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- PDB-7un4: Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethy... -

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Basic information

Entry
Database: PDB / ID: 7un4
TitleStructure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
ComponentsDual specificity protein phosphatase 10
KeywordsHYDROLASE/INHIBITOR / phosphatase / protein-tyrosine phosphatase / dual specificity phosphatase / phosphatase-inhibitor complex / HYDROLASE-INHIBITOR complex
Function / homology
Function and homology information


negative regulation of epithelium regeneration / MAP kinase phosphatase activity / MAP kinase tyrosine phosphatase activity / protein tyrosine/threonine phosphatase activity / regulation of adaptive immune response / MAP kinase tyrosine/serine/threonine phosphatase activity / regulation of brown fat cell differentiation / negative regulation of p38MAPK cascade / negative regulation of epithelial cell migration / peptidyl-threonine dephosphorylation ...negative regulation of epithelium regeneration / MAP kinase phosphatase activity / MAP kinase tyrosine phosphatase activity / protein tyrosine/threonine phosphatase activity / regulation of adaptive immune response / MAP kinase tyrosine/serine/threonine phosphatase activity / regulation of brown fat cell differentiation / negative regulation of p38MAPK cascade / negative regulation of epithelial cell migration / peptidyl-threonine dephosphorylation / Signaling by MAPK mutants / negative regulation of oligodendrocyte differentiation / negative regulation of JUN kinase activity / RAF-independent MAPK1/3 activation / negative regulation of JNK cascade / JUN kinase binding / positive regulation of regulatory T cell differentiation / myosin phosphatase activity / mitogen-activated protein kinase p38 binding / peptidyl-tyrosine dephosphorylation involved in inactivation of protein kinase activity / protein-serine/threonine phosphatase / oligodendrocyte differentiation / phosphatase activity / negative regulation of respiratory burst involved in inflammatory response / stress-activated MAPK cascade / dephosphorylation / negative regulation of cell migration / protein-tyrosine-phosphatase / negative regulation of ERK1 and ERK2 cascade / Negative regulation of MAPK pathway / negative regulation of epithelial cell proliferation / response to lipopolysaccharide / 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 / Dual specificity protein phosphatase domain profile. / 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 / Dual specificity protein phosphatase domain profile. / 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
Chem-NVF / 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. / Jamali, H. / Lolis, E. / Anderson, K.S. / Ellman, J.A. / Bennett, A.M.
Funding support United States, 4items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIH/NIAMS)AR66003 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM122473 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)AI055403 United States
National Institutes of Health/National Institute on Minority Health and Health Disparities (NIH/NIMHD)MD122473 United States
CitationJournal: Eur.J.Med.Chem. / Year: 2022
Title: Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Authors: Gannam, Z.T.K. / Jamali, H. / Kweon, O.S. / Herrington, J. / Shillingford, S.R. / Papini, C. / Gentzel, E. / Lolis, E. / Bennett, A.M. / Ellman, J.A. / Anderson, K.S.
History
DepositionApr 8, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 5, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._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)106,61112
Polymers104,7006
Non-polymers1,9116
Water0
1
A: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7682
Polymers17,4501
Non-polymers3181
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7682
Polymers17,4501
Non-polymers3181
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7682
Polymers17,4501
Non-polymers3181
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7682
Polymers17,4501
Non-polymers3181
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7682
Polymers17,4501
Non-polymers3181
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7682
Polymers17,4501
Non-polymers3181
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)65.262, 130.756, 83.598
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61

NCS domain segments:

Ens-ID: 1 / Beg auth comp-ID: THR / Beg label comp-ID: THR / End auth comp-ID: ASN / End label comp-ID: ASN / Auth seq-ID: 323 - 464 / Label seq-ID: 8 - 149

Dom-IDComponent-IDSelection detailsAuth asym-IDLabel asym-ID
11(chain 'A' and (resid 323 through 340 or (resid 341...AA
22(chain 'B' and (resid 323 through 340 or (resid 341...BB
33(chain 'C' and (resid 323 through 427 or (resid 428...CC
44(chain 'D' and (resid 323 through 340 or (resid 341...DD
55(chain 'E' and (resid 323 through 340 or (resid 341...EE
66(chain 'F' and (resid 323 through 340 or (resid 341...FF

