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- PDB-7u4o: Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethy... -

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Basic information

Entry
Database: PDB / ID: 7u4o
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 / 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 / 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 / protein serine/threonine phosphatase activity / oligodendrocyte differentiation / negative regulation of respiratory burst involved in inflammatory response / stress-activated MAPK cascade / protein-tyrosine-phosphatase / negative regulation of cell migration / negative regulation of ERK1 and ERK2 cascade / Negative regulation of MAPK pathway / negative regulation of epithelial cell proliferation / 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
Chem-L8K / Dual specificity protein phosphatase 10
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 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)R01AR66003 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R35GM122473 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)T32AI055403 United States
National Institutes of Health/National Institute on Minority Health and Health Disparities (NIH/NIMHD)R35MD122473 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
DepositionFeb 28, 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)106,86312
Polymers104,7006
Non-polymers2,1636
Water00
1
A: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,8102
Polymers17,4501
Non-polymers3611
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,8102
Polymers17,4501
Non-polymers3611
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,8102
Polymers17,4501
Non-polymers3611
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,8102
Polymers17,4501
Non-polymers3611
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,8102
Polymers17,4501
Non-polymers3611
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,8102
Polymers17,4501
Non-polymers3611
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)65.990, 129.041, 84.118
Angle α, β, γ (deg.)90.000, 91.003, 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: ALA / Beg label comp-ID: ALA / End auth comp-ID: ASN / End label comp-ID: ASN / Auth seq-ID: 320 - 464 / Label seq-ID: 5 - 149

Dom-IDComponent-IDSelection detailsAuth asym-IDLabel asym-ID
11(chain 'A' and resid 320 through 464)AA
22(chain 'B' and resid 320 through 464)BB
33chain 'C'CC
44(chain 'D' and resid 320 through 464)DD
55(chain 'E' and resid 320 through 464)EE
66(chain 'F' and resid 320 through 464)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-L8K / 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one


Mass: 360.537 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C19H24N2OS2 / 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: 3.42 Å3/Da / Density % sol: 64.04 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 100 mM Tris, pH 7.5, 200 mM sodium acetate, 35% 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: 0.9792 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 7, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 2.3→48.52 Å / Num. obs: 62434 / % possible obs: 98.1 % / Redundancy: 3.3 % / Biso Wilson estimate: 39.92 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.07761 / Rrim(I) all: 0.09279 / Net I/σ(I): 11.69
Reflection shellResolution: 2.3→2.382 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.5556 / Mean I/σ(I) obs: 1.41 / Num. unique obs: 13546 / CC1/2: 0.613 / Rrim(I) all: 0.6937 / % possible all: 86.01

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Processing

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

6mc1


Resolution: 2.3→48.52 Å / SU ML: 0.3062 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.8723
