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- PDB-4m10: Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam -

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Basic information

Entry
Database: PDB / ID: 4m10
TitleCrystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam
ComponentsProstaglandin G/H synthase 2Cyclooxygenase
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / NSAID / COX / dioxygenase / peroxidase / glycosylation / OXIDOREDUCTASE-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 / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / hair cycle / Nicotinamide salvaging ...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 / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / hair cycle / Nicotinamide salvaging / positive regulation of fibroblast growth factor production / prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity / negative regulation of synaptic transmission, dopaminergic / cellular response to lead ion / response to nematode / positive regulation of transforming growth factor beta production / 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 / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / response to fructose / positive regulation of smooth muscle contraction / response to fatty acid / cyclooxygenase pathway / positive regulation of fever generation / response to vitamin D / prostaglandin secretion / cellular response to fluid shear stress / nuclear outer membrane / response to angiotensin / response to manganese ion / prostaglandin biosynthetic process / nuclear inner membrane / cellular response to ATP / negative regulation of smooth muscle contraction / maintenance of blood-brain barrier / positive regulation of cell migration involved in sprouting angiogenesis / bone mineralization / negative regulation of calcium ion transport / decidualization / negative regulation of cell cycle / positive regulation of vascular endothelial growth factor production / response to tumor necrosis factor / brown fat cell differentiation / positive regulation of vasoconstriction / response to glucocorticoid / keratinocyte differentiation / embryo implantation / positive regulation of brown fat cell differentiation / peroxidase activity / positive regulation of synaptic transmission, glutamatergic / learning / response to cytokine / caveola / positive regulation of smooth muscle cell proliferation / negative regulation of cysteine-type endopeptidase activity involved in apoptotic process / memory / regulation of blood pressure / positive regulation of protein import into nucleus / cellular response to mechanical stimulus / positive regulation of nitric oxide biosynthetic process / response to estradiol / cellular response to heat / positive regulation of peptidyl-serine phosphorylation / regulation of cell population proliferation / cellular response to hypoxia / angiogenesis / response to oxidative stress / response to lipopolysaccharide / neuron projection / response to xenobiotic stimulus / positive regulation of apoptotic process / negative regulation of cell population proliferation / positive regulation of cell population proliferation / heme binding / endoplasmic reticulum membrane / negative regulation of apoptotic process / enzyme binding / endoplasmic reticulum / protein homodimerization activity / protein-containing complex / metal ion binding / 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 / Haem peroxidase superfamily ...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-ICD / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.01 Å
AuthorsXu, S. / Hermanson, D.J. / Banerjee, S. / Ghebreelasie, K. / Marnett, L.J.
CitationJournal: J.Biol.Chem. / Year: 2014
Title: Oxicams Bind in a Novel Mode to the Cyclooxygenase Active Site via a Two-water-mediated H-bonding Network.
Authors: Xu, S. / Hermanson, D.J. / Banerjee, S. / Ghebreselasie, K. / Clayton, G.M. / Garavito, R.M. / Marnett, L.J.
History
DepositionAug 2, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 22, 2014Provider: repository / Type: Initial release
Revision 1.1Feb 12, 2014Group: Database references
Revision 1.2May 14, 2014Group: Database references
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / 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 / pdbx_validate_close_contact / 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_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.value / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_asym_id_2 / _pdbx_validate_close_contact.auth_seq_id_1 / _pdbx_validate_close_contact.auth_seq_id_2 / _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 2.1Sep 20, 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
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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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)277,77528
Polymers269,3314
Non-polymers8,44424
Water31,3101738
1
A: Prostaglandin G/H synthase 2
B: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,88714
Polymers134,6652
Non-polymers4,22212
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area12370 Å2
ΔGint-28 kcal/mol
Surface area42010 Å2
MethodPISA
2
C: Prostaglandin G/H synthase 2
D: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,88714
Polymers134,6652
Non-polymers4,22212
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area12370 Å2
ΔGint-28 kcal/mol
Surface area41970 Å2
MethodPISA
Unit cell
Length a, b, c (Å)122.612, 134.077, 180.439
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP22121