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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 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q9Y6W6, protein-serine/threonine phosphatase, protein-tyrosine-phosphatase
#2: Chemical
ChemComp-NVF / 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one


Mass: 318.457 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C16H18N2OS2 / Feature type: SUBJECT OF INVESTIGATION
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: 3.48 Å3/Da / Density % sol: 64.7 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: 100 mM Tris, pH 8.5, 200 mM ammonium acetate, 20% w/v PEG3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.9798 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 9, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9798 Å / Relative weight: 1
ReflectionResolution: 2.7→47.87 Å / Num. obs: 32190 / % possible obs: 82.4 % / Redundancy: 1.63 % / CC1/2: 0.997 / Net I/σ(I): 6
Reflection shellResolution: 2.7→2.77 Å / Redundancy: 1.61 % / Mean I/σ(I) obs: 0.59 / Num. unique obs: 2051 / CC1/2: 0.322 / % possible all: 71.6

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Processing

Software
NameVersionClassification
Cootmodel building
PHENIX1.16_3549refinement
XDSdata reduction
PHASERphasing
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 6MC1

6mc1


Resolution: 2.7→46.19 Å / SU ML: 0.537 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 30.9298
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.263 2026 8.55 %
Rwork0.2027 21665 -
obs0.2078 23691 61.49 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 80.62 Å2
Refinement stepCycle: LAST / Resolution: 2.7→46.19 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7023 0 126 0 7149
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00277318
X-RAY DIFFRACTIONf_angle_d0.54219913
X-RAY DIFFRACTIONf_chiral_restr0.04181068
X-RAY DIFFRACTIONf_plane_restr0.00361280
X-RAY DIFFRACTIONf_dihedral_angle_d11.58754341
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7-2.770.40631540.36651620X-RAY DIFFRACTION64.04
2.77-2.840.4051690.3261852X-RAY DIFFRACTION74.14
2.84-2.930.4231740.31541768X-RAY DIFFRACTION71.69
2.93-3.020.31791580.29851729X-RAY DIFFRACTION69.02
3.02-3.130.33591510.29481674X-RAY DIFFRACTION65.6
3.13-3.250.34021620.24411666X-RAY DIFFRACTION67.5
3.25-3.40.32481500.24081613X-RAY DIFFRACTION63.99
3.4-3.580.31211580.22751538X-RAY DIFFRACTION61.52
3.58-3.810.26221270.21331450X-RAY DIFFRACTION57.3
3.81-4.10.27521290.18541447X-RAY DIFFRACTION56.87
4.1-4.510.22591190.15221275X-RAY DIFFRACTION51.48
4.51-5.160.18081240.13951310X-RAY DIFFRACTION51.69
5.16-6.50.22951270.17241363X-RAY DIFFRACTION53.67
6.5-46.190.18911240.15721360X-RAY DIFFRACTION52.92
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)
11.495595272960.9870940972121.138537388950.5400941584481.021016833334.008341200730.604551862338-0.1545025097670.622312154358-0.2413472136690.2347050901410.271617399975-0.109710268919-0.5292856727990.3118117291910.743868864757-0.0708706475754-0.07976343168570.803112170919-0.169899917790.660718597431-39.17569260957.86550739155-24.2383990873
22.64147219808-0.3875266647030.2238079098363.96748895392-3.66657029134.16615697589-0.1670663099-0.874853657335-0.2424840003630.04518559471151.101151432492.02148626938-0.370194026991-0.2318014467970.7326302972510.789041115676-0.0131979589813-0.2702722544280.8692905087540.01033223689071.01571393998-36.45491670319.86332983763-18.4928060354
