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- PDB-6bl4: Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenedia... -

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Basic information

Entry
Database: PDB / ID: 6bl4
TitleCrystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate
ComponentsProstaglandin G/H synthase 2
KeywordsOXIDOREDUCTASE/INHIBITOR / protein-inhibitor complex / fluorescent inhibitor / 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 / positive regulation of platelet-derived growth factor production / hair cycle / cellular response to homocysteine / Nicotinamide salvage ...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 / positive regulation of platelet-derived growth factor production / hair cycle / cellular response to homocysteine / Nicotinamide salvage / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / positive regulation of fibroblast growth factor production / prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity / cyclooxygenase pathway / positive regulation of transforming growth factor beta production / cellular response to lead ion / negative regulation of synaptic transmission, dopaminergic / negative regulation of intrinsic apoptotic signaling pathway in response to osmotic stress / positive regulation of prostaglandin biosynthetic process / regulation of neuroinflammatory response / positive regulation of synaptic plasticity / response to fatty acid / response to fructose / positive regulation of smooth muscle contraction / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / positive regulation of fever generation / response to vitamin D / prostaglandin secretion / cellular response to fluid shear stress / response to selenium ion / response to nematode / nuclear outer membrane / response to angiotensin / nuclear inner membrane / response to manganese ion / prostaglandin biosynthetic process / negative regulation of smooth muscle contraction / positive regulation of cell migration involved in sprouting angiogenesis / cellular response to ATP / maintenance of blood-brain barrier / bone mineralization / negative regulation of calcium ion transport / negative regulation of cell cycle / decidualization / response to tumor necrosis factor / positive regulation of vascular endothelial growth factor production / brown fat cell differentiation / response to glucocorticoid / keratinocyte differentiation / positive regulation of vasoconstriction / positive regulation of brown fat cell differentiation / embryo implantation / positive regulation of synaptic transmission, glutamatergic / learning / positive regulation of smooth muscle cell proliferation / peroxidase activity / caveola / regulation of blood pressure / memory / positive regulation of protein import into nucleus / cellular response to mechanical stimulus / positive regulation of nitric oxide biosynthetic process / response to estradiol / regulation of cell population proliferation / cellular response to heat / cellular response to lipopolysaccharide / angiogenesis / cellular response to hypoxia / response to oxidative stress / neuron projection / positive regulation of apoptotic process / response to xenobiotic stimulus / negative regulation of cell population proliferation / heme binding / endoplasmic reticulum membrane / negative regulation of apoptotic process / enzyme binding / protein homodimerization activity / protein-containing complex / 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
Chem-DXS / PROTOPORPHYRIN IX CONTAINING FE / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.22 Å
AuthorsXu, S. / Uddin, M.J. / Banerjee, S. / Marnett, L.J.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) United States
National Institutes of Health/National Cancer Institute (NIH/NCI) United States
CitationJournal: J.Biol.Chem. / Year: 2019
Title: Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site.
Authors: Xu, S. / Uddin, M.J. / Banerjee, S. / Duggan, K. / Musee, J. / Kiefer, J.R. / Ghebreselasie, K. / Rouzer, C.A. / Marnett, L.J.
History
DepositionNov 9, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 14, 2018Provider: repository / Type: Initial release
Revision 1.1Feb 20, 2019Group: Author supporting evidence / Data collection / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2Mar 13, 2019Group: Data collection / Category: diffrn_detector / Item: _diffrn_detector.detector / _diffrn_detector.type
Revision 1.3May 15, 2019Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.4Jun 12, 2019Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.5Dec 4, 2019Group: Author supporting evidence / Category: pdbx_audit_support
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.occupancy / _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 2.1Oct 4, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 2.2Oct 23, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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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)279,25929
Polymers269,3314
Non-polymers9,92825
Water25,8341434
1
A: Prostaglandin G/H synthase 2
B: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)139,48314
Polymers134,6652
Non-polymers4,81812
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10920 Å2
ΔGint-15 kcal/mol
Surface area41670 Å2
MethodPISA
2
C: Prostaglandin G/H synthase 2
D: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)139,77515
Polymers134,6652
Non-polymers5,11013
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11280 Å2
ΔGint-12 kcal/mol
Surface area41700 Å2
MethodPISA
Unit cell
Length a, b, c (Å)214.795, 120.414, 134.417
Angle α, β, γ (deg.)90.000, 123.600, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A
21chain B
31chain C
41chain D

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / End auth comp-ID: GLN / End label comp-ID: GLN / Auth seq-ID: 33 - 583 / Label seq-ID: 1 - 552

Dom-IDSelection detailsAuth asym-IDLabel asym-ID
1chain AAA
2chain BBB
3chain CCC
4chain DDD