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Prostaglandin G/H synthase 2 / Cyclooxygenase / 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 / PGH synthase 2 / PGHS-2 / Prostaglandin-endoperoxide synthase 2 / TIS10 protein


Mass: 67332.711 Da / Num. of mol.: 4 / Fragment: UNP residues 18-604
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 / Production host: Spodoptera frugiperda (fall armyworm) / Strain (production host): Sf21
References: UniProt: Q05769, prostaglandin-endoperoxide synthase

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Sugars , 3 types, 16 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
#3: 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 / N-Acetylglucosamine


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 / Octyl glucoside


Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 4
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, 1746 molecules

#4: Chemical
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME / Heme B


Mass: 616.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#5: Chemical
ChemComp-ICD / 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide / Isoxicam / Isoxicam


Mass: 335.335 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C14H13N3O5S / Comment: antiinflammatory*YM
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1738 / Source method: isolated from a natural source / Formula: H2O

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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: 2.75 Å3/Da / Density % sol: 55.33 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8
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: 0.9792 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Nov 19, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 2→50.09 Å / Num. all: 197195 / Num. obs: 197072 / % possible obs: 99.77 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.7 % / Biso Wilson estimate: 26.08 Å2 / Rsym value: 0.096 / Net I/σ(I): 25.96
Reflection shellResolution: 2→2.12 Å / Redundancy: 6.4 % / Rmerge(I) obs: 0.754 / Mean I/σ(I) obs: 2.4 / Num. unique all: 28530 / Rsym value: 0.754 / % possible all: 99.7

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASESphasing
PHENIX(phenix.refine: 1.8.2_1309)refinement
XSCALEdata scaling
SCALAdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3NT1, chain A

