALAALAACTACT(chain B and ((resid 320 through 321 and (name N...BB - J320 - 5025
23ALAALAACTACT(chain B and ((resid 320 through 321 and (name N...BB - J320 - 5025
24ALAALAACTACT(chain B and ((resid 320 through 321 and (name N...BB - J320 - 5025
25ALAALAACTACT(chain B and ((resid 320 through 321 and (name N...BB - J320 - 5025
31ALAALAGLUGLU(chain C and ((resid 320 through 321 and (name N...CC320 - 3215 - 6
32METMETDTTDTT(chain C and ((resid 320 through 321 and (name N...CC - L319 - 5014
33METMETDTTDTT(chain C and ((resid 320 through 321 and (name N...CC - L319 - 5014
34METMETDTTDTT(chain C and ((resid 320 through 321 and (name N...CC - L319 - 5014
35METMETDTTDTT(chain C and ((resid 320 through 321 and (name N...CC - L319 - 5014
41ALAALAASNASN(chain D and (resid 320 through 333 or (resid 334...DD320 - 3335 - 18
42GLUGLUGLUGLU(chain D and (resid 320 through 333 or (resid 334...DD33419
43ALAALADTTDTT(chain D and (resid 320 through 333 or (resid 334...DD - N320 - 5015
44ALAALADTTDTT(chain D and (resid 320 through 333 or (resid 334...DD - N320 - 5015
45ALAALADTTDTT(chain D and (resid 320 through 333 or (resid 334...DD - N320 - 5015
46ALAALADTTDTT(chain D and (resid 320 through 333 or (resid 334...DD - N320 - 5015
51ALAALAGLUGLU(chain E and ((resid 320 through 321 and (name N...EE320 - 3215 - 6
52ALAALADTTDTT(chain E and ((resid 320 through 321 and (name N...EE - P320 - 5015
53ALAALADTTDTT(chain E and ((resid 320 through 321 and (name N...EE - P320 - 5015
54ALAALADTTDTT(chain E and ((resid 320 through 321 and (name N...EE - P320 - 5015
55ALAALADTTDTT(chain E and ((resid 320 through 321 and (name N...EE - P320 - 5015
61ALAALAGLUGLU(chain F and ((resid 320 through 321 and (name N...FF320 - 3215 - 6
62ALAALADTTDTT(chain F and ((resid 320 through 321 and (name N...FF - R320 - 5015
63ALAALADTTDTT(chain F and ((resid 320 through 321 and (name N...FF - R320 - 5015
64ALAALADTTDTT(chain F and ((resid 320 through 321 and (name N...FF - R320 - 5015
65ALAALADTTDTT(chain F and ((resid 320 through 321 and (name N...FF - R320 - 5015

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Components

#1: Protein
Dual specificity protein phosphatase 10 / Mitogen-activated protein kinase phosphatase 5 / MKP-5


Mass: 17449.961 Da / Num. of mol.: 6 / Fragment: UNP residues 320-467
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: DUSP10, MKP5 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q9Y6W6, protein-serine/threonine phosphatase, protein-tyrosine-phosphatase
#2: Chemical
ChemComp-CJA / 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one


Mass: 364.549 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C17H20N2OS3
#3: Chemical
ChemComp-DTT / 2,3-DIHYDROXY-1,4-DITHIOBUTANE / 1,4-DITHIOTHREITOL


Mass: 154.251 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C4H10O2S2
#4: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.4 Å3/Da / Density % sol: 63.84 % / Description: thin plate
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 25% PEG 3350, 200 mM ammonium acetate, 100 mM HEPES