33.821554123181.07369466616-1.664339659234.736654057682.090709798556.498101236870.226183285916-0.399753955394-1.01269288142-0.168837321060.01031024707870.986357006280.7068905006810.0316652173393-0.09502725481130.7281927605160.140766657939-0.2133441713240.523983491644-0.003633426189950.896026039077-31.31923523835.33296287416-16.5343605435
46.847913802555.92320503241.059992945375.56326038025-1.837028808184.59190371895-0.5494885941550.4371997939580.4642457413510.0869638322653-0.00425012145851-0.17794476226-0.2768141986720.4678470206740.4071526668050.6655652848870.0773692762021-0.07649750321250.556906058650.02520793658250.767497700658-22.604775954610.3862670682-21.5427389457
58.88362758377-1.59613765768-3.574475907564.053182766481.931757495383.44367366910.15752743191-0.151653168084-0.0780732023505-0.4986216183881.15923826298-0.06031638555090.976376847767-0.0524078214861-0.6934261183320.902985800918-0.0368498680814-0.4454569775890.6325773146950.09950480452960.990378426397-30.38835083217.75725812289-22.9884673696
64.72740332546-2.013861915220.6516682897649.14447762118-1.252371658217.294561519990.4938783643410.413975943937-0.566775729528-0.89992184471-0.1586880649050.4646580282760.0625272816934-0.652030861674-0.5723505946610.6547673847440.0176845500117-0.07613942651550.6535259121320.02883473957690.635373974791-31.82486168717.2537554848-32.2797692537
74.99323408496-5.27359811376-5.857049806996.769618785185.887679281829.188489827831.03912081355-0.0005137143018931.87573133415-1.093237271220.0343077498885-1.95193268987-0.7815655748610.150730053952-0.7531623643830.8692959458390.0854282688513-0.1383610098970.6884753694890.03630490229460.987211245072-21.537762836922.9365424147-34.8509134604
82.583078629914.323349274580.6432915712138.26078321209-0.2174860241330.696299776947-0.6728648050110.7162460427451.583782557010.4445192678620.6093016600120.5020742523990.109814023139-0.7110927310960.3762015917820.7605655182620.0341061974505-0.0397524881190.7820192583730.06848242380950.49603200456-16.62115676795.43517822766-56.5923046792
97.582305911140.929743638418-6.026158156365.520965153860.7251987067095.23356804042-1.27707418457-0.480323923245-1.147788357092.461424759530.04511797210070.004603976023791.07683696775-1.72859521785-0.04524341991090.7684480436310.22633976428-0.1469585425331.27496704924-0.2618015641960.670906228787-22.69349238331.91850649413-64.6731563218
103.67910765622-3.361920957492.729724313314.82127309325-3.452564090362.688206401921.207236871060.671916417416-0.229528069799-0.1463978521420.3540565542410.06447334272180.3769038640081.215494311980.7393516073060.81311900771-0.260001551159-0.0874461755270.481256632640.1246793887380.515388800757-16.3294732635-3.16192875081-58.8528171314
112.3299303204-1.36133110841-0.7837582134414.025123059295.394275458938.104595546240.3389535061150.990499805469-0.729136154760.311453135931-0.427700078625-0.253920181037-0.596010128703-1.227883679490.08785227733120.706673862112-0.04275000304950.1433124246560.895402833158-0.01624208700010.55234211598-25.0207053073-5.43020548503-53.7284390068
127.843080776334.864792811734.171921080038.505356825246.129384934222.098492736041.7543070136-1.01076660291-0.9607480018671.02218804586-0.221263006232-0.4138160125952.57224308385-1.6227764733-0.1154401395740.7190203778710.022533667273-0.1396395373440.7466317865550.0610071476380.606195080537-16.137751374-4.15450971531-42.3268506248
137.31877972559-0.8024038980370.1806776568673.999275281972.683238646471.717513703280.03479613916110.720626247812-1.087832780830.131965606313-0.299642986352-1.582143171920.6250217902651.069625935150.3875797375110.6636561982590.002291750382750.1105834208260.6102932260290.06293617443920.683363308854-7.44994838437-7.4741301442-50.1075429252