3nt1


Resolution: 2.01→49.273 Å / SU ML: 0.19 / σ(F): 1.33 / Phase error: 27.58 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2201 9793 5 %RANDOM
Rwork0.1886 ---
obs0.1901 195768 99.11 %-
all-197195 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.01→49.273 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17887 0 568 1738 20193
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01119051
X-RAY DIFFRACTIONf_angle_d1.22225852
X-RAY DIFFRACTIONf_dihedral_angle_d15.097000
X-RAY DIFFRACTIONf_chiral_restr0.0842737
X-RAY DIFFRACTIONf_plane_restr0.0063298
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.01-2.03220.29613210.27336079X-RAY DIFFRACTION98
2.0322-2.05610.2973170.25846087X-RAY DIFFRACTION99
2.0561-2.08110.28433230.25096134X-RAY DIFFRACTION98
2.0811-2.10750.29163190.24786043X-RAY DIFFRACTION98
2.1075-2.13520.2733220.23496156X-RAY DIFFRACTION99
2.1352-2.16450.28853260.23196112X-RAY DIFFRACTION99
2.1645-2.19540.28053210.22696106X-RAY DIFFRACTION99
2.1954-2.22820.26693210.23886093X-RAY DIFFRACTION98
2.2282-2.2630.28593230.24116088X-RAY DIFFRACTION98
2.263-2.30010.2783260.21886155X-RAY DIFFRACTION99
2.3001-2.33970.2663250.20326137X-RAY DIFFRACTION99
2.3397-2.38230.25013260.20126173X-RAY DIFFRACTION99
2.3823-2.42810.25623250.19246168X-RAY DIFFRACTION99
2.4281-2.47770.23933250.19066184X-RAY DIFFRACTION99
2.4777-2.53150.21873260.18766162X-RAY DIFFRACTION99
2.5315-2.59040.24833240.19156183X-RAY DIFFRACTION99
2.5904-2.65520.22783250.18416203X-RAY DIFFRACTION100
2.6552-2.7270.23723270.18876213X-RAY DIFFRACTION99
2.727-2.80720.22923240.1916206X-RAY DIFFRACTION100
2.8072-2.89780.25533260.19796202X-RAY DIFFRACTION99
2.8978-3.00140.22573300.19246242X-RAY DIFFRACTION100
3.0014-3.12150.22313300.19556258X-RAY DIFFRACTION100
3.1215-3.26360.21883280.19666220X-RAY DIFFRACTION99
3.2636-3.43560.22223280.18816229X-RAY DIFFRACTION99
3.4356-3.65080.1863310.17256280X-RAY DIFFRACTION100
3.6508-3.93250.18043320.16236306X-RAY DIFFRACTION100
3.9325-4.32810.17473320.15336320X-RAY DIFFRACTION100
4.3281-4.95390.17083320.15066302X-RAY DIFFRACTION99
4.9539-6.23940.17943350.16756403X-RAY DIFFRACTION100
6.2394-49.28810.2033430.18156531X-RAY DIFFRACTION98
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)
19.25190.10781.46011.69611.17772.58930.29730.26830.52730.0747-0.06430.0985-0.3625-0.2758-0.21570.5260.10030.10370.18040.04840.2617116.356261.574836.7025
25.05950.9787-3.40843.9437-0.72482.2940.48040.39390.8101-0.6883-0.12810.1526-0.374-0.1735-0.24890.6050.20340.07750.31220.06130.4547110.245565.104742.4978
31.28241.8736-1.55323.1642-3.1954.17690.36890.00280.5178-0.3588-0.1793-0.3663-0.7623-0.071-0.20220.59770.00390.1530.16530.02030.4299125.805569.320641.348
40.8622-1.9176-1.80174.27343.99513.74760.5662-0.12920.9108-1.03110.526-1.267-0.9886-0.0297-0.98360.6266-0.12940.29820.3756-0.00840.7233139.176464.663132.878
52.5219-1.0669-0.19552.2997-1.52893.30390.36680.07990.29480.0999-0.2995-0.10090.07020.7165-0.04490.2949-0.17220.08850.4151-0.01790.4382153.49349.548732.0569
69.05-2.52040.85240.81390.0370.6998-0.1387-0.20991.89170.04770.2397-0.1149-0.71630.38260.01680.5382-0.13170.07230.2887-0.05370.4777139.952852.970839.7286
