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- PDB-7u4r: Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethy... -

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Basic information

Entry
Database: PDB / ID: 7u4r
TitleStructure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[2,3-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 / protein serine/threonine phosphatase activity / 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 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 profile. / Tyrosine-specific protein phosphatases domain / Protein-tyrosine phosphatase-like
Similarity search - Domain/homology
Chem-L8R / Dual specificity protein phosphatase 10
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.14 Å
AuthorsGannam, Z.T.K. / Jamali, H. / Gentzel, E. / 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)65.376, 129.505, 83.654
Angle α, β, γ (deg.)90.000, 91.819, 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: LEU / Beg label comp-ID: LEU / End auth comp-ID: ASN / End label comp-ID: ASN / Auth seq-ID: 322 - 464 / Label seq-ID: 7 - 149

Dom-IDComponent-IDSelection detailsAuth asym-IDLabel asym-ID
11(chain 'A' and ((resid 322 and (name N or name...AA
22(chain 'B' and ((resid 322 and (name N or name...BB
33(chain 'C' and ((resid 322 and (name N or name...CC
44(chain 'D' and ((resid 322 and (name N or name...DD
55chain 'E'EE
66(chain 'F' and ((resid 322 and (name N or name...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-L8R / 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-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: 3.38 Å3/Da / Density % sol: 63.62 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 5.5
Details: 100 mM bis-Tris, pH 5.5, 200 mM ammonium acetate, 5% 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: 3.14→48.49 Å / Num. obs: 24364 / % possible obs: 84.66 % / Redundancy: 1.7 % / Biso Wilson estimate: 89.69 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.05884 / Rrim(I) all: 0.08216 / Net I/σ(I): 9.07
Reflection shellResolution: 3.14→3.252 Å / Redundancy: 1.7 % / Rmerge(I) obs: 0.5262 / Mean I/σ(I) obs: 1.62 / Num. unique obs: 3500 / CC1/2: 0.586 / Rrim(I) all: 0.7351 / % possible all: 86.03

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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: 3.14→48.49 Å / SU ML: 0.4592 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 26.4883
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2247 1985 9.62 %
Rwork0.1724 18649 -
obs0.1774 20634 84.68 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 95.84 Å2
Refinement stepCycle: LAST / Resolution: 3.14→48.49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7058 0 144 0 7202
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00317370
X-RAY DIFFRACTIONf_angle_d0.52429974
X-RAY DIFFRACTIONf_chiral_restr0.04111065
X-RAY DIFFRACTIONf_plane_restr0.00371287
X-RAY DIFFRACTIONf_dihedral_angle_d9.6754388
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.14-3.220.41721440.36581330X-RAY DIFFRACTION84.86
3.22-3.310.36581370.29381392X-RAY DIFFRACTION88.9
3.31-3.40.29711480.25231343X-RAY DIFFRACTION86.43
3.4-3.510.28851450.23071361X-RAY DIFFRACTION86.2
3.51-3.640.29751380.21331237X-RAY DIFFRACTION78.71
3.64-3.780.24411290.2081305X-RAY DIFFRACTION83.57
3.78-3.960.23371400.18671357X-RAY DIFFRACTION86.88
3.96-4.160.21341590.16071376X-RAY DIFFRACTION87.22
4.16-4.430.20341400.15791349X-RAY DIFFRACTION86.17
4.43-4.770.21141420.14181333X-RAY DIFFRACTION85.26
4.77-5.250.18961440.1471335X-RAY DIFFRACTION84.42
5.25-60.24481380.16741334X-RAY DIFFRACTION84.16
6-7.560.21121340.17431237X-RAY DIFFRACTION78.34
7.56-48.490.171470.12411360X-RAY DIFFRACTION84.81
