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- PDB-4m11: Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam -

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Basic information

Entry
Database: PDB / ID: 4m11
TitleCrystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam
ComponentsProstaglandin G/H synthase 2
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 / hair cycle / cellular response to homocysteine / 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 / hair cycle / cellular response to homocysteine / Nicotinamide salvaging / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / 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 / positive regulation of smooth muscle contraction / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / cyclooxygenase pathway / response to fatty acid / response to fructose / 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 / nuclear inner membrane / prostaglandin biosynthetic process / negative regulation of smooth muscle contraction / cellular response to ATP / positive regulation of cell migration involved in sprouting angiogenesis / maintenance of blood-brain barrier / 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 / response to glucocorticoid / keratinocyte differentiation / positive regulation of vasoconstriction / positive regulation of brown fat cell differentiation / embryo implantation / positive regulation of synaptic transmission, glutamatergic / negative regulation of cysteine-type endopeptidase activity involved in apoptotic process / learning / response to cytokine / caveola / positive regulation of smooth muscle cell proliferation / peroxidase activity / memory / regulation of blood pressure / positive regulation of protein import into nucleus / cellular response to mechanical stimulus / positive regulation of nitric oxide biosynthetic process / positive regulation of peptidyl-serine phosphorylation / response to estradiol / regulation of cell population proliferation / cellular response to heat / 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 / heme binding / positive regulation of cell population proliferation / endoplasmic reticulum membrane / negative regulation of apoptotic process / enzyme binding / 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 ...: / 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-MXM / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.45 Å
AuthorsXu, S. / Banerjee, S. / Hermanson, D.J. / 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_struct_special_symmetry / 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_alt_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_struct_special_symmetry.label_asym_id / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_seq_id_1 / _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)261,91326
Polymers253,9904
Non-polymers7,92422
Water18,0871004
1
A: Prostaglandin G/H synthase 2
B: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)130,95713
Polymers126,9952
Non-polymers3,96211
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10280 Å2
ΔGint-25 kcal/mol
Surface area41780 Å2
MethodPISA
2
C: Prostaglandin G/H synthase 2
D: Prostaglandin G/H synthase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)130,95713
Polymers126,9952
Non-polymers3,96211
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10310 Å2
ΔGint-22 kcal/mol
Surface area42080 Å2
MethodPISA
Unit cell
Length a, b, c (Å)121.627, 133.538, 180.232
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP22121
Components on special symmetry positions
IDModelComponents
11B-846-

HOH

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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 / PGH synthase 2 / PGHS-2 / Prostaglandin-endoperoxide synthase 2 / TIS10 protein


Mass: 63497.422 Da / Num. of mol.: 4 / Fragment: UNP residues 18-569
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, 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 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


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.: 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, 1012 molecules

#4: 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-MXM / 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide / Meloxicam


Mass: 351.401 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C14H13N3O4S2 / Comment: antiinflammatory*YM
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1004 / 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: 2.88 Å3/Da / Density % sol: 57.31 %
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 315 / 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: 2.45→49.954 Å / Num. all: 106951 / Num. obs: 106951 / % possible obs: 98.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.1 % / Biso Wilson estimate: 34.48 Å2 / Rsym value: 0.133 / Net I/σ(I): 9.2
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured allNum. unique allRsym value% possible all
2.45-2.585.70.6541.187103154070.65498.4
2.58-2.746.40.4951.593657146840.49599.4
2.74-2.936.30.3582.187936138900.35899.6
2.93-3.166.20.2512.979737129340.25199.4
3.16-3.465.90.1614.568752117480.16198.3
3.46-3.876.30.1086.468535108070.10899.3
3.87-4.476.10.0867.65829495660.08699.1
4.47-5.485.90.0748.14703579440.07497.2
5.48-7.746.50.0748.64149864120.07499.7
7.74-49.95460.044112138435590.04496.4

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Processing

Software
NameVersionClassificationNB
SCALA3.3.20data scaling
PHENIX1.8.2_1309refinement
PDB_EXTRACT3.11data extraction
HKL-2000data collection
XSCALEdata scaling
PHASESphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3NT1, chain A