71.06740.16-0.23570.867-0.22372.48470.17110.02890.1895-0.0339-0.1141-0.0167-0.3418-0.2304-0.08510.22050.06130.00890.14320.00070.1639118.583647.305845.0457
81.5408-2.0022-1.45154.24513.23642.7680.21730.49880.0524-0.1702-0.54990.3777-0.317-0.71850.2650.36360.1937-0.02010.46420.01320.3138112.041548.173821.9766
95.95350.0471-0.63422.3869-0.04910.57540.22540.57060.024-0.4963-0.1851-0.0875-0.3281-0.0303-0.07580.32830.10970.06090.34860.02630.184134.192336.229713.9932
101.6747-1.35480.30661.40150.35531.1799-0.0320.0708-0.24-0.0248-0.00990.1718-0.0236-0.13620.04270.17730.003-0.00360.1832-0.01240.2035127.993230.623438.7275
111.85630.0995-0.17382.59490.87973.16070.03530.0713-0.44030.0332-0.0964-0.01810.39850.16260.05250.24790.040.01890.13060.01480.3061134.797612.942744.5459
123.92651.72962.09426.7741-2.0495.89120.10840.1211-0.699-0.19330.05320.51420.4526-0.36640.01710.2024-0.0082-0.0180.2109-0.09220.4096122.265113.366937.5836
137.03171.97433.13885.21892.98317.58090.28810.4941-0.5079-0.275-0.3670.38020.9493-0.19140.16790.36010.0221-0.0050.2397-0.02470.2813126.228615.258635.3565
140.889-0.1291-0.06861.0799-0.19792.56370.0262-0.0319-0.09480.0533-0.0471-0.09980.17410.30940.0240.13540.0360.02120.1927-0.00760.1919142.173824.656243.7979
151.73560.8867-2.50381.9259-1.42028.59820.2011-0.31630.1857-0.16810.0771-0.1504-0.04081.2801-0.22620.19430.00360.06690.3161-0.0220.2812148.115844.14638.1687
161.4716-0.8049-0.70080.43170.69073.14250.05050.06270.1561-0.1027-0.0585-0.1744-0.1534-0.0167-0.01050.2050.01790.02470.14070.02550.2182131.77242.457738.5913
173.1380.50311.51864.0945-0.93781.97560.17360.5134-0.3279-0.5535-0.1201-0.01720.22330.1145-0.05960.26240.0869-0.00880.273-0.08630.2581135.147418.503421.3382
181.1535-0.0858-0.12680.82940.07681.58580.15490.34860.1836-0.2986-0.0732-0.0043-0.3848-0.2393-0.07260.37280.12850.02490.30270.060.2134123.088947.773521.5782
191.341-0.2903-0.19070.3880.5641.37960.0564-0.02790.0701-0.03870.0328-0.1388-0.07720.286-0.05890.1489-0.01760.02910.2061-0.01660.2009143.318735.578639.3565
203.304-0.1402-4.64172.53710.61299.63880.02330.11310.1007-0.3092-0.3089-0.0596-0.05631.80430.22010.20360.0627-0.01170.33140.05390.1829146.412431.410123.3939
211.8081-0.513-0.34762.22850.5293.17370.0475-0.4347-0.01870.08470.0485-0.09230.41060.3301-0.11030.30240.1043-0.01740.6152-0.00740.2724149.441728.436468.0519
222.082.36060.23062.68470.1743.068-0.1303-0.2621-0.08260.14160.13-0.58740.26860.9057-0.02350.20190.0389-0.03490.7735-0.12810.3409154.989934.595365.6088
233.9208-3.40570.89133.51590.66483.9361-0.1419-0.70531.60620.4607-0.037-1.1764-0.78030.94990.220.515-0.2434-0.04280.9144-0.22640.7109158.157949.630768.838
243.5710.24912.77976.589-0.95982.37060.5284-0.9290.3679-0.55760.2412-1.12110.17330.2393-0.48440.3057-0.09330.02140.5052-0.1520.7655144.024656.639479.7785
252.1773-0.94543.11813.0195-0.26537.9344-0.4172-0.01420.1133-0.02330.1838-0.2831-1.42770.36330.19840.4633-0.15390.02740.3454-0.14130.473134.772469.380175.3783