146.253638772752.089809369232.911894428525.85656512517-1.676220840918.13318222204-0.675354919680.512941796950.3573714753290.005136063708370.132101485127-0.479885505463-0.2549352987920.6070807754560.5333001628920.640876509305-0.00846718810995-0.0870000016020.4606040122970.02540458360170.580289661101-10.13873396810.579786103033-51.2423592262
158.634688991451.779117115171.040927145162.14354798158-1.520756806392.59036120710.1785973502320.667431175123-1.23868377529-0.1051952067510.108292207843-0.5321422702090.7018608249760.934206896018-0.2285895425160.567066441033-0.029067127110.06134961634370.808753659843-0.02219595774390.889324986469-1.442231136289.44951830541-49.4429146824
164.457969391233.629264716361.909308185385.494438292164.934785628435.32244426624-0.175721289957-1.038646827122.20685210113-1.495189552830.4575475323882.51889018045-1.514789881450.6489165637790.2168128202680.6963530866950.0378356124064-0.1748769011820.7805444340790.1597823197681.07988189661-13.465704401112.0790541649-45.0339073981
174.41512714849-3.79961041927-1.745585725344.78353922052-0.1008178932283.604640514630.383793461144-0.2178209501570.2845478904640.706465900090.37267123225-1.460998877370.121411686641.11367127254-0.3966518358230.7362719494380.163031039488-0.06317362627531.02787729289-0.08973984942940.710852236001-0.7805956191060.919143730275-38.5065753084
187.525907491135.238183369065.132339808577.348082975814.874343171144.977875731631.21818368104-1.14711645996-1.149049286781.1817748931-0.5308463902240.166319307527-0.322209394345-0.692878179887-0.6471786157780.8918586860440.01302959161220.04715245955150.672594556671-0.01204506957650.486095439008-17.556886062814.10310233398.08490369607
190.389157491514-0.2327705758660.7468608662940.169982785837-0.2085306366361.743843947380.155958129732-0.6270872167190.622274185681-0.0381005042783-0.1107062623480.132519377280.0450846968168-1.418923491520.4550331260260.939073766944-0.04798220728820.1530029153031.20748707180.03818379051210.525394092675-24.413790702121.81409806758.11341851718
203.04276569652-2.090009688411.043421937255.046775819541.71714664292.35561616594-0.0939084383399-0.2793079829840.664277991636-0.334742064008-0.3786781314540.11283674126-1.156988816060.02125250008260.2018647413670.8064228012120.107375475446-0.07234688146970.653697383818-0.09581070001370.530889772865-17.127307327120.73064388862.29884763839
215.22682184816-3.874575705313.217870065767.852166495241.820745527557.631797229940.7387442775320.189676282037-1.033497539261.54490153304-1.081390546080.6397844898930.2490994245-0.232270310822-0.663190274450.866065359907-0.0819431372506-0.08717322311490.3983690578380.1884531831720.325238137149-23.227655744711.4903633996-4.50875249598
222.72056815026-2.7633971992.24291023594.004105944920.4654107538046.52685068721-0.71665053586-0.9016607122480.8561681494190.03380546166790.2860236982970.2130006906730.137150352533-0.9608916114650.5321581433830.8513108110970.0285403798789-0.1341494809020.743456690001-0.03683407967760.700553929023-22.693128035721.3876192134-4.28156937028
235.0270042195-2.97929815952-1.055385037783.657285539674.56199644828.30280875427-0.2967140946371.37156368858-1.498128193931.76608818652-0.01511824631570.6015075960020.549311283766-0.801452485170.4950356525470.8248888796030.102679794858-0.01777603119590.6975848277850.009339656205580.756929197448-11.67641448762.34038668331-7.70130381242
247.49381602297-3.63876844236-3.876297308515.593419765896.1535390076710.2972727920.583245582006-0.1888661571350.550274508024-0.649644088610.38528552079-1.548592755820.08900070958450.423791989195-0.2175442683310.8723660584320.0986028178906-0.1224999685360.8901914713460.0562680414240.75412197055-6.7121146836718.7198092685-3.53054726064