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2378 2031 3.32 %
Rwork0.1993 59216 -
obs0.2005 61247 98.11 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 45.62 Å2
Refinement stepCycle: LAST / Resolution: 2.3→48.52 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7213 0 144 0 7357
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00367529
X-RAY DIFFRACTIONf_angle_d0.639410187
X-RAY DIFFRACTIONf_chiral_restr0.04521088
X-RAY DIFFRACTIONf_plane_restr0.00411314
X-RAY DIFFRACTIONf_dihedral_angle_d17.25454487
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.350.30111170.29423249X-RAY DIFFRACTION80.99
2.35-2.410.32431300.2833892X-RAY DIFFRACTION97.95
2.41-2.480.30671420.27273995X-RAY DIFFRACTION99.73
2.48-2.550.25191310.26174023X-RAY DIFFRACTION99.69
2.55-2.630.27531410.25564013X-RAY DIFFRACTION99.62
2.63-2.730.29921350.25493960X-RAY DIFFRACTION99.34
2.73-2.840.31261330.26014007X-RAY DIFFRACTION99.69
2.84-2.970.35161370.25613987X-RAY DIFFRACTION99.59
2.97-3.120.2681430.26573993X-RAY DIFFRACTION99.02
3.12-3.320.28161330.23834005X-RAY DIFFRACTION99.54
3.32-3.570.28831330.21453997X-RAY DIFFRACTION99.42
3.57-3.930.22811400.18044007X-RAY DIFFRACTION99.42
3.93-4.50.17951330.1424006X-RAY DIFFRACTION99.02
4.5-5.670.16341410.13694012X-RAY DIFFRACTION99.45
5.67-48.520.16711420.14554070X-RAY DIFFRACTION99.18
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.298984705661-0.687316802899-0.2981619814751.615705384130.7402571630316.9467723380.1929216302890.311449730301-0.1166474644940.00144064009160.04832266579190.1403144269390.201372819685-0.494098356252-0.07794590663890.313034324484-0.0300949843724-0.07527932081690.38457660738-0.03853473857470.38663556037-38.33690578568.10803015425-23.74180015
22.12284937756-1.36081990537-0.3630860427578.20712677686-3.00677010352.174477092060.57854271651-0.870009164210.0148205399759-0.13368231345-0.665287604770.338416207368-0.117578058452-0.06049989384650.2327195792790.379792790911-0.060401519460.0007125511273250.4790886156030.01295727325350.506456464515-37.616086364910.770069828-14.0488379049
36.82978277412-2.372852696744.162337943324.521248231270.4573574778663.509748522610.1255915707140.0326713464311-0.380938436165-0.3394567137290.3440609913161.415639860610.738072304707-0.842030208931-0.3346045924540.571247060361-0.111020383375-0.03242346019710.4496134466660.04136021258670.880527876345-39.0149415011-0.285356340097-17.0008663129
42.92705741451-1.116087933110.4869282726933.95032886319-0.01868411405044.473560541730.0216889828917-0.0152472365591-0.0987086818144-0.0361101849413-0.005823401223450.396311771442-0.1710036960580.0116017952502-0.06352531389640.2810508978870.0419608311376-0.03252278626950.2434930004980.03309661617590.346015553559-28.98348672147.63978095382-15.7323977185
51.583989986382.33205515329-0.7270560111253.34662747104-1.237918225852.526405701-0.121041518726-0.04471890499990.04339563338850.4284791467350.2767792804790.0880743035508-0.0450623211009-0.163436865611-0.1666530404990.2632574292360.0546693445373-0.0291878151980.2970002740850.008662281068750.335507179312-24.120504089411.8900875901-16.025354733
65.450360255554.135575530640.5595728771114.006947177260.3189233073761.67558762339-0.1840496982560.339434209518-0.400198754058-0.141441079070.301252407078-0.7594457702390.201572991910.119753441718-0.09635103910550.3477637871420.0143449650232-0.03557751080510.36443577659-0.02895538362370.373439235463-20.8518073577.40049125987-27.6086157322
71.02171213827-0.0315604214956-0.7060255876922.145697295440.2897713626832.5679711466-0.00385432606570.230306152654-0.0341149104044-0.118875018977-0.09974258729510.07594411213560.0433897015507-0.3667027248820.08654261304270.2526344330970.00873948445939-0.04875402840340.307044726206-0.001550580538880.334936876714-28.997546886712.755427477-26.0724250767