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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 / Production host: Spodoptera frugiperda (fall armyworm)
References: UniProt: Q05769, prostaglandin-endoperoxide synthase

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Sugars , 3 types, 17 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 genetically manipulated 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 genetically manipulated 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
#6: 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.: 5
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, 1442 molecules

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


Mass: 616.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#5: Chemical
ChemComp-DXS / 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide


Mass: 633.157 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C33H33ClN4O5S
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1434 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.85 Å3/Da / Density % sol: 56.85 %
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

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.97918 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jun 24, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.22→111.96 Å / Num. obs: 138444 / % possible obs: 98.7 % / Redundancy: 2.3 % / CC1/2: 0.985 / Rmerge(I) obs: 0.11 / Rpim(I) all: 0.093 / Rrim(I) all: 0.144 / Net I/σ(I): 9.3 / Num. measured all: 325121 / Scaling rejects: 1
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) all% possible all
2.22-2.342.40.677200050.5550.5660.88697.9
7.02-111.962.30.02745420.9970.0240.03699.3

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Processing

Software
NameVersionClassification
Aimless0.1.27data scaling
PHENIX1.12_2829refinement
PDB_EXTRACT3.22data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3nt1

3nt1


Resolution: 2.22→111.959 Å / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 22.61
RfactorNum. reflection% reflection
Rfree0.2195 4148 3 %
Rwork0.1886 --
obs0.1895 138373 98.47 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 97.2 Å2 / Biso mean: 35.7512 Å2 / Biso min: 12.84 Å2
Refinement stepCycle: final / Resolution: 2.22→111.959 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17896 0 672 1446 20014
Biso mean--43.49 38.12 -
Num. residues----2208
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01219161
X-RAY DIFFRACTIONf_angle_d1.01326081
X-RAY DIFFRACTIONf_chiral_restr0.22753
X-RAY DIFFRACTIONf_plane_restr0.0063320
X-RAY DIFFRACTIONf_dihedral_angle_d19.6187107
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A11073X-RAY DIFFRACTION4.974TORSIONAL
12B11073X-RAY DIFFRACTION4.974TORSIONAL
13C11073X-RAY DIFFRACTION4.974TORSIONAL
14D11073X-RAY DIFFRACTION4.974TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.22-2.24520.33961390.28274395453497
2.2452-2.27160.29891410.27534427456898
2.2716-2.29940.29041300.26764429455998
2.2994-2.32850.30371320.2644435456798
2.3285-2.35910.30291500.25924467461798
2.3591-2.39140.31481360.24834393452998
2.3914-2.42560.25761340.24344426456098
2.4256-2.46180.29881490.24244457460698
2.4618-2.50030.27171310.23194462459398
2.5003-2.54130.2661320.22344427455998
2.5413-2.58510.23911390.22524466460598
2.5851-2.63210.27741390.22244440457998
2.6321-2.68270.2411400.21864495463598
2.6827-2.73750.23551350.21054479461498
2.7375-2.7970.25741410.20724444458598
2.797-2.86210.26061440.21764443458798
2.8621-2.93370.24251380.21114463460199
2.9337-3.0130.20731360.20924473460999
3.013-3.10170.29421280.19864493462199
3.1017-3.20180.23281470.19154478462599
3.2018-3.31620.22211440.19014449459399
3.3162-3.4490.22761350.18394537467299
3.449-3.6060.18571370.17134466460399
3.606-3.79610.17171380.15534486462499