257.62172602836-4.605118702512.835004020188.215814888543.833510428445.403333948680.696047285778-0.329330779089-0.419238343694-0.0741073284739-0.402995653655-0.224256193136-0.261546102413-0.273428609135-0.6625670740080.6653128491860.0119866818019-0.04379468589870.7128714207360.07049547516310.516563375567-10.125028333911.84213207182.62653650087
269.005045600930.404180794607-3.405594620819.11326524769-3.839286750022.73430385843-0.420322378014-1.30196680372-0.62914504001-0.45248999892-1.0733114215-0.232333573019-0.5332851978711.53767369531.527400004320.916699594232-0.197651041999-0.2282026683010.8866532522350.1858636913880.950307330472-1.908953172697.9890394239910.7225252728
274.468076521641.770994135814.359058380587.977683998460.03279342249244.45206232538-0.0712421157660.543441174501-1.23041881533-0.6598214315610.129845280125-0.302490133440.8439133563540.824928160297-0.2607080837870.6437364777840.156873183969-0.004440120701250.644957468214-0.05309866526580.537745341215-2.498839452292.92106687571.37942449264
289.584921108472.210657679430.6718039366087.32223589421-1.664761159657.820460167310.0468324298469-0.4295765535150.274176869274-0.2588425181680.186262824796-0.4480497689510.7338728773640.931194008937-0.534523827860.3804477579670.0903291799063-0.1436726993530.884234199686-0.09575806892050.6903970808810.193992506117.1240660515-20.6045409826
292.0826943198-4.03401932019-0.914922031756.820058200381.631259287268.9439400525-0.347411512574-0.3428144910650.6713660047081.857640062240.323869460082-0.7917895198260.6691696538091.726125629620.2723733350920.7729555013980.0128724669046-0.2310912616710.901665187645-0.08227208754461.0123597684311.211223569222.7786958099-13.7672828111
302.833888945431.97407493190.7036825741312.68980135727-1.072279518582.48542410738-0.669551336247-0.0192665435594-0.4909839143130.3115820775510.953207496113-0.5937188961760.01508994103580.238944815951-0.1256082854330.9135368667310.149742152096-0.2642743985340.8400221145-0.1764206080081.144783638565.0702057697530.3852628211-13.1220286871
317.99834510843-5.468038167331.292100373318.059143004041.512872146938.383254510640.413996248892-0.2523869345020.213062111489-1.07136078279-0.09880535302750.2671834528730.1797668086730.0304232829388-0.01258701745040.637860111221-0.107756637386-0.141081195580.4375385527540.1370360067160.6837153832894.8933679656129.2881406664-28.4283920821
321.14231924812-1.262715753520.182313814717.1247785097-1.609321250937.193711580280.4044683455340.173357743713-0.599724396656-0.291162800895-0.2404086194660.03759293252740.832480407504-0.124421834708-0.09489945856120.6417058362320.0101476067367-0.2346077340870.709215283626-0.06696164245550.8259882735046.005034963917.071817659-28.5415632528
334.6828478811.28889550173-6.287744224557.16722035941-2.22982411698.44115604758-0.2147001716610.4507170537530.578475016828-1.19971997720.1834699155450.4000752501420.132635350567-0.378214167483-0.4848157276620.802307696508-0.0718080738542-0.2919508576020.8292887797380.07500994056590.9579192681820.68111007749921.1664604206-40.8674102149
348.40664274158-0.570026528304-2.058891702459.71842704133-5.64587931573.91870829409-0.0473472613340.265987518025-0.105102037192-0.5120018114020.3975200513132.48818194572-0.121883554918-0.873016300518-0.2263921369470.652537399749-0.1582380699380.03184421238980.635157385667-0.06941376469970.705328659406-40.2589095563-19.9490382645-36.5044378254