86.356539207010.3333731608220.5189853822452.46919935438-0.3980719083035.785128734560.003418832788370.4849611613990.0892443036802-0.527746373350.1660892295330.3756733739550.26337797388-0.328466918301-0.1612145548540.3642776478150.0210391141504-0.05518611548370.3079246047410.01905685236780.308087835353-34.452339329918.5206491539-32.7190612549
95.9830774631-4.71456561789-3.839763390378.138254035357.620259039939.569032086930.444782342310.7053495663070.534589967023-0.696182614109-0.303809321801-0.428961849587-0.399156558287-0.0533121002177-0.2186677141220.294854219726-0.0153002767131-0.02156507404910.317644650860.06034895080020.320245691048-21.169696019622.7022101518-34.6411355956
100.0308034784898-0.334138795014-0.04319659310413.709587516460.5525054585644.96251988638-0.07264708786350.3381069071581.248147104180.09980958874720.03085046970330.266678675889-0.243521337365-0.9193546469110.001028822420970.4393256559860.04582473358510.06856361158550.5527191572170.04834422119940.507297184297-16.09882995669.71899726842-57.4434142526
116.330162132380.745789011281-2.689954215785.70885816198-1.267690055016.808629390250.1756298879730.1997946897190.843081050615-0.2498855697650.1768691851020.391601612834-0.455888530805-0.557678963991-0.3776439128150.4422234865770.0502519557105-0.01902508634210.2992102581330.02389991588030.363952923243-17.46525534754.736309156-55.5023144204
126.995798287463.40191509823-3.053496570583.217728894050.2945924011614.9993883670.8840520916780.2860448025380.583095284173-0.242771321694-0.1595241054450.787878166787-0.920837704395-1.51657409876-0.7033503917120.5038351466640.0449979041363-0.01289857464610.5581079791520.02830651524970.255214971342-21.5389755283.28989496433-64.59636427
132.470519844371.73726857337-0.1719088712781.93764102331-0.3964111179151.997837881210.09034569747610.07290578660210.097709144445-0.0492507782213-0.001291743250460.0586181697214-0.0258592441260.00672538157209-0.1103766799880.3610636581340.030984140897-0.03560225635250.242790684197-0.008238730576680.293902022891-20.0944290909-2.74425462787-53.3856028448
144.83217527760.6348983664312.637564903191.452606619932.313133718797.680427117530.0477889510388-0.2338749442970.1910257259360.0690821001964-0.2189729652420.04981020193770.53041570074-0.478104532320.3004809895320.37738271305-0.0439207310018-0.006437094746670.2331876571110.04915672321040.270971712601-18.4797353929-5.12505691286-47.7106705657
150.3354824082330.5822427901060.6177043101181.131330147081.436013684367.12176869776-0.01041468881420.241978223313-0.154880324817-0.0570211000062-0.0336211825667-0.1946126621240.5401278326270.3398900609670.1399581465820.4665207124860.0945098139795-0.0154756690980.4061789652480.02477958856790.431336678973-6.53089513559-7.30094376497-51.832107918
161.31569526620.1846404452421.722234349460.384334765630.895215710184.174728074950.03106204294260.224562331055-0.0757810271916-0.07679343677660.0758126042085-0.1122124170730.05055458042180.233719687476-0.1199452324460.3926383461970.0209154722401-0.01022907246490.324304564626-0.009158516492450.358722207184-9.797202536251.57169524531-50.0236619689
177.469319136631.445426669481.969695353576.45837870315-1.469850876272.72226779461-0.152763562994-0.0842968406015-0.1385516501120.3375080704270.174391605858-0.2907935378170.001153667614880.5603886569680.03650313141310.383306627427-0.05154224299210.05556197206890.391142839013-0.04218004012460.272045820825-0.7027201826499.40380633697-49.0780608403
184.82311727648-2.184903105591.634901595494.73456315617-5.138088832835.6850425980.3346311608560.03613292559050.731988991948-0.155605743196-0.350174562485-0.144821894676-0.4358198767820.3209296466530.06362867506590.4203040296990.03358968270280.03130559164460.339132566012-0.05045777716260.395824832973-12.484226368311.9678232823-44.8831829762