260.1062-0.91040.35977.5515-2.27591.8496-0.1445-0.22530.1486-0.3097-0.1495-1.45160.09520.94720.080.3196-0.19780.05030.5267-0.13780.4322138.454357.654866.9495
273.12370.34871.13911.00880.65513.8509-0.1086-0.3188-0.03570.05760.1025-0.10770.16790.43430.01310.15880.03890.01710.2194-0.00790.1472135.253731.334663.6573
285.9888-2.7182-2.85832.9251.5372.3164-0.1268-0.2513-0.30480.4606-0.07440.07850.6260.31510.14530.37840.1528-0.03350.52410.04570.1801132.690529.249689.0552
291.2494-0.8385-0.32811.14550.99591.8573-0.0586-0.26960.03010.15810.058-0.0699-0.05560.1208-0.02380.1785-0.00140.00050.262-0.02970.1589119.238147.656979.1308
306.303-3.85331.92923.9267-3.53087.495-0.1686-0.2755-0.62590.14680.1181.19010.1742-0.50330.00650.27350.02180.06060.21610.03270.25120.662528.989367.2786
313.545-0.7504-1.35760.83670.38822.39060.09380.0336-0.0902-0.0863-0.12410.1276-0.0075-0.28640.02980.1760.0053-0.00220.1908-0.02710.1834104.787345.3962.5597
326.36230.42680.84077.458-4.74976.9741-0.1243-0.0087-0.74190.01760.6080.45910.0187-0.7376-0.40130.15670.01120.01240.26070.07190.3358101.180334.908670.2589
331.3237-0.00120.01890.52560.10561.59420.0214-0.14870.1509-0.01060.00140.0101-0.2832-0.09520.00350.20070.03190.0140.1609-0.04240.1971112.379253.553766.0553
340.8163-0.672-0.27740.86240.58481.6707-0.05-0.2680.05520.08460.0243-0.1356-0.09910.22330.00970.1572-0.0218-0.02440.2695-0.0490.1951128.102946.126970.1986
352.12411.64910.00636.48980.47832.0775-0.0237-0.72540.14151.01830.25570.63730.1789-0.4608-0.2870.43510.09680.03690.50730.04860.3118105.502145.633290.1123
365.1270.53781.97541.7653-1.22032.1719-0.1755-0.57150.02470.10560.25720.055-0.1167-0.3878-0.06070.26670.05430.04030.4035-0.06620.2274104.878550.481283.5413
370.6696-0.32-0.29620.55720.4561.7072-0.0174-0.3350.00860.18760.124-0.09980.04810.3572-0.0970.21870.0521-0.04490.4132-0.02290.1967133.868537.169183.3225
380.519-1.3943-0.38487.1883-1.51683.8744-0.2161-0.48440.05010.97510.4559-0.4770.0260.1892-0.20130.3310.1271-0.07580.8217-0.02890.2939137.927936.837996.8067
390.8025-0.3096-0.05840.7835-0.221.2765-0.0186-0.25170.19390.1080.0487-0.1119-0.19920.1453-0.02710.2147-0.03390.01480.2332-0.08830.2132125.366651.952572.1259
408.4132-2.03531.98769.2162-5.99164.59890.2317-0.5211.3520.97920.5138-0.3704-1.97121.0101-0.71040.3937-0.02630.03860.4449-0.14330.3818118.540659.701983.9227
411.8065-0.99851.09558.3217-1.05612.65780.01290.19110.1711-0.3458-0.0347-0.3309-0.37360.3610.03630.2483-0.08220.03810.4296-0.00470.22487.361936.940525.3909
424.9042-3.7371-0.13347.68194.29853.8014-0.07390.23210.0675-0.45640.2195-0.7658-0.34840.3961-0.09790.2688-0.15060.04620.4165-0.00620.25790.903743.017631.2082
435.5041-0.1573-2.5371.41651.32434.54310.0470.2816-0.217-0.30030.1845-0.29310.20310.9144-0.22190.18640.02420.02790.4806-0.05860.25394.459228.295330.1416
449.38360.98553.3225.14182.0576.88170.35171.1886-0.6940.05580.0184-1.03941.14880.5609-0.37110.48850.20630.02950.589-0.09910.693695.13615.170125.3831
453.8186-1.08240.66724.83432.22291.41750.71630.7336-0.9175-0.2481-0.0689-1.0840.22760.7427-0.6210.31220.08910.0310.419-0.10430.680682.743412.47615.8289