352.54719368645-2.31829723136-1.843916038882.340648733932.032318096721.86852519793-1.590884637611.804567121130.388646308261-0.538125697910.08918629765630.196523147341-0.717649492306-0.108687848375-0.4520474372240.910849073755-0.0155043043515-0.3417517832520.89623104439-0.02747561263391.25646969754-39.9116566929-10.4993099888-46.1443412626
363.690296586851.91127902967-3.954093733417.1815262187-3.618344785445.027434829150.5659656687440.2264619434360.217378693776-0.0855327628362-0.09188881408940.641787824955-0.443360734799-0.315568994792-0.1992549703130.747308991234-0.145374005992-0.2762628279160.698474573257-0.1019010966070.709956560248-35.0293050278-9.72893834977-39.5692663125
377.0849255426-6.20590158394-6.495485453855.55434266785.533011647595.712050951030.1876207365320.0667240778120.47533014038-0.1280162664680.359658981627-0.398606490670.0908571939258-0.0912436105284-0.5535585223190.997735530669-0.0134728556679-0.2487078456110.714606868526-0.0284114833560.957697773063-27.0357088123-13.567780355-43.3569350442
386.71900567886-3.75342305207-5.423033788337.343050035914.908914914725.1544845992-0.851719674456-1.43605963504-0.4940088286621.226576509590.104906529139-0.755770680990.1277912395011.72227831167-0.163119494391.13763181225-0.125891365888-0.4251322822620.8918547548720.05153829477660.997184530158-25.4506045009-21.745504614-34.2199093374
395.5114119268-0.443270305333-0.2852540306847.955656419540.1808223330730.9925734402290.425230371412-0.176882363681-0.584985727420.3605853311530.5835143589240.4182962904510.8926807514730.139962841928-0.6057639194070.708992966514-0.119153050837-0.0488857103810.5205695496510.01126626815050.602339276654-32.8539897214-21.8610171651-38.7220412874
406.17081227343-0.872546524363-1.151542316935.430654830291.900411155436.227914817380.133520447527-0.76374354196-0.0622525025016-0.982902891323-0.08296503543222.775620880670.2000722841391.05429793717-0.4155747860291.03818856512-0.197065725354-0.2030752413350.8517316992990.09238495283210.989660213573-38.3788715253-33.1338224912-39.4247755534
410.0555351672856-0.2976247269480.000496664611096.67011294125-1.598471523732.51891580207-0.0944574871478-1.083012147692.945974719640.1881490972180.65357880737-0.9978998290741.87661932071-0.571663150066-0.529596472630.625111370888-0.0472781875635-0.07425637406040.9755495064290.01643899168781.01903538213-39.3318227906-25.4117354866-49.9221772874
425.36993972516-2.982988303382.752850512677.56924618643-4.229223947193.477765800030.440784377182-0.216386444766-0.9655905962520.786034602913-0.697295083004-0.9355747758040.7273277395620.8549897960270.3364585683390.954470034897-0.09860840984470.01358447695780.6271842811980.1130694529960.735859625624-25.6844086315-34.9553670728-43.2546369341
437.40723395699-1.658754302947.731180604295.582805618460.6535977630262.271864704122.88100548927-1.07763346831-1.299890702820.393473419252-1.241998507861.587082044952.17917371202-0.8471357588890.04742998723540.880249163729-0.1010937603330.1865585155770.988653529887-0.1447426173070.758998537566-12.112841842943.4964419479-5.39235742792
445.10302684411-0.9873383155530.4493998549444.083076261360.7006193477552.9111234117-0.3874348285070.452212580508-0.3401834810750.2271928771610.007861798682690.519949115176-0.319624310627-0.2124366475070.3846213298530.696547120985-0.0274337863541-0.1011983237420.619050772495-0.1731867769740.915930391719-11.534921840335.3437076993-11.8802741507
454.209587089432.94187491403-2.409543960594.98530224785-0.2295219544513.80507419550.4375628822781.27471465006-0.483913793266-0.3835778479530.287595098182-0.6704664230770.1146991070860.25339882852-0.7393771801420.672358863332-0.0612654704070.02836471095050.822762958747-0.1551772281430.766144489601-4.9658675443148.3485616233-18.9513608208
