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- PDB-6v3r: Crystal structure of murine cycloxygenase in complex with a harma... -

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Basic information

Entry
Database: PDB / ID: 6v3r
TitleCrystal structure of murine cycloxygenase in complex with a harmaline analog, 4,9-dihydro-3H-pyrido[3,4-b]indole
ComponentsProstaglandin G/H synthase 2
KeywordsOXIDOREDUCTASE/INHIBITOR / Prostaglandin G/H synthase 2 / CYCLOOXYGENASE-2 / OXIDOREDUCTASE / INHIBITOR COMPLEX / MEMBRANE PROTEIN / OXIDOREDUCTASE-INHIBITOR complex
Function / homology
Function and homology information


Biosynthesis of DHA-derived SPMs / Biosynthesis of EPA-derived SPMs / Biosynthesis of DPAn-3 SPMs / Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives / Synthesis of 15-eicosatetraenoic acid derivatives / cellular response to non-ionic osmotic stress / : / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity ...Biosynthesis of DHA-derived SPMs / Biosynthesis of EPA-derived SPMs / Biosynthesis of DPAn-3 SPMs / Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives / Synthesis of 15-eicosatetraenoic acid derivatives / cellular response to non-ionic osmotic stress / : / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity / cyclooxygenase pathway / negative regulation of intrinsic apoptotic signaling pathway in response to osmotic stress / positive regulation of prostaglandin biosynthetic process / regulation of neuroinflammatory response / response to selenium ion / positive regulation of fever generation / prostaglandin secretion / cellular response to fluid shear stress / response to nematode / nuclear inner membrane / prostaglandin biosynthetic process / dioxygenase activity / bone mineralization / nuclear outer membrane / decidualization / brown fat cell differentiation / keratinocyte differentiation / positive regulation of brown fat cell differentiation / embryo implantation / peroxidase activity / regulation of blood pressure / regulation of cell population proliferation / cellular response to hypoxia / response to oxidative stress / neuron projection / heme binding / endoplasmic reticulum membrane / negative regulation of apoptotic process / enzyme binding / protein homodimerization activity / metal ion binding / cytosol / cytoplasm
Similarity search - Function
: / Myeloperoxidase, subunit C / Haem peroxidase domain superfamily, animal type / Haem peroxidase, animal-type / Haem peroxidase domain superfamily, animal type / Animal haem peroxidase / Animal heme peroxidase superfamily profile. / Laminin / Laminin / EGF-like domain ...: / Myeloperoxidase, subunit C / Haem peroxidase domain superfamily, animal type / Haem peroxidase, animal-type / Haem peroxidase domain superfamily, animal type / Animal haem peroxidase / Animal heme peroxidase superfamily profile. / Laminin / Laminin / EGF-like domain / Haem peroxidase superfamily / EGF-like domain profile. / EGF-like domain / Ribbon / Orthogonal Bundle / Mainly Beta / Mainly Alpha
Similarity search - Domain/homology
PROTOPORPHYRIN IX CONTAINING FE / Chem-Y8A / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.66 Å
AuthorsXu, S. / Uddin, M.J. / Banerjee, S. / Marnett, L.J.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Cancer Institute (NIH/NCI)CA89450 United States
CitationJournal: Acs Med.Chem.Lett. / Year: 2020
Title: Harmaline Analogs as Substrate-Selective Cyclooxygenase-2 Inhibitors.
Authors: Uddin, M.J. / Xu, S. / Crews, B.C. / Aleem, A.M. / Ghebreselasie, K. / Banerjee, S. / Marnett, L.J.
History
DepositionNov 26, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 26, 2020Provider: repository / Type: Initial release
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _pdbx_entity_nonpoly.entity_id / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Nov 4, 2020Group: Database references / Structure summary / Category: chem_comp / citation / citation_author
Item: _chem_comp.pdbx_synonyms / _citation.journal_volume ..._chem_comp.pdbx_synonyms / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 2.2Oct 11, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.3Nov 13, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Prostaglandin G/H synthase 2
B: Prostaglandin G/H synthase 2
C: Prostaglandin G/H synthase 2
D: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)277,20426
Polymers269,3314
Non-polymers7,87322
Water4,396244
1
A: Prostaglandin G/H synthase 2
B: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,60213
Polymers134,6652
Non-polymers3,93711
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10480 Å2
ΔGint-27 kcal/mol
Surface area42230 Å2
MethodPISA
2
C: Prostaglandin G/H synthase 2
D: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,60213
Polymers134,6652
Non-polymers3,93711
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10500 Å2
ΔGint-26 kcal/mol
Surface area42170 Å2
MethodPISA
Unit cell
Length a, b, c (Å)217.154, 124.379, 136.539
Angle α, β, γ (deg.)90.000, 123.838, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Prostaglandin G/H synthase 2 / Cyclooxygenase-2 / COX-2 / Glucocorticoid-regulated inflammatory cyclooxygenase / Gripghs / ...Cyclooxygenase-2 / COX-2 / Glucocorticoid-regulated inflammatory cyclooxygenase / Gripghs / Macrophage activation-associated marker protein P71/73 / PES-2 / PHS II / Prostaglandin H2 synthase 2 / PGHS-2 / Prostaglandin-endoperoxide synthase 2 / TIS10 protein