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.979 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Jul 15, 2016
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 2.7→48.707 Å / Num. obs: 38356 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 3.707 % / Biso Wilson estimate: 45.56 Å2 / CC1/2: 0.982 / Rmerge(I) obs: 0.201 / Rrim(I) all: 0.235 / Χ2: 1.019 / Net I/σ(I): 7.91
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
2.7-2.773.7451.2841.4928310.5231.49999.8
2.77-2.853.7481.1711.6527410.5461.36899.6
2.85-2.933.7320.971226750.6471.13599.5
2.93-3.023.7250.7972.4826180.7310.93199.6
3.02-3.123.7520.695324960.7150.81299.5
3.12-3.233.7820.5454.2724580.8020.63799.6
3.23-3.353.7990.4255.623570.8570.49699.7
3.35-3.493.7740.3616.522850.8770.42299.8
3.49-3.643.7970.2697.8521590.9250.31599.9
3.64-3.823.7250.2049.4120810.9520.23999.9
3.82-4.023.6940.15411.1119980.9720.18199.7
4.02-4.273.6570.1212.6518620.9820.14199.7
4.27-4.563.5830.09614.0817670.9890.11399.5
4.56-4.933.5330.08514.9116450.990.199.7
4.93-5.43.630.08514.4715120.9910.10199.6
5.4-6.043.6140.09113.5413850.9890.10799.9
6.04-6.973.70.08813.9812160.990.10399.8
6.97-8.543.6090.05817.4810280.9960.06899.6
8.54-12.073.5620.03824.027990.9970.04599.9
12.07-48.7073.3840.03823.254430.9980.04598

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Processing

Software
NameVersionClassification
PHENIX1.12_2829refinement
XSCALEdata scaling
PDB_EXTRACT3.22data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1zzw