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)
15.838109038062.474351310284.11237611935.976317412552.728578427247.43782019739-0.143764192217-0.2579933752130.02549885678530.720357572497-0.06906171548810.72304397880.0368767116956-0.4790012956810.2352331861260.673825542470.0242359203674-0.1117021901150.5683468991990.003776580075680.715275613174-33.1245965653.60928739475-17.733097993
28.918535161846.313944065031.583750772866.87645589275-2.592149275224.94569807947-0.364618806549-0.0110566963366-0.01172269133120.5248253681990.17222093732-0.333258634772-0.3464114682860.1984882460220.07519025095820.7191242458810.102233003634-0.1498137612490.6033069044050.008417968787810.734182542348-21.010207499810.0099282633-23.3360207528
33.97783919133-0.985508311014-1.062920844294.03919732423-1.476779038467.06502849669-0.1600870085910.547590156482-0.0664465275291-0.505142982736-0.1652209748650.366773863004-0.393016721441-0.2971628069760.3128771396160.8471154134890.0154552011739-0.1817993324020.569813024091-0.04300580416370.642031015468-30.928912111413.0439259741-29.4692797793
44.68871920765-2.73261248369-1.163694610756.36576355854.953789840945.136384600470.6957627133150.1902174322961.3323455226-1.167180374390.101242287938-1.40785915254-1.186637806041.46508370084-0.5885659959570.8660138119990.0613220974762-0.08765725809890.693590813904-0.04793840959940.807919887508-20.365829191820.5304918451-34.3891938889
52.39083584072-0.700128047089-2.421849817787.621375593854.602489301794.472266394641.35659383469-0.414574936822-0.9602889432020.355567713886-1.3407680942-1.057708496880.540409070741-0.207286245013-0.3742576272091.521113182580.209297562708-0.1930695967630.941037878698-0.1334721653090.866763733349-14.164204944814.538467244111.3572083915
68.460696470550.1368858007291.332241124296.32102743173-0.2926631191823.32864033967-0.0682548163542-0.8732993477460.6958634020121.32094598118-0.2297984644440.171479886099-0.576838690142-0.4569209673180.2868116903610.916412085560.0138775246259-0.1251596234630.698921565997-0.03127626280270.456600637465-21.597755410415.66464993226.12740933567
77.005455248180.4993070188540.1242281654325.040985347614.599822680334.071314218090.2040297978170.3563322217730.5252256682270.122425412147-0.3773289098550.511750215065-0.0725917322389-1.170108387990.2566958872961.024019126890.146583326417-0.2018741186070.6368560570.01351639484050.741795193018-24.979106691114.481395507-3.5614415089
87.91626010371-4.08395462684-1.032149747935.829326937676.419958671969.18476784912-0.006921873316630.2154117166930.180775267274-0.160464251639-0.426531126168-0.0165435686269-0.3941830191080.3241028705660.3291152452311.04683437869-0.0648592748637-0.1567900951510.7292148013840.1753840559070.749119755917-10.149663008211.4306256169-4.68717076329
96.23102141459-2.06664625155-1.193411372751.06018168625-1.058356018554.53523165833-0.691769239261-0.2382734370130.664386049751-0.4910424101860.5819149332580.535287378508-0.27205059169-0.0961154724058-0.05429001805191.169448687130.0937256486881-0.3086615633350.4960509248220.05359081670910.796383708603-11.333099402610.53724760513.13653106142
109.61434649943-2.04723149316-2.063275024233.55837936415-4.082885595947.263054673910.354979454496-0.491162038794-0.2101783099740.566943203336-0.41259461936-0.364553228527-0.2318300658480.7024863045670.1232421363740.942612726792-0.133922215028-0.2761625237560.8322276146990.0138546537730.965225018181-2.232500262587.1563633882910.7781092027
118.13428312623-0.910282348662-2.50455372297.950287546880.9232779250967.42929823360.05979164579120.5028537009-0.342091557677-0.654168701716-0.174689547409-0.5972492783850.1546062358620.4515734546540.1095857033150.9533144193830.0202489539824-0.1323309673490.7808271748060.01812314533530.620153270163-2.644978009091.574784080531.84739917651