3.7961-4.0340.18241400.15184497463799
4.034-4.34540.15441350.14524528466399
4.3454-4.78270.15931390.13584529466899
4.7827-5.47480.15891420.14254558470099
5.4748-6.89750.21391390.17764575471499
6.8975-112.10140.18641380.174608474699
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)
10.3508-0.34530.86462.0124-1.95753.0195-0.11920.00220.28820.38690.01120.0433-0.95130.23910.15590.4572-0.097-0.13160.3253-0.01920.3708-40.6345-2.455618.2958
24.10930.990.82293.41140.10775.8560.1267-0.20440.17440.2082-0.18040.2696-0.6012-0.48230.0310.4530.02140.03840.301-0.13630.3302-54.1022-17.009638.2308
31.6185-0.15280.71960.8753-0.60262.0059-0.06320.1320.13660.1017-0.1431-0.2528-0.14040.36660.19680.2072-0.0562-0.03760.23520.04040.1929-33.5149-24.959417.8744
41.57060.69780.81784.6751-0.7862.06690.13050.0899-0.239-0.1007-0.0596-0.04860.22440.0698-0.09070.15870.02850.00470.1918-0.00160.1349-48.6742-48.097417.7199
57.3858-0.93220.89022.01170.02361.6915-0.07760.0112-0.43080.0294-0.0034-0.18790.13190.18780.07870.2312-0.00380.00460.11970.03530.1422-44.9788-49.403423.29
61.34410.39230.65311.03020.01461.85860.0924-0.24360.11680.2621-0.1410.0363-0.176-0.1380.0510.2032-0.00510.01140.20450.00060.1349-52.4534-30.683526.2827
75.30191.1887-0.37114.56840.88790.26490.0296-0.5379-0.38870.5238-0.0885-0.46640.19150.55270.03570.33540.0151-0.1010.38940.09920.2471-32.739-48.225735.2705
81.8352-0.44770.44671.113-0.43840.9645-0.0751-0.07930.25350.2878-0.1096-0.306-0.29780.37330.17370.2875-0.0981-0.09660.32960.03230.2468-29.5297-19.534927.0753
92.7349-1.15160.47962.4583-1.68112.0259-0.1135-0.3390.01930.32250.13940.0518-0.1487-0.31960.01890.2368-0.0040.02410.2367-0.02510.109-56.8462-37.640632.0763
101.4277-0.61580.25311.4004-2.1163.8291-0.0357-0.4578-0.03210.37940.4350.6078-0.4239-0.5658-0.42330.240.02640.06150.490.05880.378-81.419-28.17417.7886
113.70310.2104-0.11787.16420.43721.7756-0.1591-0.49450.59930.52580.43880.325-0.29920.1702-0.15660.38140.11950.07010.4316-0.10640.4914-73.9912-4.18555.23
121.8789-0.33091.35820.862-0.44241.93260.1694-0.0698-0.2521-0.14510.21290.34570.3207-0.4247-0.310.2164-0.0878-0.04880.34110.08120.2558-72.3761-38.67523.9951
131.77180.5549-0.05341.2829-0.44451.4414-0.05410.1146-0.0329-0.27360.04740.00310.10440.00460.010.2443-0.0259-0.01540.18180.03720.1403-57.0291-23.9391-13.1453
144.09971.53521.53824.00380.09823.1049-0.25060.6191-0.1035-0.79270.2749-0.085-0.03820.3118-0.03550.2357-0.02970.03910.32160.04860.1399-51.4859-21.3781-18.3133
152.5363-0.09820.58020.9119-0.38421.2167-0.04460.01440.28780.04630.07550.1592-0.1377-0.1012-0.02330.2093-0.003-0.02890.16920.0270.1737-60.4257-14.3954-1.3621
163.720.93-1.8664.3911.53813.3015-0.20010.71440.0572-0.82360.31050.46330.1853-0.3427-0.11660.3978-0.0793-0.09210.36390.06720.2468-65.3417-19.9467-28.2226
171.6040.14370.17821.0549-0.1411.31910.02920.0019-0.0171-0.14510.14860.49070.1318-0.5815-0.13950.2087-0.051-0.07190.41350.11040.3503-81.518-28.418-4.3929
181.3990.44361.50311.2704-0.95564.455-0.29350.13190.3325-0.0302-0.06930.1239-0.55790.10080.31740.28850.023-0.05320.15740.01650.2172-56.2446-7.1151-6.8733
193.17331.2196-0.50510.96470.23521.1576-0.30990.6251-0.3349-0.49060.2257-0.24820.04380.24380.1310.398-0.06850.05420.57-0.02320.2348-79.8775-95.005325.1803
201.88380.33471.01943.6425-0.41663.925-0.12020.0679-0.3183-0.19970.3489-0.34540.49380.533-0.16730.50880.02250.09720.4779-0.2010.3831-90.3398-119.091835.0468
211.85580.74760.14631.2166-0.00290.6851-0.06930.1660.137-0.04710.08230.0793-0.035-0.0262-0.0020.1559-0.00020.00370.19670.03660.1367-99.4391-93.7448.5386
224.4923-2.11881.91034.3703-0.24111.6139-0.0887-0.2721-0.05990.32310.16580.31-0.1321-0.2461-0.05790.2213-0.04450.08270.24670.04730.1223-108.4332-102.167662.3273