195.78991152322-3.5728551643-5.189647089697.282293951144.154589046268.92530147812-0.30268906335-0.5489315763060.2486979939130.3430449337710.537593929484-0.9908487900330.3488520084350.995610680265-0.2547501682530.381812862703-0.0001653557126-0.05769630893910.52482275283-0.01600168661960.4119448360490.7020758925970.572890634127-38.8357630134
202.02101202875.76118227298-0.1945476368089.790223552870.9039444856353.94639147320.278216853638-1.33903062675-0.5326988312290.717409787438-0.469427596509-0.694040956595-0.0157737273712-0.409144396165-0.1958269869270.6799078423020.00805038204417-0.06938278835350.586636311848-0.1509699481610.333753445478-13.842713786416.731704471211.2158998352
217.309417172730.9749992211510.776369057423.41123052283-0.1668865543192.971282362990.2005627551830.0103983708640.1819052393780.4062079142970.04051746142030.3100534974650.0537327815547-0.527504424563-0.2156277777960.4496306314620.01936289661020.03412100762430.4331150025890.01772440923770.227893247127-21.356474953512.9679948536.46407611218
229.857748195980.1516503051327.664564957582.39124271815-1.902393697427.894575062590.159510993084-0.5499057333910.4691347049130.0936579352983-0.05198749398140.152602613171-1.15134446289-0.086568168842-0.1002308618770.8730799579020.1320863058520.1417851787880.434915600531-0.03168430496990.439135764976-25.230290359822.23150378169.45563440809
235.607233233540.1344582586632.300197120344.2455150192-0.09043713141364.364627542970.302129905757-0.1419475243540.05032317311710.350302886756-0.09257599409460.0358736976593-0.00910262518978-0.120373825375-0.1742053916070.3864243518410.03084919530350.01380912897960.2784782167170.02181719867080.21086103432-20.839486805816.1471073226-0.939539309067
245.61109254191-0.903969890886-0.8689898494445.344815292241.505173864176.327632515-0.211412546947-0.2943940627940.7617666391130.3722489375380.03075599780470.327516242766-0.231322468819-0.237218248050.2364154784040.4322910055290.000988438750261-0.01835911567240.2943702171620.02906137474040.300540059445-23.214884260121.7810427566-4.06823443196
257.07222914388-2.38346640179-1.429943230461.73431895277-0.4705091405052.43141307943-0.06187866728830.185631121088-1.09689190978-1.33358181702-0.2088135235650.09734262487740.843089875910.1728910214340.2783015189710.5346195908060.0196053205806-0.02395154824450.2526618374270.03335349120920.316964126229-11.98766054072.90496836568-6.9757873464
264.50878215948-4.46544498968-2.331332191856.619865217993.698744064566.32115420051-0.0495004003565-0.1900454620630.657809252501-0.1697925482940.136732954951-0.728800264202-0.1886281815630.735347236666-0.1497187075560.415368528626-0.0468511771740.01172960135950.3500919407670.06234677184450.360726038559-6.88623100718.6859984668-3.39829074475
271.66582820454-1.27393221340.619965812693.39383389608-0.1659878709312.722533203480.0410598558765-0.05415541231180.269487219564-0.273205226922-0.026824725983-0.395710096213-0.2635911850170.1835080646820.01879731786580.381002373041-0.0260487042164-0.0007379885385760.2710916275510.02589322748650.342194393379-10.543914433613.17984156862.99105708439
285.79812731267-1.77160543287-0.7697495765281.56693035059-0.527205240733.64210155381-0.333311481632-0.5334120082370.1051728817460.2832636597520.0391451550218-0.317609325103-0.0136489100510.2964349422890.2754042564040.354085055718-0.00520805130056-0.04200184543580.2818891239720.04947034141950.355827384754-5.650762748926.9060580912610.3605471705
296.739190684294.966159624161.699167650578.03557796869-0.4396743728078.77686821721-0.2169645450260.62257165919-0.644107074447-0.448499311089-0.00370216303047-1.58902974260.3651917436661.076907588240.1009163244740.3075402240120.05964071142710.03149007848440.3570566939180.02507293726580.4780795830681.548055111534.22570864966-0.770246084565