462.670.526-2.32292.49410.2865.1812-0.25860.1394-0.0989-0.03780.0639-0.17370.6553-0.18040.20990.25160.08090.04220.2442-0.03360.379174.50270.094120.6475
473.81493.39872.21863.43121.28784.53370.0878-0.533-0.20160.25870.4305-1.40990.18460.6902-0.34180.39570.0388-0.04560.49560.00250.516978.124512.577928.41
482.14450.7753-0.10261.2912-0.52653.0372-0.05060.0984-0.06590.05730.0199-0.1223-0.08440.27250.03670.129-0.028-0.00590.12350.00430.121973.109734.658433.4998
496.18253.39473.66892.01761.62943.217-0.52130.58270.5763-0.31790.14530.0252-0.54770.47660.42060.3517-0.116-0.01970.35520.07140.296478.389644.532714.7577
500.96880.7021-0.07231.3596-0.13611.534-0.09670.16850.0675-0.13990.04330.0843-0.07090.01820.05110.13930.0049-0.02650.21260.01370.16559.888224.72812.7657
513.73543.2764-0.93537.6033-2.46575.72210.06580.0180.52650.3877-0.07210.4892-0.4399-0.35740.03610.12860.01160.01050.19010.01040.204760.11233.719731.2592
523.87420.09081.27811.0040.61773.1686-0.0967-0.00080.1655-0.0383-0.06320.0932-0.0941-0.32530.15580.15260.0140.01850.1566-0.02280.197841.112521.787733.3976
532.3946-1.61893.62684.7289-2.98995.9862-0.1471-0.03140.5217-0.14150.04680.1104-0.3927-0.37210.03760.21910.0306-0.03460.21420.00820.260339.539330.377723.0594
540.9991-0.0599-0.44560.51040.07812.2080.00510.0456-0.0880.0304-0.00070.06860.1868-0.12780.03920.1492-0.0306-0.00380.1202-0.04120.176551.355712.342130.7006
551.44940.19211.13930.7691-0.33652.5138-0.00140.2544-0.074-0.15160.02630.0220.12690.0035-0.03720.12910.01260.04440.2021-0.02580.153560.756719.075521.1041
566.5983-1.6613-2.22552.6184-1.4243.1667-0.09930.2882-0.0891-0.1130.15530.27420.1013-0.4118-0.07290.2034-0.0591-0.05480.2578-0.03180.211643.500616.73812.3599
570.98710.11260.80480.48490.12151.4525-0.02110.2340.0533-0.06670.0151-0.0387-0.05810.25130.00770.1739-0.03260.02110.27260.03560.146472.391830.336612.672
581.6756-0.1475-0.07793.0565-0.39175.7346-0.0620.52670.2423-0.30580.0172-0.1972-0.25970.24610.04590.2125-0.07220.00790.370.03460.158476.612832.96355.2764
590.42620.30730.23221.0251-0.17930.4126-0.03520.0886-0.119-0.02990.0142-0.06370.15490.00810.05510.1926-0.00130.00990.1698-0.04660.187761.749711.634226.5855
606.31142.0887-0.66434.4202-2.02632.9471-0.1824-0.0667-0.0066-0.4078-0.1156-0.01620.97170.15850.26290.2465-0.03240.02610.2182-0.05380.233656.11438.251913.3808
613.1134-0.93321.89731.0340.42252.40750.0496-0.284-0.21260.2186-0.06140.06490.3382-0.30560.02760.3886-0.09240.00910.20990.02060.257653.35894.578756.5277
624.7235-3.05290.48613.6646-0.764.55490.0786-0.109-0.80.3329-0.0863-0.29150.76620.10820.02820.47140.0089-0.09080.14120.03220.328764.791-2.314555.0825
633.0557-0.6215-0.56056.50610.22674.71390.47240.0974-0.54240.5147-0.2350.17960.67840.3823-0.24760.25690.0835-0.06660.26780.0370.463985.098511.379469.0529
645.4431-1.39350.1244.8209-1.72125.17980.16220.4235-0.3468-0.3713-0.2127-0.249-0.02081.29770.00940.20690.12040.01920.47440.04880.350594.447518.810858.8999
656.7513.7673-2.50723.3324-0.01284.28740.05680.3698-1.3610.00780.1835-0.68261.16120.094-0.16840.55350.1402-0.02950.3128-0.09890.445779.783514.222955.8722