Mass: 67332.711 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Ptgs2, Cox-2, Cox2, Pghs-b, Tis10 / Plasmid: pVL1393 / Cell line (production host): Sf21 / Production host: Spodoptera frugiperda (fall armyworm)
References: UniProt: Q05769, prostaglandin-endoperoxide synthase

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Sugars , 3 types, 14 molecules

#2: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 4 / Source method: isolated from a natural source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#4: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#5: Sugar ChemComp-BOG / octyl beta-D-glucopyranoside / Beta-Octylglucoside / octyl beta-D-glucoside / octyl D-glucoside / octyl glucoside


Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C14H28O6 / Comment: detergent*YM
IdentifierTypeProgram
b-octylglucosideIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0

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Non-polymers , 3 types, 252 molecules

#3: Chemical
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#6: Chemical
ChemComp-Y8A / 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline


Mass: 338.831 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C20H19ClN2O / Feature type: SUBJECT OF INVESTIGATION
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 244 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.01 Å3/Da / Density % sol: 59.2 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6.7
Details: mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM ...Details: mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K
PH range: 6.4-7.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97918 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 13, 2016
RadiationMonochromator: Cryogenically-cooled single crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.66→102.39 Å / Num. obs: 85034 / % possible obs: 97.95 % / Redundancy: 3.1 % / Biso Wilson estimate: 42.64 Å2 / CC1/2: 0.988 / Rmerge(I) obs: 0.1573 / Rpim(I) all: 0.1063 / Rrim(I) all: 0.1905 / Net I/σ(I): 8.39
Reflection shellResolution: 2.66→2.757 Å / Redundancy: 3 % / Rmerge(I) obs: 1.076 / Mean I/σ(I) obs: 1.05 / Num. unique obs: 7373 / CC1/2: 0.521 / Rpim(I) all: 0.738 / % possible all: 85.82