1zzw


Resolution: 2.7→48.707 Å / SU ML: 0.45 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.21
RfactorNum. reflection% reflectionSelection details
Rfree0.2272 2002 5.22 %Random selection
Rwork0.188 ---
obs0.1901 38346 99.67 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 144.2 Å2 / Biso mean: 50.2663 Å2 / Biso min: 17.43 Å2
Refinement stepCycle: final / Resolution: 2.7→48.707 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7110 0 182 0 7292
Biso mean--66.14 --
Num. residues----881
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0057456
X-RAY DIFFRACTIONf_angle_d0.86310087
X-RAY DIFFRACTIONf_chiral_restr0.0521089
X-RAY DIFFRACTIONf_plane_restr0.0061296
X-RAY DIFFRACTIONf_dihedral_angle_d11.0884431
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A4263X-RAY DIFFRACTION7.364TORSIONAL
12B4263X-RAY DIFFRACTION7.364TORSIONAL
13C4263X-RAY DIFFRACTION7.364TORSIONAL
14D4263X-RAY DIFFRACTION7.364TORSIONAL
15E4263X-RAY DIFFRACTION7.364TORSIONAL
16F4263X-RAY DIFFRACTION7.364TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.7-2.76750.37441470.329325852732100
2.7675-2.84230.35381430.323225712714100
2.8423-2.92590.34731380.30312575271399
2.9259-3.02040.3541420.305925992741100
3.0204-3.12830.35991370.29072570270799
3.1283-3.25350.26251430.232325862729100
3.2535-3.40160.2911430.20626002743100
3.4016-3.58080.23241420.196326022744100
3.5808-3.80510.22031410.172525862727100
3.8051-4.09880.20041430.147726072750100
4.0988-4.5110.17681460.131125922738100
4.511-5.16310.12891400.127526212761100
5.1631-6.50250.18771490.159526052754100
6.5025-48.71520.18441480.148826452793100
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)
12.2062-3.9619-0.76378.18642.92143.0006-0.1875-0.1812-0.41590.12020.4964-0.4491-0.34290.4001-0.32260.4388-0.0442-0.03510.4317-0.03830.363682.7056-94.680714.1384
23.87380.7144-2.37863.00712.05795.30360.2663-0.6490.20120.2947-0.1259-0.3332-0.26330.291-0.42840.46850.0078-0.0410.31270.02990.307187.4224-101.572814.5096
32.00670.35681.68464.9797-2.2683.47330.215-1.3082-0.39350.136-0.64960.1889-0.0816-0.05220.04340.4640.0321-0.03070.2701-0.06660.312688.9612-108.648514.9824
44.09630.042.62314.365-1.41228.17280.0672-0.0824-0.1704-0.07740.0690.31470.2982-0.2074-0.19860.2685-0.0397-0.00210.2682-0.01650.34876.1818-105.73784.4017
53.2615-1.59351.95583.7806-0.9325.11730.0747-0.08380.36450.33460.12660.1314-0.4016-0.6756-0.20770.38050.00490.05580.3421-0.00110.2973.9698-94.62216.9086
64.85726.4629-5.0339.6913-6.69025.2487-0.27460.96530.0773-0.44830.56421.03620.0607-0.9507-0.16740.4124-0.0793-0.00330.4321-0.01080.397266.3655-99.7166-3.5158
74.37082.6332-2.17233.5059-3.43893.3539-0.38210.3540.0025-0.6340.35640.29770.4569-0.39550.13940.3181-0.0113-0.01920.44630.01760.570458.0815-78.2142-25.7732
84.872.91913.63063.3209-0.50627.3040.3530.15630.26660.051-0.05910.3068-0.0776-0.15-0.33840.34840.0617-0.01580.268-0.03790.552260.2788-70.7047-16.9939
90.9385-0.44351.43576.4449-2.62348.2059-0.0738-0.1558-0.0034-0.0462-0.00910.32720.4801-0.24280.00150.23540.03390.0110.3571-0.0070.481860.3197-83.461-13.305
104.8659-0.3386-4.77695.04090.76694.78080.334-0.72591.1111.30370.2337-0.0074-0.18150.2046-0.38330.460.03480.08890.552-0.06450.592464.7015-78.4844-1.0347
115.2754-4.1191-5.87078.64736.08816.9550.75690.28450.17940.13610.3834-0.9258-0.28740.5532-1.47140.32630.0089-0.04410.5555-0.02840.3917107.344-91.2991-17.2459
122.55831.6549-2.29266.6454-4.26433.6255-0.00650.6146-0.1983-0.4299-0.078-0.65190.29670.1520.29710.29560.0598-0.05820.49690.02640.3573103.2971-91.4271-21.2972