465.523861573230.898633941071.654433302489.871128758122.348007233067.352375611680.3462350830140.3137007974330.121396048782-0.00468627330574-0.1463325340170.8020776325850.0319046011432-0.0825242034643-0.2677787105960.6252906845690.000488083641943-0.06040420707490.733916150635-0.1452784352480.826691616131-8.8140145218152.8708412532-8.96036156533
474.358184405960.01479956135171.601515711965.81893172529-5.900339033436.94499496893-0.2623891917340.7278024339271.50140432682-0.288791274733-0.425051233196-1.48751143334-0.2790872871140.4877378516070.9075934688060.5756240069490.008659767514140.1085644558230.936366214838-0.150807686590.696426777527-1.6170060628461.3241287528-17.0647479517
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 317 through 328 )
2X-RAY DIFFRACTION2chain 'A' and (resid 329 through 339 )
3X-RAY DIFFRACTION3chain 'A' and (resid 340 through 362 )
4X-RAY DIFFRACTION4chain 'A' and (resid 363 through 398 )
5X-RAY DIFFRACTION5chain 'A' and (resid 399 through 412 )
6X-RAY DIFFRACTION6chain 'A' and (resid 413 through 448 )
7X-RAY DIFFRACTION7chain 'A' and (resid 449 through 466 )
8X-RAY DIFFRACTION8chain 'B' and (resid 320 through 339 )
9X-RAY DIFFRACTION9chain 'B' and (resid 340 through 345 )
10X-RAY DIFFRACTION10chain 'B' and (resid 346 through 353 )
11X-RAY DIFFRACTION11chain 'B' and (resid 354 through 368 )
12X-RAY DIFFRACTION12chain 'B' and (resid 369 through 383 )
13X-RAY DIFFRACTION13chain 'B' and (resid 384 through 398 )
14X-RAY DIFFRACTION14chain 'B' and (resid 399 through 426 )
15X-RAY DIFFRACTION15chain 'B' and (resid 427 through 441 )
16X-RAY DIFFRACTION16chain 'B' and (resid 442 through 448 )
17X-RAY DIFFRACTION17chain 'B' and (resid 449 through 465 )
18X-RAY DIFFRACTION18chain 'C' and (resid 320 through 339 )
19X-RAY DIFFRACTION19chain 'C' and (resid 340 through 345 )
20X-RAY DIFFRACTION20chain 'C' and (resid 346 through 353 )
21X-RAY DIFFRACTION21chain 'C' and (resid 354 through 362 )
22X-RAY DIFFRACTION22chain 'C' and (resid 363 through 372 )
23X-RAY DIFFRACTION23chain 'C' and (resid 373 through 383 )
24X-RAY DIFFRACTION24chain 'C' and (resid 384 through 400 )
25X-RAY DIFFRACTION25chain 'C' and (resid 401 through 426 )
26X-RAY DIFFRACTION26chain 'C' and (resid 427 through 441 )
27X-RAY DIFFRACTION27chain 'C' and (resid 442 through 464 )
28X-RAY DIFFRACTION28chain 'D' and (resid 320 through 334 )
29X-RAY DIFFRACTION29chain 'D' and (resid 335 through 353 )
30X-RAY DIFFRACTION30chain 'D' and (resid 354 through 368 )
31X-RAY DIFFRACTION31chain 'D' and (resid 369 through 399 )
32X-RAY DIFFRACTION32chain 'D' and (resid 400 through 448 )
33X-RAY DIFFRACTION33chain 'D' and (resid 449 through 465 )
34X-RAY DIFFRACTION34chain 'E' and (resid 321 through 332 )
35X-RAY DIFFRACTION35chain 'E' and (resid 333 through 339 )
36X-RAY DIFFRACTION36chain 'E' and (resid 340 through 362 )
37X-RAY DIFFRACTION37chain 'E' and (resid 363 through 383 )
38X-RAY DIFFRACTION38chain 'E' and (resid 384 through 398 )
39X-RAY DIFFRACTION39chain 'E' and (resid 399 through 426 )
40X-RAY DIFFRACTION40chain 'E' and (resid 427 through 441 )
41X-RAY DIFFRACTION41chain 'E' and (resid 442 through 448 )
42X-RAY DIFFRACTION42chain 'E' and (resid 449 through 464 )
43X-RAY DIFFRACTION43chain 'F' and (resid 323 through 339 )
44X-RAY DIFFRACTION44chain 'F' and (resid 340 through 372 )
45X-RAY DIFFRACTION45chain 'F' and (resid 373 through 398 )
46X-RAY DIFFRACTION46chain 'F' and (resid 399 through 448 )
47X-RAY DIFFRACTION47chain 'F' and (resid 449 through 465 )

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