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3NT1

3nt1


Resolution: 2.66→102.39 Å / SU ML: 0.4229 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 31.0923
RfactorNum. reflection% reflection
Rfree0.2638 2536 3 %
Rwork0.2194 --
obs0.2207 84666 97.96 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 49.35 Å2
Refinement stepCycle: LAST / Resolution: 2.66→102.39 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17896 0 532 247 18675
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002119104
X-RAY DIFFRACTIONf_angle_d0.550926010
X-RAY DIFFRACTIONf_chiral_restr0.04062746
X-RAY DIFFRACTIONf_plane_restr0.00373336
X-RAY DIFFRACTIONf_dihedral_angle_d19.74677066
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.66-2.710.38021000.32283507X-RAY DIFFRACTION75.4
2.71-2.770.34891430.30544556X-RAY DIFFRACTION98.95
2.77-2.830.33761520.30394607X-RAY DIFFRACTION99.33
2.83-2.890.331370.31094620X-RAY DIFFRACTION99.17
2.89-2.970.40871480.3114636X-RAY DIFFRACTION99.36
2.97-3.050.34671430.29494596X-RAY DIFFRACTION99.68
3.05-3.140.35211380.27534618X-RAY DIFFRACTION99.85
3.14-3.240.30741470.25814635X-RAY DIFFRACTION99.87
3.24-3.350.28891380.25294657X-RAY DIFFRACTION99.92
3.35-3.490.2821440.23484658X-RAY DIFFRACTION99.88
3.49-3.650.28731420.2534505X-RAY DIFFRACTION97.85
3.65-3.840.33141400.25814569X-RAY DIFFRACTION98.04
3.84-4.080.21231480.17924643X-RAY DIFFRACTION99.73
4.08-4.390.20471420.16044655X-RAY DIFFRACTION99.77
4.39-4.840.20751430.14894649X-RAY DIFFRACTION99.58
4.84-5.540.20441410.15144659X-RAY DIFFRACTION99.32
5.54-6.970.2071430.19724672X-RAY DIFFRACTION99.22
6.97-102.390.21271470.18214688X-RAY DIFFRACTION98.23
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)
1-0.0281298289271-0.3889814430730.4448665458312.38668250476-1.777156190625.82775117048-0.203609726127-0.1350450637910.4828972918270.390714913096-0.0656740946506-0.0129343050445-1.178025595160.3135974769350.3005985852180.596772456721-0.0395955466617-0.2973194181740.429096547294-0.06700572955470.686090019561-41.2471080156-6.9156897928719.6204530065
25.514827693951.094567210310.5435033204174.801863412090.7805200067487.65307523677-0.24866578809-0.3188449304580.746713774084-0.02698406686680.2504304618050.0377536228123-0.663554689522-0.581367734302-0.02513599958630.3936127790280.0525077797717-0.04459603849960.315123329427-0.1307028569250.479988464449-55.0734074996-22.024031152139.1104715329
32.37183903945-0.6753411399782.950333147431.38337531679-0.6410719936235.1405468613-0.06506602956140.09165890352910.379208002150.237041403482-0.160717425025-0.540306024775-0.1403937094330.3314962429990.192651404990.352261748605-0.024141020937-0.09236350232180.235620408710.008110002371470.425952404485-32.9840397-22.990856527511.9214593345
41.18218971759-0.213396560562-0.5208430360641.84881722473-0.994704587892.219189336470.09074882201560.0406436969224-0.0714749703452-0.02387619514730.1725709981120.01248811324830.468509866305-0.094624088802-0.2801593726750.4106789218070.0164255710914-0.2217636509640.267494151499-0.03401577259820.529019282359-37.2550605974-38.214058613124.7881652431
52.15754557727-1.55107590261-1.002083118813.73563326197-0.9283291332771.47346986684-0.09956574009060.009160172283440.04000747238840.01106804821930.018833111283-0.2580054225980.07913945418450.02332543674050.04152372048670.398416397622-0.0357105736201-0.1839244110920.324550896748-0.005880310947080.377495643931-45.521575338-56.018211489918.3857801573
61.11491888498-0.3810195711340.1911570243321.64805467366-0.6432443134811.2351760860.0960394993746-0.19102258401-0.2037796577270.1666805831020.0755691750491-0.004032665819810.196278777247-0.032083810791-0.1698992714610.339800918462-0.0224727560526-0.1423954271810.322778713961-0.01174932064390.342884436701-53.5342280566-39.564845321626.9283146165
76.319098411232.21630445231-2.001586603643.96060731475-0.5664995865310.8456155186850.364816270451-0.500967137192-0.9909007050610.667627156493-0.333946288335-0.8443429121280.1383301922230.418995703209-0.0137246159070.6264407548790.0115732687014-0.3252427844290.4319325054310.06569222932230.679690780911-33.4791669995-53.213890664135.3124929401