133.59343.68741.5998.5061-1.9943.77861.50621.69070.603-1.2271-0.6652-0.24730.59521.3251-1.290.70590.1110.150.60670.04490.5815106.4796-100.9797-24.4063
144.48110.41031.88612.1622-3.30738.3840.01770.2255-0.416-0.4072-0.1456-0.1030.67340.13340.14690.3131-0.0376-0.03450.2276-0.06660.271996.3317-92.7366-25.6713
152.7245-0.7946-1.77687.29280.43144.1337-0.29220.0029-0.0677-0.67490.51440.08930.00610.2545-0.18890.2351-0.0194-0.12350.3289-0.00520.329391.5359-88.4361-25.3863
166.9432-4.19582.30092.5826-1.86344.4611-0.3665-0.832-0.9430.31010.96351.06870.8433-0.8245-0.44850.4574-0.02950.08540.38690.06220.351988.1795-92.8225-13.7686
173.96360.8618-0.05799.40872.49955.5127-0.2773-0.20840.0866-0.25110.0588-0.29410.03020.2625-0.19350.19660.0211-0.0010.2121-0.09030.375898.9187-90.1223-20.5292
183.7076-1.65221.35226.62174.32827.5752-0.1472-0.2132-0.23030.19430.16280.40121.03380.0809-0.09610.204-0.0123-0.00910.2515-0.020.287794.274-85.5723-11.4202
193.1655-0.07690.03897.6581.44796.130.0869-0.1423-0.00270.98610.2249-0.51450.17050.5604-0.31990.37880.0046-0.04520.2742-0.03210.3502101.6647-81.5299-8.727
206.51636.743-5.61788.1574-4.80056.14460.7735-0.24691.38651.37750.14210.6813-1.2056-0.4871-0.49080.37040.0338-0.01710.3995-0.05520.436388.2356-77.451-7.0495
212.03670.61670.70453.2096-0.03014.4583-0.15530.6965-0.3153-1.0456-0.0956-0.58150.00270.79250.28930.44890.0820.09980.61070.07460.590281.7452-59.4681-35.294
226.7451-3.41030.01786.3334-0.29545.6571-0.44370.0831-0.8242-0.10110.66140.45080.3283-0.3366-0.27420.26960.0241-0.0310.38720.17860.543575.4603-66.6042-28.0136
232.4054-2.172-0.96578.69580.11944.7499-0.0422-1.2968-0.39520.67820.3674-0.0373-0.3197-0.3909-0.38180.54160.10140.00920.42270.15120.373673.4409-52.5403-22.6618
244.8911-1.0473-0.47977.40380.30562.32430.0085-0.05570.3839-0.34080.0809-0.3857-0.2208-0.087-0.09470.33290.07840.02690.47060.15180.358875.6009-47.2305-32.9378
255.68081.7415.84796.7987-0.55168.3411-0.1292-0.83381.32860.69370.01210.7522-0.7783-1.1331-0.06080.48510.19520.10460.66830.06730.519468.4793-39.398-24.4263
268.0089-2.04275.7574.0003-1.00839.52390.25380.65030.4641-0.7965-0.2542-0.12740.03830.5787-0.10950.6322-0.06480.04980.40020.07040.32185.6716-86.0217-50.0652
275.6015-1.29925.24759.33420.95576.13940.27330.4547-0.5507-1.32510.6281-1.0003-1.66140.3157-0.89081.1023-0.2530.00730.86230.31170.849293.0371-77.9165-51.0625
287.7943-0.9791.88715.6421-3.29246.77190.0210.16860.3323-0.9172-0.036-0.16390.147-0.46860.06270.5088-0.0979-0.01190.3113-0.08150.250288.2539-84.3475-40.585
294.8059-0.3165-1.04874.3048-4.94566.2073-0.06850.65480.61990.0854-0.409-0.7113-0.23850.05360.32230.55580.0316-0.07120.26540.00240.446990.5912-78.6698-37.4554
302.8489-1.94432.77222.57970.61447.8703-0.0289-0.4494-0.4117-0.13610.0212-0.48610.22520.17290.19470.4824-0.09850.07980.3207-0.01280.378479.4553-97.5567-34.3585
316.59352.6815-1.47265.3083-4.71674.4097-0.1988-0.53831.22831.1216-0.2430.3676-1.2171-1.39130.14560.73740.126-0.07260.5951-0.18360.487374.3512-81.4191-38.619
325.39950.99391.57785.03131.01115.5871-0.25170.1620.212-0.38640.11520.4725-0.1857-0.3560.19580.40440.0188-0.01640.283-0.04220.286875.5849-90.8761-48.1235
334.2761-0.01973.89513.8517-2.98887.0939-0.4894-1.1266-0.51630.60570.29431.07930.0376-1.2948-0.22450.4229-0.03280.0030.6714-0.09850.443865.9522-96.3986-40.6524
349.24210.0718-0.48129.1508-7.56856.69290.07640.26130.30950.6904-0.19150.8336-0.3382-0.65230.16250.5328-0.04050.02230.354-0.13860.474490.8445-51.54541.8521
352.37892.8284-1.55513.9504-0.12537.01490.5096-0.10550.50270.3351-0.2210.6495-0.9198-0.0083-0.55770.4355-0.02690.0820.2636-0.06240.448595.9678-44.87972.8081