231.670.29590.62451.4701-0.19761.65540.06720.0788-0.2221-0.071-0.0028-0.15680.1889-0.0185-0.06360.155-0.01710.0010.1668-0.00460.1695-93.8299-108.995849.8275
242.585-1.1569-1.28485.772-0.49734.1650.00520.3322-0.0109-0.10480.1280.90460.0534-0.6919-0.16090.1921-0.0444-0.00470.3730.06740.262-121.1317-103.581550.9643
250.90950.2895-0.02741.1085-0.08971.1887-0.17760.57530.1391-0.34190.16410.0987-0.007-0.02450.01760.2892-0.083-0.03860.45740.07230.1874-101.5011-94.877230.0215
267.50190.82370.90032.4794-0.38050.87480.18730.1555-0.74370.1007-0.0043-0.09780.147-0.0121-0.19260.207-0.0064-0.02120.156-0.01650.151-98.2589-116.350755.0747
273.62761.7-0.08172.0238-0.14120.02310.0013-0.3248-1.2192-0.1017-0.0513-0.43480.26310.20220.05610.39370.0561-0.16880.36130.06750.6551-70.2931-120.980664.7681
284.4694-0.65440.86492.1085-1.14934.052-0.03310.3887-0.6052-0.2318-0.2064-0.31070.16640.19590.17010.3590.10850.09510.3996-0.10080.641-53.863-106.386847.2067
291.33180.40320.44180.67650.14630.7530.1929-0.4482-0.26130.2624-0.1463-0.30080.0965-0.022-0.0450.2813-0.044-0.12570.29410.07880.2962-69.1043-98.498871.8554
302.16580.5720.54832.5397-0.09931.9778-0.0932-0.03710.25120.2513-0.0285-0.2034-0.3430.08670.11030.1926-0.0141-0.05530.19350.01910.2293-69.4636-74.667558.3845
311.27410.30630.25911.1331-0.31741.00830.0884-0.1511-0.20970.2399-0.1242-0.5120.03880.22960.03670.2189-0.0076-0.08840.28990.03480.3685-59.9462-94.826565.1493
322.39152.09750.08483.30880.31642.264-0.11480.4419-0.2691-0.10980.1833-0.6165-0.02630.4599-0.07290.16030.00390.0680.3257-0.01630.3073-60.4753-85.762545.954
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 33 through 93 )A33 - 93
2X-RAY DIFFRACTION2chain 'A' and (resid 94 through 123 )A94 - 123
3X-RAY DIFFRACTION3chain 'A' and (resid 124 through 218 )A124 - 218
4X-RAY DIFFRACTION4chain 'A' and (resid 219 through 269 )A219 - 269
5X-RAY DIFFRACTION5chain 'A' and (resid 270 through 319 )A270 - 319
6X-RAY DIFFRACTION6chain 'A' and (resid 320 through 390 )A320 - 390
7X-RAY DIFFRACTION7chain 'A' and (resid 391 through 428 )A391 - 428
8X-RAY DIFFRACTION8chain 'A' and (resid 429 through 535 )A429 - 535
9X-RAY DIFFRACTION9chain 'A' and (resid 536 through 583 )A536 - 583
10X-RAY DIFFRACTION10chain 'B' and (resid 33 through 93 )B33 - 93
11X-RAY DIFFRACTION11chain 'B' and (resid 94 through 123 )B94 - 123
12X-RAY DIFFRACTION12chain 'B' and (resid 124 through 181 )B124 - 181
13X-RAY DIFFRACTION13chain 'B' and (resid 182 through 269 )B182 - 269
14X-RAY DIFFRACTION14chain 'B' and (resid 270 through 319 )B270 - 319
15X-RAY DIFFRACTION15chain 'B' and (resid 320 through 390 )B320 - 390
16X-RAY DIFFRACTION16chain 'B' and (resid 391 through 428 )B391 - 428
17X-RAY DIFFRACTION17chain 'B' and (resid 429 through 535 )B429 - 535
18X-RAY DIFFRACTION18chain 'B' and (resid 536 through 583 )B536 - 583
19X-RAY DIFFRACTION19chain 'C' and (resid 33 through 93 )C33 - 93
20X-RAY DIFFRACTION20chain 'C' and (resid 94 through 123 )C94 - 123
21X-RAY DIFFRACTION21chain 'C' and (resid 124 through 269 )C124 - 269
22X-RAY DIFFRACTION22chain 'C' and (resid 270 through 319 )C270 - 319
23X-RAY DIFFRACTION23chain 'C' and (resid 320 through 390 )C320 - 390
24X-RAY DIFFRACTION24chain 'C' and (resid 391 through 428 )C391 - 428
25X-RAY DIFFRACTION25chain 'C' and (resid 429 through 535 )C429 - 535
26X-RAY DIFFRACTION26chain 'C' and (resid 536 through 583 )C536 - 583
27X-RAY DIFFRACTION27chain 'D' and (resid 33 through 93 )D33 - 93
28X-RAY DIFFRACTION28chain 'D' and (resid 94 through 123 )D94 - 123
29X-RAY DIFFRACTION29chain 'D' and (resid 124 through 218 )D124 - 218
30X-RAY DIFFRACTION30chain 'D' and (resid 219 through 319 )D219 - 319
31X-RAY DIFFRACTION31chain 'D' and (resid 320 through 535 )D320 - 535
32X-RAY DIFFRACTION32chain 'D' and (resid 536 through 583 )D536 - 583

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