303.60188996882-2.18538295049-0.0991282511643.159879193921.985431350521.79272261498-0.236534944685-0.2696552442970.01823380525210.3234539291840.144308404334-0.2123224187110.1425816609220.03524877635180.09347833237580.327156222452-0.0525378318935-0.03349183540810.404779899026-0.03646710486690.4566772704158.8143198696123.3837184002-15.3744354652
313.76834649425-0.3116757424014.641787099458.647987800632.75751079826.866184935710.258178869697-0.315548842430.4360672997470.849656415411-0.2137422985231.072210713211.12089311066-1.40535032464-0.07334295676090.446276326234-0.0758145080711-0.0320124385670.5386046365350.0271672024690.47937981965-6.1551247764227.3686761849-28.6984895509
326.0952171953-0.8610436217586.181492045492.70471857667-1.224629207016.51509376922-0.09891632501950.3537969592260.717395552607-0.401845355829-0.0366699174965-0.522917087575-0.06746419656370.6509964847510.0861721675820.382512740837-0.03145475941050.0621598276570.4397236406730.0288571315340.51754978761211.179576608929.4703316671-30.1616628875
331.972625365110.9480125961480.8016846255983.95530385641.205105112653.075049548620.03318644211290.1401377500070.0697840273404-0.007993330406730.00301802792502-0.0525235452290.224640038692-0.00402044248459-0.09302122640020.267840518009-0.02300141236740.003312052247230.3807071238310.009699369704110.3667614646026.9113724879917.1261097704-28.6337623065
341.938207287410.79777644468-3.428150332915.883973488550.5688030575048.91520435288-0.0824558154270.8105378755230.11642440652-1.149453983360.19817741411-0.19713307664-0.4414400314430.444964498758-0.08595805009090.393669398185-0.0671200533078-0.04959417137830.481229993223-0.007200324304150.4633181630011.8964895441221.2681990398-40.8582460658
358.041665354010.0912307128606-1.998711599351.686377680471.258108106852.6435122798-0.571327358298-0.9829897582510.1609519766291.27789599-0.0382340133198-0.05762738252670.01965371066170.2160925257490.3599930628930.6354437779730.04480647886660.0815088039190.63024159827-0.07571806053160.557834742534-12.987497348644.2447543594-0.758157324844
365.86466733279-1.944607693551.09293529282.4556137121-1.293616376026.58794540670.104976158004-0.4804950342330.1457393975980.245052519904-0.3147485403660.2586871546320.6884698363360.0758907368490.09830960543570.352683362385-0.07301914018990.01712013230350.404464952457-0.04231363502080.453890509779-11.249318038541.8368527683-5.54586802449
373.71446736960.232216834476-2.564896901023.82771977533.10292455414.68113115511-0.175542511593-1.022286733420.2000464748570.554044185310.08423386254120.8763322111210.08947744938170.2872860912190.01948181521420.451219068781-0.1155655513540.01331383634670.613550636381-0.04952782077350.655248484325-18.749390203935.296781644-4.02504425865
382.69234086005-0.333383246327-1.586145416335.4482201976-0.3123723583952.63079322511-0.1942952211970.3881413920670.1309028189770.07564226260190.115663222417-0.0331677654754-0.1950038413760.03184623791250.06336271067080.30572790574-0.0622975982707-0.05044833107590.299517661912-0.04376181020040.357653290421-8.8667482704637.3986972795-11.9128886715
395.916576829993.79743128101-2.388372482674.4264820051-2.133393053622.99399646570.2031481301950.0680710642224-0.06551722028130.384508858303-0.037447662769-0.0685005320715-0.0419937844550.295504138602-0.1261824575090.368559933017-0.014104888249-0.05502146114560.357389948098-0.107152793510.416865084135-4.1622854289739.6935497057-15.6698822225
401.931458194863.34929553252-1.803141247856.84079339352-1.137935903054.927851973140.2513302725090.8843408283060.253878115433-0.7251984419720.3238050677860.8677254701-0.307101175613-0.446461389956-0.570736569030.483342019346-0.0432727895987-0.08812321568840.4989252331340.003531901769730.568165176198-11.649968029848.3708963447-21.0042231681