128.43250321748-1.27942191548-4.994084913874.64815862551-2.927586288765.961327263260.0693555864727-0.8403597517110.1269954532980.4867981609131.109369200470.06406417193021.03196180743-0.333932915981-0.8150536075491.41047009816-0.0746230902391-0.02068397956250.545799087073-0.1267163355850.822960303283-41.0701343557-21.8622953288-35.9355225987
133.41085299105-4.80509257406-3.463455022159.314958207674.581498638784.034105435490.07274337065650.921756646574-0.28101069697-1.69650005701-0.2624460607481.5167938171-1.8307474649-1.180558675810.1019390214151.04434518569-0.0267402972472-0.2433880051350.8344196366390.07300588189031.07788466459-40.315875171-12.9790637382-39.9268472213
147.74899644051-4.5390291052-6.153335410437.712516470261.251504229235.809101863670.2720208779160.2812975740320.226774673428-0.2129806611280.003804965315890.339788521065-0.160840082435-0.375221770109-0.2909828975661.02671521701-0.154079613521-0.2019733848920.6126906724470.01659386785970.777163539236-31.5072397284-10.2704602418-39.0725984249
153.67054776621-3.16742586519-2.964631685824.608413510064.42029444955.553085070620.8540495761380.8454834194350.456864412992-1.29398072262-0.288675497203-1.37846944396-1.16512031796-0.475902807196-0.5832422860480.963495533432-0.111076585424-0.1088042345870.6434734471460.02868838523160.91750542139-23.7733917076-20.2288722822-45.6990229046
165.20545660623-4.89402119384-5.377962828096.507177799143.810051750456.097059745660.000346524087712-1.66806988937-0.008341512272262.506276989910.617143007083-0.639515756014-0.2647975678422.03508896971-0.2688054700971.67288066037-0.0435621992548-0.412186236150.9308153242190.08558829621720.894287385595-25.4481838139-23.2372836622-32.5540044433
176.43697239098-3.1031541366-0.1824305688047.77247939193.634567629425.077750296490.01427773922420.21545104011-0.5324468534470.448870906256-0.2138629720650.4117766568760.8055876436480.153997380279-0.008608266661050.884846130619-0.022234750443-0.2309048968840.427276275206-0.04046639994080.555614604648-32.3834406175-23.8824347411-40.0769341597
189.493018124134.10003387998-1.559671796337.679413175830.9674680677155.162993992110.314416965741-0.37319084096-0.2300207268350.721325043231-0.05366941475320.3873202051291.20226914564-0.158404991592-0.1597216663620.98908090450.0176864348232-0.1375691888980.5083575075230.06551075474690.714613543323-37.3922309059-32.6919606155-41.688316807
197.44700626962-2.86338724113.927415810428.91936549905-5.384238661386.577174395760.4096221411920.421030404854-1.10175331639-0.545182573676-0.602101595426-0.2716352825911.781631992152.34762743562-0.1804249355711.058998889270.0543898697986-0.136580465730.714312914021-0.06008887405650.960057882135-24.5007454277-36.8118235164-42.589933159
209.308248934175.3125296697-3.698845967097.20111697022-5.030665439463.5754062633-0.864149133405-0.3535301966110.0378397951820.9359858156510.515629150148-0.989646218961-0.07207385469030.3867154839960.3395316262441.370840070910.0117572316485-0.2210490440360.6405361794480.02765112413390.710224438394-10.94592739793.22119286876-56.7832157914
212.175538608253.29774893487-1.868005208677.875195095090.08839987756778.959756082310.4388220776760.870514566815-0.366014725448-1.586679536520.7307790527420.49916077202-0.716610134246-2.43745273504-1.283663798650.9749738356810.112902149544-0.1996133661091.055025666530.07441979404950.774886291569-22.48549425351.74757296486-59.5158708402
228.132062613291.99021100636-2.351238455843.06478172393.687983374057.722551771220.6351091863280.7002074258350.2800317532980.304013746838-0.4251384238690.1229691388420.0840282228136-0.795861288422-0.1614668111191.119542644140.104931080701-0.2154238253460.5131667801850.05630975569350.703052394868-20.8729682291-6.69289845584-54.9501716747