81.10237144331-1.007082981410.3154447427041.07176385443-0.7289956610511.07494646189-0.110641989145-0.09079535365340.25110937970.2680486700470.0712846527533-0.266977482659-0.1197611658640.2201836255930.04956212163860.401942516445-0.0146704291093-0.1956583754520.399377933412-0.04937529685510.487093095474-30.0596753649-24.260654265927.8707704862
93.994570682620.6656983167870.6631083610833.392074958150.7367941377171.7438715522-0.190064089797-0.6610779047220.2418137426930.6379096924060.116510810662-0.331657002317-0.178711078873-0.4787130693670.08071096707350.363656023963-0.00463642104226-0.09246646380930.386423490772-0.04972186772440.288812406507-57.2586395063-42.112979017632.4456817602
101.04526706279-0.4278838138930.09326341973484.68115907719-3.426523106953.41688507996-0.0140697327728-0.2628683200750.1046081585030.254091028820.4758881404990.713141338606-0.343262396562-0.742854636518-0.4631069875280.3859183330250.0950052347023-0.05466516324390.677750502118-0.06821190121880.497282242072-81.1264985099-26.385416018715.0550154871
111.044081274120.5028666979760.409894827486.48925246761-3.290674603451.80331262146-0.00573832471205-0.2839229661050.2046292941880.6764558916820.3259738919970.39604001887-0.322164659298-0.371127544796-0.3024449681070.3679138901620.0680475842258-0.02308630994910.504503232898-0.05295062458930.409478843891-68.9179432222-23.667266803810.2591765348
120.7980920049260.140148222140.1862768680.78999837801-0.3847427391821.338489587590.08870211984190.0247946977938-0.246438526982-0.0758731791898-0.01309231117940.06659271189730.141732293179-0.134984614857-0.07227155646740.3734689404620.0128404688962-0.1195215441230.27357136646-0.006880440661960.376803948706-63.1476051198-32.3490086827-8.47596793744
135.890428422823.903305983493.369809102922.191313504982.994335790714.47425789679-0.3066847190890.703561607004-0.127025604421-0.7635843138030.399921834464-0.268913065436-0.1726524096690.172975629862-0.2659631835470.3817952653870.0131849807799-0.04104935535560.3858786002240.06495839762910.355928332598-51.4916450242-23.8986817777-17.8594904731
141.107228704180.2675993601760.09021352767630.911887983721-0.09736552750150.548916646117-0.02460262666230.1052451207550.0695280909123-0.162931214319-0.01666504952060.142196227736-0.00889961800203-0.1493666162970.02876944679050.3643793319370.00507430641995-0.1472497191080.365672945469-0.001991048437840.403335283892-68.7777359798-24.0205947711-8.64506125722
152.442678835071.289417864870.05049896143052.50864181045-0.7017843143290.953872077671-0.1940214453990.01871031936580.321846438687-0.009477166687060.1492551827740.303109889962-0.15819061399-0.1947813452150.04675257957360.3571652046110.0700835093815-0.1206447218110.327717181363-0.05251077045040.356504452167-69.7619379503-20.1445509017-4.78143520607
163.483521320463.757202797680.07353789116834.65763016044-0.1083561965531.53148668732-0.3378516801790.658703059059-0.347911485829-0.4045077228740.343904989333-0.1685773748050.1518737344170.2794813769420.02899383624420.3343347007490.0917826733679-0.06685840800090.560175702566-0.1018699276430.45525691925525.0003945638-44.019527061427.413214466
170.8198438661162.053812055730.6185183072249.60313382371-0.01144036178630.299006112087-0.04323409830540.324980535494-0.1456447832020.4225719030110.122845603449-1.107448061330.3072277431380.110308455829-0.1463034040860.4133167148230.0939380640161-0.1385615046860.521591533407-0.04041156210110.51621916559922.9819437009-46.88072870740.4193088334
182.962683186530.924774098536-0.3623181245430.6836425213210.2774425543640.504965171318-0.2388430017770.4910573357180.657527249997-0.1133195699610.1397771251580.128607058385-0.257394089132-0.03037692842010.106786771490.4154025060270.0126956496437-0.1860574019640.3714536836220.01621089541380.50730101512512.7147192301-26.967329385336.1737837863
190.7567349552850.2198962349540.234864614550.8561381774070.007426508005151.192771840050.06761340550820.00222092165936-0.1379645673490.02466474352880.01527359844240.06045445689280.0667678185727-0.15988858321-0.09157453634520.305963528644-0.0141042194421-0.1114624994080.374281161535-0.004456749401570.4203280469785.58319640734-47.458845363156.0590841134