660.6572-0.43670.24511.8059-0.57873.5160.0082-0.0498-0.06290.0002-0.06650.08470.2415-0.28160.02930.1685-0.0461-0.00080.1195-0.01230.174655.981918.225353.442
672.46252.42750.6667.28642.48312.8351-0.0938-0.34850.11150.1166-0.14350.44080.2263-0.39790.13280.2831-0.12340.04130.27570.01910.146855.0122.575579.0967
680.8320.52280.57291.0194-0.0221.47160.0782-0.11990.05340.0115-0.1142-0.08630.05840.1290.02020.1315-0.0111-0.00690.1379-0.00360.175873.107834.397567.7324
695.31751.511-3.97543.5-0.41686.04040.20890.02790.77140.1358-0.00880.3948-0.3224-0.3507-0.15420.1476-0.01450.0010.1347-0.02920.24558.206932.907854.1477
701.68490.24630.49462.72690.72893.4674-0.02260.01210.1782-0.07-0.03550.054-0.299-0.0840.05360.1567-0.0063-0.01810.10690.02150.21572.193550.488151.0335
715.4964-0.0151-4.1485.6147-1.77287.63460.046-0.09480.2969-0.1096-0.0520.2982-0.3836-0.3371-0.0580.13790.009-0.01540.1601-0.01920.35361.044553.739558.5827
725.0651-2.5363-3.46715.60033.96458.43790.1581-0.220.29440.02450.0006-0.0022-0.6931-0.1973-0.09480.1998-0.0001-0.0190.15780.00940.172565.020751.514861.0811
730.4337-0.1494-0.09270.676-0.14931.4380.0201-0.00320.00720.0124-0.0301-0.0895-0.05380.27250.02420.1179-0.0242-0.02040.1698-0.00650.186182.081938.33953.1641
740.70190.35740.23761.61271.27882.18140.0734-0.10910.01920.1359-0.0776-0.06180.08150.03750.01670.18330.0095-0.01490.14220.02490.188670.701928.929362.4834
754.6329-0.9618-1.20323.9905-1.24912.19720.1669-0.39290.23430.3409-0.06810.1361-0.220.0175-0.09050.2449-0.0520.01870.2579-0.04180.200173.896349.372673.8778
761.59510.81740.73630.92210.78010.94760.1086-0.08130.04970.1402-0.07390.07750.158-0.241-0.03430.243-0.06040.01810.25010.01060.179562.63929.622875.2131
771.26790.17050.57491.75330.10993.48680.1748-0.2277-0.24960.155-0.0346-0.01690.70480.0428-0.18450.2778-0.05120.00060.14990.03280.175363.915312.401970.9502
783.8691-0.18083.05175.1826-4.09045.4073-0.0745-0.77920.07380.4283-0.33080.0510.2399-0.19920.42010.3854-0.13050.03910.34530.03760.238959.072316.529384.5117
791.85230.0835-0.391.57270.04682.65910.0693-0.22-0.23770.3237-0.0791-0.05390.1879-0.07030.01080.2465-0.0318-0.02010.1150.03360.16167.755518.282671.6901
800.76160.61740.13571.11310.98812.4943-0.0192-0.0280.01930.0530.0816-0.05790.04550.3979-0.08860.12050.0191-0.02240.21670.00240.214185.225536.013353.8491
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 33:45)
2X-RAY DIFFRACTION2(CHAIN A AND RESID 46:56)
3X-RAY DIFFRACTION3(CHAIN A AND RESID 57:74)
4X-RAY DIFFRACTION4(CHAIN A AND RESID 75:89)
5X-RAY DIFFRACTION5(CHAIN A AND RESID 90:114)
6X-RAY DIFFRACTION6(CHAIN A AND RESID 115:123)
7X-RAY DIFFRACTION7(CHAIN A AND RESID 124:156)
8X-RAY DIFFRACTION8(CHAIN A AND RESID 157:183)
9X-RAY DIFFRACTION9(CHAIN A AND RESID 184:193)
10X-RAY DIFFRACTION10(CHAIN A AND RESID 194:239)
11X-RAY DIFFRACTION11(CHAIN A AND RESID 240:266)
12X-RAY DIFFRACTION12(CHAIN A AND RESID 267:278)
13X-RAY DIFFRACTION13(CHAIN A AND RESID 279:292)
14X-RAY DIFFRACTION14(CHAIN A AND RESID 293:352)
15X-RAY DIFFRACTION15(CHAIN A AND RESID 353:366)
16X-RAY DIFFRACTION16(CHAIN A AND RESID 367:391)
17X-RAY DIFFRACTION17(CHAIN A AND RESID 392:429)