413.504538607831.665039406990.8131378643485.13150642286-0.8312292399992.30212633928-0.0899176645710.199014864702-0.1892885879870.08306718807270.1784253461230.2851810813760.0113269958265-0.0461877864122-0.09425769759080.36095266226-0.0435537744137-0.05701807967330.364814586552-0.05610722593070.415922044959-9.4554974454549.1956680617-12.0618946685
422.55767565040.414346203533-1.12523050485.6103133746-0.2812759817373.734462569240.1469761362080.04117201959240.3149217596360.197687386678-0.1731348674080.632747341795-0.46789951715-0.08787960601920.04140589503450.361987855067-0.05395198097-0.01076768511270.370898977183-0.09221705365990.482276232896-7.2669837063657.4102446618-5.35330060975
436.78711638117-2.468637852263.215938805188.13369862762-2.583149153688.302832418050.1199160017150.404767138280.641268138242-0.376011728875-0.1030303177780.139701033336-0.7382844455160.4312680223930.0291931551440.445190090455-0.06169894758460.02679326880470.400384286149-0.02597152493990.53519595152-1.5638206238961.1584649981-17.7370186985
446.258353729691.92955543922-2.671615670575.856993202352.941483446564.967715995660.290205283018-0.09193390654270.17283693682-0.504090955630.252300734162-0.699675489424-0.3882750834490.221504601189-0.3981165609450.5091689911540.1429632540860.1513809700610.5391640323960.08525916281670.4550813916-21.852421241945.4410807004-45.3691217454
458.55838110968-0.738784343001-0.2401472660912.367652684160.7291246604342.258773450436.95628847516E-5-0.119059916570.5312818831970.0238206023865-0.357789439838-0.8381681279050.7390787682220.5912770376530.4650068355790.485986003393-0.00337738569773-0.01149693162930.3386901099760.07708633568130.405085039053-25.548597548850.0555947922-43.5111907242
469.78146933454-6.24404326675-1.315198768764.629755664672.04293362132.62028535455-0.17324217062-0.07525514682650.3941976241280.169358532248-0.632565871697-2.09181214459-0.1757865680781.130830057020.7099657755160.5776975889740.02850798451070.02884723411250.6020251285110.1999112516830.772253868291-21.379487274857.1272526987-49.1954147627
471.62795705569-0.356895635732-1.107198422463.91958885789-0.2154435468544.188153745980.129765189834-0.205667322809-0.0567492299604-0.0892527726351-0.208317087013-0.0499925743303-0.08552897811680.4184618036590.08512452945130.3738375285940.0309307036599-0.02121149559590.3228030823330.06139739421190.300526511977-32.624658692254.0422564041-43.4981221939
484.201574582461.02219256494-3.460027379395.84253504245-3.014055555727.1017997218-0.0998544367262-0.169250147632-0.0743586063602-0.626383151679-0.0856629230679-0.2918968448380.3546399895820.6927718520710.1195501100150.3157297195460.04632023048570.004981718337680.2909803283090.0231359021230.307937185101-34.826702372258.8866046887-47.665812635
492.072112080741.57477647064-2.586817617128.833580186360.08754892165938.308726025620.0609654134163-0.401450247929-0.06356712879560.933139503066-0.1255846283240.0968969996726-0.521476894892-0.05052059493520.03813662075130.3571318467090.03554473115180.04160507991830.3524776920860.04224354515330.284689925312-40.934716929842.9423239725-33.499071823
506.427014900243.62903128385-2.774996748187.4357797859-2.923300894332.47261186003-0.5371669972961.15932950429-0.343105292432-1.082246174790.2818447558560.5116517303050.252138331081-1.15221059080.2017013467140.6225956309310.0509374385827-0.09810891742220.459389966673-0.02516064849220.410692176961-39.247194807343.1692918137-50.4125410215
511.716817699670.4159563565790.06122758019447.122451067910.09052019855860.3289223264920.03263315697760.2594847186170.0773986986467-0.31934367355-0.0269367342312-0.3940512517350.1110326843110.08389831422220.01692165208670.385386013450.0499621818195-0.01429824545880.3611713798030.05892988842170.370853288669-31.931113448842.8291325048-44.6654294674