204.17195265131-4.116584556650.1824788748854.92831154315-2.031265965684.55583405203-0.07678676751190.202082536168-0.0819450114738-0.4178489452410.1298783368841.06985453920.21215726279-0.824967977985-0.01138999858290.330163525145-0.0780205408141-0.1318414057180.4564958462370.03615228238040.599273219946-14.0086138794-48.497672380952.47236743
212.476204989860.695331304784-0.1236480684731.967199205340.6392610187011.30422611533-0.1253841575140.4236452781710.164117490101-0.434576516680.009302646565030.264377319486-0.168960175484-0.1851204331120.111538016830.3180659014140.00871458263471-0.1293099336090.402506118541-0.002171856704330.3388305981635.89221552008-38.945345373430.8796593798
225.443467421171.76004472844-0.203935400322.35847330473-0.8051431579191.374164116980.2304197376180.111704624268-0.704986308469-0.02114964587420.137133118621-0.08548372557910.430465756658-0.0316332868968-0.4015207140410.447551508330.0323580218517-0.2127979280160.312014001291-0.02549846379260.5804257610039.38918151754-60.215001837255.6477746728
235.005514776511.53271220822-1.624403104281.44319163192-1.244511918061.192487364750.114380636732-0.0655364313407-1.13427695454-0.133523707683-0.103347098161-0.2000719007020.174582409989-0.01591679863840.02185598857940.5108305077360.0352593031413-0.2530601130740.410540664497-0.08182551460930.70050003205742.2828435788-60.886392614762.3232039797
246.80905916841.07471034133-5.70198412418-0.00691293920048-0.8805732434096.13127250899-0.1587938975330.0812242306808-0.0990979857352-0.03990463686120.133375701317-0.102910418910.7043734330550.1134688912570.05813832745810.4621133093830.0619601140315-0.2065663178290.46973215298-0.03807334311680.61350969671638.619549725-49.264999968956.244921436
251.20473883957-0.07601972827250.6596300759480.908738381292-0.06304268673980.934054046766-0.0207701155715-0.03670073686840.1094342782710.330121330369-0.0177566070861-0.258547460881-0.1371652461850.1494798037820.05539712276030.3466902452780.00810708003112-0.1761835031290.348276020551-0.02400112818840.47082175723838.6219117156-26.99752626463.0263212735
261.40887241640.06656940246660.7960256957270.432486342732-0.2900129706441.583627654290.00600178088266-0.0127756097610.04975689266870.207179175924-0.0402036647733-0.280987714433-0.01600757726630.2253322757030.02820129729350.3761824822720.0362488636492-0.1767836969680.335799835624-0.03868125678420.5372918416148.5499402919-37.068000816264.8451319873
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 33 through 94 )
2X-RAY DIFFRACTION2chain 'A' and (resid 95 through 123 )
3X-RAY DIFFRACTION3chain 'A' and (resid 124 through 181 )
4X-RAY DIFFRACTION4chain 'A' and (resid 182 through 229 )
5X-RAY DIFFRACTION5chain 'A' and (resid 230 through 295 )
6X-RAY DIFFRACTION6chain 'A' and (resid 296 through 390 )
7X-RAY DIFFRACTION7chain 'A' and (resid 391 through 428 )
8X-RAY DIFFRACTION8chain 'A' and (resid 429 through 535 )
9X-RAY DIFFRACTION9chain 'A' and (resid 536 through 583 )
10X-RAY DIFFRACTION10chain 'B' and (resid 33 through 105A)
11X-RAY DIFFRACTION11chain 'B' and (resid 106 through 138 )
12X-RAY DIFFRACTION12chain 'B' and (resid 139 through 269 )
13X-RAY DIFFRACTION13chain 'B' and (resid 270 through 319 )
14X-RAY DIFFRACTION14chain 'B' and (resid 320 through 485 )
15X-RAY DIFFRACTION15chain 'B' and (resid 486 through 583 )
16X-RAY DIFFRACTION16chain 'C' and (resid 33 through 105A)
17X-RAY DIFFRACTION17chain 'C' and (resid 106 through 138 )
18X-RAY DIFFRACTION18chain 'C' and (resid 139 through 181 )
19X-RAY DIFFRACTION19chain 'C' and (resid 182 through 393 )
20X-RAY DIFFRACTION20chain 'C' and (resid 394 through 428 )
21X-RAY DIFFRACTION21chain 'C' and (resid 429 through 535 )
22X-RAY DIFFRACTION22chain 'C' and (resid 536 through 583 )
23X-RAY DIFFRACTION23chain 'D' and (resid 33 through 105A)
24X-RAY DIFFRACTION24chain 'D' and (resid 106 through 138 )
25X-RAY DIFFRACTION25chain 'D' and (resid 139 through 346 )
26X-RAY DIFFRACTION26chain 'D' and (resid 347 through 583 )

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