234.837312756450.9566850093321.163534770614.00655633926-1.68111982298.145331673230.175593189294-0.17013634219-0.05444894004170.430644125049-0.174132852111-0.4941011175960.7127957116210.1171302129280.007767617548450.9799479274050.0789080473698-0.1284242744270.4109344376880.03701496304910.70032507252-9.99240781081-8.0974946083-46.7160628336
246.666435151773.725141491023.217098091563.876106731552.033671861256.612166348790.1403865923370.4556098505530.202052833813-0.5502697995610.145957444944-0.0878574891217-0.06441858422010.696864937558-0.2874178408120.8771132813030.0715465037875-0.05108937781890.4734039123530.07549804209910.649213564599-6.71243376833.35582722637-49.1021726071
256.76101708764-5.81514773683-6.533220467445.12428306525.235678318036.72468473728-0.785802178111-1.723177829541.077714926050.5845582620680.805873269656-1.39800443940.455236393932.422238952490.05325777615351.101022445930.0993865137315-0.1137964702861.272741775810.03013216700021.002920940510.722236860209-1.21672468996-38.4430939171
263.65795135419-1.87554447527-3.115079473969.55346696216-2.921565151994.98892329606-0.0053710189153-0.420175075428-0.4285086208820.62851518360.1322186527550.2448140531240.06411635915550.248265468884-0.1096463879470.874480810014-0.160389797746-0.1694332131210.843957062996-0.03930775321690.831529109745-14.248172492239.1443323418-4.66167655968
278.669106822131.72530116863-7.799261905544.00108272237-1.764347758417.61144518856-0.438010737812-0.7259459115260.8111152767-0.6697577361930.3776601891330.2882507383880.4011553742-0.01100278667020.1062362135460.853807912311-0.0695960384298-0.3506672492220.655086516102-0.09807979558420.817019486435-10.335654346832.9641277898-12.0432693538
285.13389452424-0.239926087268-3.796608510325.675646078830.06424604364972.7763870483-0.1138960515360.845396792601-0.327657403034-0.4099083980680.437327364469-0.0877759242735-0.3490904823320.0366654885931-0.4147620176021.00019240573-0.0395093613367-0.1837090153090.849897424134-0.1436926094860.606686754101-6.1160201937344.1832952666-18.6342291727
297.363754773434.059105920283.466360640997.169303369163.962789344277.788506947490.102532207955-0.2213905356510.6425897469330.363377957857-0.1823774862770.374616553438-0.229102716894-0.1067941804990.1197998352410.758104392959-0.0446268992452-0.1368869764620.668947931143-0.02223868919240.710304870421-8.4224288147250.8243100067-8.82258815067
304.37115854246-4.416893026873.564706910366.83657428091-3.53203701068.25446044054-0.2377044399590.8231664752271.57799464970.0637625786123-0.0487030798425-1.32588999403-1.11244670790.1843322265330.1871708390851.01440182168-0.119811396931-0.1893268764290.731260475026-0.02058970203971.09380239002-1.0194263531558.6840479301-17.2910663289
314.81599022111-5.10336161605-4.46440336285.429428691014.41306807924.93349103876-0.234751203207-0.7870215644121.408140465530.2942543647990.49927506399-0.6437653829060.7001044027210.368497699613-0.1953904318370.64497540510.101809149358-0.231728269270.741249822679-0.05380781199891.1552085375912.000107842415.1421784035-21.0201969336
324.3903847284-5.53661042851-3.045131136278.259712356821.016953288268.60155432391-0.368550508531-1.422757034240.2830801606040.2879303175510.337803921217-0.498611273552-0.1419037478161.27937878287-0.1203167355770.758927169858-0.0380746829736-0.2217113686670.7858663385230.02121376122371.100180850958.4888283232123.666529501-12.7542828573
332.14523211080.5083921995641.679152571826.392698474495.425168318965.27234903172-0.433619455665-0.842753645486-0.840574933389-0.437148967051-0.1127087897220.236643444014-0.982840591674-1.613338648480.5232131739580.888133291728-0.0812075712144-0.2226759381340.699931880804-0.03461549092091.05936898461-1.2430460279126.7466582247-25.0705354123