523.84816637318-0.232236579101-1.962308774567.862792384211.024769193471.35399328403-0.02785433843590.0137635339685-0.153383150854-0.449121407542-0.179686171853-0.6799347108440.4582480208580.3630817768590.1361519094940.374949814640.0832588869997-0.02779643163450.3999502185880.1043821062640.378718673939-26.154505050634.266158162-41.4085074224
535.41039975733-0.556381421305-0.4189553256338.252028091215.730020897194.592545327730.05440604808310.109711640115-0.659199584325-0.145505262545-0.4417049709291.073827941780.835461485882-0.5248666801060.4298460907640.5321121139830.0375409795447-0.02639124814340.391237862470.01974216059510.451711033008-39.578835887329.7543104242-40.7743779131
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 317 through 332 )
2X-RAY DIFFRACTION2chain 'A' and (resid 333 through 339 )
3X-RAY DIFFRACTION3chain 'A' and (resid 340 through 345 )
4X-RAY DIFFRACTION4chain 'A' and (resid 346 through 362 )
5X-RAY DIFFRACTION5chain 'A' and (resid 363 through 383 )
6X-RAY DIFFRACTION6chain 'A' and (resid 384 through 400 )
7X-RAY DIFFRACTION7chain 'A' and (resid 401 through 426 )
8X-RAY DIFFRACTION8chain 'A' and (resid 427 through 448 )
9X-RAY DIFFRACTION9chain 'A' and (resid 449 through 466 )
10X-RAY DIFFRACTION10chain 'B' and (resid 318 through 326 )
11X-RAY DIFFRACTION11chain 'B' and (resid 327 through 339 )
12X-RAY DIFFRACTION12chain 'B' and (resid 340 through 345 )
13X-RAY DIFFRACTION13chain 'B' and (resid 346 through 362 )
14X-RAY DIFFRACTION14chain 'B' and (resid 363 through 383 )
15X-RAY DIFFRACTION15chain 'B' and (resid 384 through 400 )
16X-RAY DIFFRACTION16chain 'B' and (resid 401 through 426 )
17X-RAY DIFFRACTION17chain 'B' and (resid 427 through 441 )
18X-RAY DIFFRACTION18chain 'B' and (resid 442 through 448 )
19X-RAY DIFFRACTION19chain 'B' and (resid 449 through 466 )
20X-RAY DIFFRACTION20chain 'C' and (resid 320 through 328 )
21X-RAY DIFFRACTION21chain 'C' and (resid 329 through 339 )
22X-RAY DIFFRACTION22chain 'C' and (resid 340 through 345 )
23X-RAY DIFFRACTION23chain 'C' and (resid 346 through 362 )
24X-RAY DIFFRACTION24chain 'C' and (resid 363 through 372 )
25X-RAY DIFFRACTION25chain 'C' and (resid 373 through 383 )
26X-RAY DIFFRACTION26chain 'C' and (resid 384 through 399 )
27X-RAY DIFFRACTION27chain 'C' and (resid 400 through 426 )
28X-RAY DIFFRACTION28chain 'C' and (resid 427 through 448 )
29X-RAY DIFFRACTION29chain 'C' and (resid 449 through 464 )
30X-RAY DIFFRACTION30chain 'D' and (resid 317 through 372 )
31X-RAY DIFFRACTION31chain 'D' and (resid 373 through 383 )
32X-RAY DIFFRACTION32chain 'D' and (resid 384 through 399 )
33X-RAY DIFFRACTION33chain 'D' and (resid 400 through 448 )
34X-RAY DIFFRACTION34chain 'D' and (resid 449 through 466 )
35X-RAY DIFFRACTION35chain 'E' and (resid 318 through 326 )
36X-RAY DIFFRACTION36chain 'E' and (resid 327 through 339 )
37X-RAY DIFFRACTION37chain 'E' and (resid 340 through 345 )
38X-RAY DIFFRACTION38chain 'E' and (resid 346 through 362 )
39X-RAY DIFFRACTION39chain 'E' and (resid 363 through 383 )
40X-RAY DIFFRACTION40chain 'E' and (resid 384 through 399 )
41X-RAY DIFFRACTION41chain 'E' and (resid 400 through 427 )
42X-RAY DIFFRACTION42chain 'E' and (resid 428 through 448 )
43X-RAY DIFFRACTION43chain 'E' and (resid 449 through 466 )
44X-RAY DIFFRACTION44chain 'F' and (resid 320 through 326 )
45X-RAY DIFFRACTION45chain 'F' and (resid 327 through 339 )
46X-RAY DIFFRACTION46chain 'F' and (resid 340 through 345 )
47X-RAY DIFFRACTION47chain 'F' and (resid 346 through 362 )
48X-RAY DIFFRACTION48chain 'F' and (resid 363 through 372 )
49X-RAY DIFFRACTION49chain 'F' and (resid 373 through 383 )
50X-RAY DIFFRACTION50chain 'F' and (resid 384 through 399 )
51X-RAY DIFFRACTION51chain 'F' and (resid 400 through 426 )
52X-RAY DIFFRACTION52chain 'F' and (resid 427 through 448 )
53X-RAY DIFFRACTION53chain 'F' and (resid 449 through 466 )

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