18X-RAY DIFFRACTION18(CHAIN A AND RESID 430:511)
19X-RAY DIFFRACTION19(CHAIN A AND RESID 512:578)
20X-RAY DIFFRACTION20(CHAIN A AND RESID 579:583)
21X-RAY DIFFRACTION21(CHAIN B AND RESID 33:52)
22X-RAY DIFFRACTION22(CHAIN B AND RESID 53:70)
23X-RAY DIFFRACTION23(CHAIN B AND RESID 71:81)
24X-RAY DIFFRACTION24(CHAIN B AND RESID 82:92)
25X-RAY DIFFRACTION25(CHAIN B AND RESID 93:110)
26X-RAY DIFFRACTION26(CHAIN B AND RESID 111:122)
27X-RAY DIFFRACTION27(CHAIN B AND RESID 123:160)
28X-RAY DIFFRACTION28(CHAIN B AND RESID 161:186)
29X-RAY DIFFRACTION29(CHAIN B AND RESID 187:212)
30X-RAY DIFFRACTION30(CHAIN B AND RESID 213:222)
31X-RAY DIFFRACTION31(CHAIN B AND RESID 223:267)
32X-RAY DIFFRACTION32(CHAIN B AND RESID 268:278)
33X-RAY DIFFRACTION33(CHAIN B AND RESID 279:364)
34X-RAY DIFFRACTION34(CHAIN B AND RESID 365:394)
35X-RAY DIFFRACTION35(CHAIN B AND RESID 395:407)
36X-RAY DIFFRACTION36(CHAIN B AND RESID 408:430)
37X-RAY DIFFRACTION37(CHAIN B AND RESID 431:482)
38X-RAY DIFFRACTION38(CHAIN B AND RESID 483:493)
39X-RAY DIFFRACTION39(CHAIN B AND RESID 494:578)
40X-RAY DIFFRACTION40(CHAIN B AND RESID 579:583)
41X-RAY DIFFRACTION41(CHAIN C AND RESID 33:45)
42X-RAY DIFFRACTION42(CHAIN C AND RESID 46:56)
43X-RAY DIFFRACTION43(CHAIN C AND RESID 57:73)
44X-RAY DIFFRACTION44(CHAIN C AND RESID 74:83)
45X-RAY DIFFRACTION45(CHAIN C AND RESID 84:89)
46X-RAY DIFFRACTION46(CHAIN C AND RESID 90:114)
47X-RAY DIFFRACTION47(CHAIN C AND RESID 115:122)
48X-RAY DIFFRACTION48(CHAIN C AND RESID 123:156)
49X-RAY DIFFRACTION49(CHAIN C AND RESID 157:174)
50X-RAY DIFFRACTION50(CHAIN C AND RESID 175:214)
51X-RAY DIFFRACTION51(CHAIN C AND RESID 215:228)
52X-RAY DIFFRACTION52(CHAIN C AND RESID 229:271)
53X-RAY DIFFRACTION53(CHAIN C AND RESID 272:289)
54X-RAY DIFFRACTION54(CHAIN C AND RESID 290:357)
55X-RAY DIFFRACTION55(CHAIN C AND RESID 358:407)
56X-RAY DIFFRACTION56(CHAIN C AND RESID 408:430)
57X-RAY DIFFRACTION57(CHAIN C AND RESID 431:482)
58X-RAY DIFFRACTION58(CHAIN C AND RESID 483:506)
59X-RAY DIFFRACTION59(CHAIN C AND RESID 507:577)
60X-RAY DIFFRACTION60(CHAIN C AND RESID 578:582)
61X-RAY DIFFRACTION61(CHAIN D AND RESID 33:52)
62X-RAY DIFFRACTION62(CHAIN D AND RESID 53:80)
63X-RAY DIFFRACTION63(CHAIN D AND RESID 81:99)
64X-RAY DIFFRACTION64(CHAIN D AND RESID 100:114)
65X-RAY DIFFRACTION65(CHAIN D AND RESID 115:122)
66X-RAY DIFFRACTION66(CHAIN D AND RESID 123:164)
67X-RAY DIFFRACTION67(CHAIN D AND RESID 165:186)
68X-RAY DIFFRACTION68(CHAIN D AND RESID 187:212)
69X-RAY DIFFRACTION69(CHAIN D AND RESID 213:228)
70X-RAY DIFFRACTION70(CHAIN D AND RESID 229:265)
71X-RAY DIFFRACTION71(CHAIN D AND RESID 266:278)
72X-RAY DIFFRACTION72(CHAIN D AND RESID 279:293)
73X-RAY DIFFRACTION73(CHAIN D AND RESID 294:367)
74X-RAY DIFFRACTION74(CHAIN D AND RESID 368:398)
75X-RAY DIFFRACTION75(CHAIN D AND RESID 399:428)
76X-RAY DIFFRACTION76(CHAIN D AND RESID 429:457)
77X-RAY DIFFRACTION77(CHAIN D AND RESID 458:485)
78X-RAY DIFFRACTION78(CHAIN D AND RESID 486:494)
79X-RAY DIFFRACTION79(CHAIN D AND RESID 495:530)
80X-RAY DIFFRACTION80(CHAIN D AND RESID 531:583)

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