365.6381-0.9709-3.91894.32243.59056.38270.20230.00650.66910.1247-0.2598-0.4114-1.2597-0.078-0.36060.493-0.0380.04290.3329-0.03460.3729101.3964-40.89245.2574
377.6649-3.3606-2.45893.62813.36193.35530.02170.8329-0.1571-1.3661-0.1971-0.4178-0.28290.0640.080.581-0.0510.07510.3391-0.09130.4132107.9977-57.0745-8.0571
387.8811-5.4629-5.85384.80995.10125.56650.0289-1.1811-0.51722.07380.0984-1.05080.37440.7015-0.0890.8201-0.1531-0.11250.51370.02330.4728105.5259-56.34278.8349
394.13822.0227-0.21777.48571.28932.860.0424-0.1435-0.10150.1443-0.03520.42880.3694-0.31020.07240.3858-0.0223-0.00040.3-0.04130.300295.9259-61.54760.9917
403.49972.9534-4.51138.1539-3.08216.58440.2491-0.2271-0.75040.4158-0.6472-0.45431.02051.21860.61550.5567-0.0847-0.05430.4931-0.08080.4668106.6666-70.2725-0.4151
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 320 through 339 )A320 - 339
2X-RAY DIFFRACTION2chain 'A' and (resid 340 through 362 )A340 - 362
3X-RAY DIFFRACTION3chain 'A' and (resid 363 through 372 )A363 - 372
4X-RAY DIFFRACTION4chain 'A' and (resid 373 through 400 )A373 - 400
5X-RAY DIFFRACTION5chain 'A' and (resid 401 through 448 )A401 - 448
6X-RAY DIFFRACTION6chain 'A' and (resid 449 through 466 )A449 - 466
7X-RAY DIFFRACTION7chain 'B' and (resid 320 through 362 )B320 - 362
8X-RAY DIFFRACTION8chain 'B' and (resid 363 through 400 )B363 - 400
9X-RAY DIFFRACTION9chain 'B' and (resid 401 through 448 )B401 - 448
10X-RAY DIFFRACTION10chain 'B' and (resid 449 through 467 )B449 - 467
11X-RAY DIFFRACTION11chain 'C' and (resid 319 through 326 )C319 - 326
12X-RAY DIFFRACTION12chain 'C' and (resid 327 through 339 )C327 - 339
13X-RAY DIFFRACTION13chain 'C' and (resid 340 through 345 )C340 - 345
14X-RAY DIFFRACTION14chain 'C' and (resid 346 through 362 )C346 - 362
15X-RAY DIFFRACTION15chain 'C' and (resid 363 through 383 )C363 - 383
16X-RAY DIFFRACTION16chain 'C' and (resid 384 through 400 )C384 - 400
17X-RAY DIFFRACTION17chain 'C' and (resid 401 through 412 )C401 - 412
18X-RAY DIFFRACTION18chain 'C' and (resid 413 through 426 )C413 - 426
19X-RAY DIFFRACTION19chain 'C' and (resid 427 through 448 )C427 - 448
20X-RAY DIFFRACTION20chain 'C' and (resid 449 through 466 )C449 - 466
21X-RAY DIFFRACTION21chain 'D' and (resid 320 through 353 )D320 - 353
22X-RAY DIFFRACTION22chain 'D' and (resid 354 through 372 )D354 - 372
23X-RAY DIFFRACTION23chain 'D' and (resid 373 through 400 )D373 - 400
24X-RAY DIFFRACTION24chain 'D' and (resid 401 through 448 )D401 - 448
25X-RAY DIFFRACTION25chain 'D' and (resid 449 through 465 )D449 - 465
26X-RAY DIFFRACTION26chain 'E' and (resid 320 through 339 )E320 - 339
27X-RAY DIFFRACTION27chain 'E' and (resid 340 through 345 )E340 - 345
28X-RAY DIFFRACTION28chain 'E' and (resid 346 through 362 )E346 - 362
29X-RAY DIFFRACTION29chain 'E' and (resid 363 through 372 )E363 - 372
30X-RAY DIFFRACTION30chain 'E' and (resid 373 through 383 )E373 - 383
31X-RAY DIFFRACTION31chain 'E' and (resid 384 through 400 )E384 - 400
32X-RAY DIFFRACTION32chain 'E' and (resid 401 through 448 )E401 - 448
33X-RAY DIFFRACTION33chain 'E' and (resid 449 through 464 )E449 - 464
34X-RAY DIFFRACTION34chain 'F' and (resid 320 through 339 )F320 - 339
35X-RAY DIFFRACTION35chain 'F' and (resid 340 through 362 )F340 - 362
36X-RAY DIFFRACTION36chain 'F' and (resid 363 through 372 )F363 - 372
37X-RAY DIFFRACTION37chain 'F' and (resid 373 through 383 )F373 - 383
38X-RAY DIFFRACTION38chain 'F' and (resid 384 through 400 )F384 - 400
39X-RAY DIFFRACTION39chain 'F' and (resid 401 through 448 )F401 - 448
40X-RAY DIFFRACTION40chain 'F' and (resid 449 through 466 )F449 - 466

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