344.95765550222-6.295928826474.906632922768.49581275791-6.079507867358.341255019741.121906826320.2817059899130.413060192892-1.24323538588-0.428649311906-0.2505862916990.1120660430740.539445155112-0.6150695685540.744971375613-0.101216283725-0.005073481671320.8378068231430.08744607143141.1860603218611.043326176927.4951553838-29.8059652575
352.09382523665-0.9630916713970.5816060315894.352015658954.096177126877.375898187060.1520879136960.4951542973470.1667155311870.362777932875-0.222700478529-0.1704140573170.23615843487-0.242076985560.174444003540.719070724521-0.116208796875-0.2256064471370.4389877269630.1240577296410.9002367580957.3613324492719.5932061276-25.6211575825
366.74879136615-0.176364085374-1.67725850184.22988717491.814163307362.30859021246-0.6067712952290.774484303248-0.4605023421580.0736195110437-0.0600735818436-0.8145539239680.389573424358-0.4177565693220.8460480551860.873269943572-0.05918533055840.02071105124830.6626994013660.05325275579250.8036685035866.7764777512310.477667524-30.9985391929
377.408176811954.13877097627-6.591804575613.603429918-4.877865444338.07145098062-0.7800927801672.879588831030.256286431119-0.8808757195740.2735832541410.2350775039740.113294672189-1.39167524350.4502886341310.875581145145-0.164622736452-0.2030871198151.075689377-0.04462352653540.9909336322911.6928359334219.2306242567-40.2432181224
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 320 through 368 )
2X-RAY DIFFRACTION2chain 'A' and (resid 369 through 399 )
3X-RAY DIFFRACTION3chain 'A' and (resid 400 through 448 )
4X-RAY DIFFRACTION4chain 'A' and (resid 449 through 466 )
5X-RAY DIFFRACTION5chain 'B' and (resid 320 through 328 )
6X-RAY DIFFRACTION6chain 'B' and (resid 329 through 353 )
7X-RAY DIFFRACTION7chain 'B' and (resid 354 through 368 )
8X-RAY DIFFRACTION8chain 'B' and (resid 369 through 399 )
9X-RAY DIFFRACTION9chain 'B' and (resid 400 through 425 )
10X-RAY DIFFRACTION10chain 'B' and (resid 426 through 441 )
11X-RAY DIFFRACTION11chain 'B' and (resid 442 through 465 )
12X-RAY DIFFRACTION12chain 'C' and (resid 320 through 328 )
13X-RAY DIFFRACTION13chain 'C' and (resid 329 through 345 )
14X-RAY DIFFRACTION14chain 'C' and (resid 346 through 368 )
15X-RAY DIFFRACTION15chain 'C' and (resid 369 through 383 )
16X-RAY DIFFRACTION16chain 'C' and (resid 384 through 400 )
17X-RAY DIFFRACTION17chain 'C' and (resid 401 through 425 )
18X-RAY DIFFRACTION18chain 'C' and (resid 426 through 448 )
19X-RAY DIFFRACTION19chain 'C' and (resid 449 through 465 )
20X-RAY DIFFRACTION20chain 'D' and (resid 321 through 333 )
21X-RAY DIFFRACTION21chain 'D' and (resid 334 through 345 )
22X-RAY DIFFRACTION22chain 'D' and (resid 346 through 368 )
23X-RAY DIFFRACTION23chain 'D' and (resid 369 through 399 )
24X-RAY DIFFRACTION24chain 'D' and (resid 400 through 448 )
25X-RAY DIFFRACTION25chain 'D' and (resid 449 through 465 )
26X-RAY DIFFRACTION26chain 'E' and (resid 322 through 345 )
27X-RAY DIFFRACTION27chain 'E' and (resid 346 through 368 )
28X-RAY DIFFRACTION28chain 'E' and (resid 369 through 399 )
29X-RAY DIFFRACTION29chain 'E' and (resid 400 through 448 )
30X-RAY DIFFRACTION30chain 'E' and (resid 449 through 465 )
31X-RAY DIFFRACTION31chain 'F' and (resid 321 through 333 )
32X-RAY DIFFRACTION32chain 'F' and (resid 334 through 368 )
33X-RAY DIFFRACTION33chain 'F' and (resid 369 through 383 )
34X-RAY DIFFRACTION34chain 'F' and (resid 384 through 399 )
35X-RAY DIFFRACTION35chain 'F' and (resid 400 through 425 )
36X-RAY DIFFRACTION36chain 'F' and (resid 426 through 448 )
37X-RAY DIFFRACTION37chain 'F' and (resid 449 through 465 )

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