3nt1


Resolution: 2.45→49.954 Å / Occupancy max: 1 / Occupancy min: 0.5 / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 27.54 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2306 5330 5 %RANDOM
Rwork0.2018 ---
obs0.2032 106689 98.4 %-
all-106951 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 102.93 Å2 / Biso mean: 34.2024 Å2 / Biso min: 9.62 Å2
Refinement stepCycle: LAST / Resolution: 2.45→49.954 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17896 0 528 1004 19428
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00919104
X-RAY DIFFRACTIONf_angle_d1.16625942
X-RAY DIFFRACTIONf_chiral_restr0.0842734
X-RAY DIFFRACTIONf_plane_restr0.0053308
X-RAY DIFFRACTIONf_dihedral_angle_d14.9087010
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.45-2.47670.31331760.27443389356598
2.4767-2.50580.35611740.27573326350099
2.5058-2.53640.31021770.25823310348798
2.5364-2.56850.32111650.26443232339795
2.5685-2.60230.30331790.25913362354199
2.6023-2.63790.27441770.25193341351899
2.6379-2.67560.32231770.25083392356999
2.6756-2.71550.30351770.23693346352399
2.7155-2.7580.29491730.23353393356699
2.758-2.80320.26031790.23383383356299
2.8032-2.85150.2851780.24173370354899
2.8515-2.90340.26981800.24083393357399
2.9034-2.95920.28371740.24253346352099
2.9592-3.01960.29311790.23743392357199
3.0196-3.08530.26321730.24563368354199
3.0853-3.1570.28971810.23023408358999
3.157-3.23590.2411750.22093359353499
3.2359-3.32340.25141740.22153269344396
3.3234-3.42120.23991790.21583343352298
3.4212-3.53160.24041760.1953395357199
3.5316-3.65780.21661790.19233401358099
3.6578-3.80420.22751810.18213435361699
3.8042-3.97720.18111780.17083356353499
3.9772-4.18680.18071820.16423450363299
4.1868-4.4490.17171780.1583370354899
4.449-4.79230.16771810.15783418359998
4.7923-5.2740.17311770.15013266344394
5.274-6.03610.19791850.18423496368199
6.0361-7.60050.18141830.18233505368899
7.6005-49.96420.21681830.193545372896
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)
15.93170.24990.14732.7641-1.63574.12320.3497-0.26160.5350.30430.36640.5501-0.3126-0.4201-0.50320.79020.17230.09350.33190.0660.335-6.394361.294536.5819
26.69552.6199-3.66693.0338-0.00683.02870.27770.68140.84630.5680.08440.2291-0.5711-0.6064-0.16730.62110.22970.0710.42750.05040.3962-12.48664.843442.3365
30.84280.2868-1.15292.2123-1.71832.82060.25050.26790.6995-0.561-0.1269-0.3862-0.42410.2925-0.09940.7036-0.07570.19550.2650.05610.44652.990569.108941.0052
40.2105-1.0137-0.84364.64163.92283.31680.83260.01830.7509-0.43690.049-0.7026-0.7537-0.4504-0.98210.6164-0.03440.32140.3552-0.01050.747316.471864.374332.5606
53.4894-2.50242.77261.9003-1.32875.7760.61430.45170.29930.1661-0.4749-0.1101-0.57081.3092-0.01980.3786-0.18810.15320.33990.01640.489930.703649.279731.5745
62.5989-1.19820.95751.17750.66112.6491-0.3387-0.29431.3025-0.05220.2970.0916-0.33260.51040.08770.4653-0.06670.0640.3617-0.00680.438317.147452.914939.4178
70.9603-0.2182-0.92741.05560.6322.60790.15440.00050.0677-0.0842-0.137-0.1401-0.4103-0.2911-0.01110.31670.065-0.01710.20630.00950.2281-4.06547.128845.0372
81.1526-0.8725-1.23313.39561.98072.4022-0.03330.4078-0.0031-0.2555-0.33150.6092-0.4116-0.20660.31870.50130.2617-0.07570.6508-0.00990.3346-10.857447.98422.0486
99.62042.59911.8152.95351.30593.0630.56971.44260.4535-0.3884-0.4946-0.00610.1856-0.14180.01250.40410.17090.10530.52470.04430.274911.070935.92413.9372
101.9912-0.89220.37171.08820.43991.0664-0.09640.1542-0.2299-0.1194-0.0610.1901-0.0012-0.33070.12960.25190.00250.02390.2053-0.0320.23525.246730.430338.6902
112.24920.30060.15682.09220.39342.72490.0458-0.1016-0.610.0026-0.18160.14140.34940.05950.09070.2452-0.00350.02570.0977-0.02520.331712.060712.77344.6407
123.90523.04641.68893.5402-0.17696.22240.2259-0.0201-0.7587-0.3063-0.12990.54690.8311-0.4659-0.1320.2774-0.0483-0.03230.2447-0.13680.4823-0.53813.257437.7421
133.72671.28781.89291.6743.08475.95410.2010.2122-0.8139-0.0914-0.59070.75480.4844-0.60420.46790.3647-0.0398-0.0630.2812-0.05750.44723.463215.131735.5278
141.1101-0.1242-0.461.22070.18272.7926-0.0132-0.0454-0.01220.062-0.0193-0.00030.190.41360.01350.16650.01340.01770.2229-0.01320.201919.34324.531543.5478
151.50440.0245-1.35031.70570.33928.72510.04770.08290.4689-0.2496-0.1193-0.2924-0.41081.9377-0.03230.30820.01340.08850.49680.05080.365125.366544.030637.8067
161.9785-0.6334-1.32780.64220.73663.13560.04510.23510.2075-0.1475-0.1547-0.0996-0.08570.08410.07430.25960.05540.05680.1860.03070.22999.042542.251738.4343
173.72460.40871.7313.9748-0.63611.90090.16580.7227-0.4022-0.5334-0.116-0.00970.0058-0.1911-0.05590.27350.0555-0.01240.4106-0.11240.274112.241318.228121.2919
181.1883-0.3285-0.05941.57970.31431.09080.19520.38950.1687-0.4139-0.0999-0.037-0.4252-0.3178-0.08880.44260.16970.04210.38760.0870.24220.159147.429121.4863
191.3065-0.3941-0.14670.14580.1032.15180.0885-0.01990.1534-0.0069-0.0611-0.2027-0.16280.175-0.01460.1957-0.03810.0190.2052-0.02990.252120.577535.358139.132
203.4238-0.1365-2.7224.48140.28532.18160.29980.3255-0.1386-0.657-0.1772-0.51050.10451.5139-0.10130.36420.0940.00150.5295-0.01350.309923.478231.117123.1212
211.14850.4522-0.67962.50741.07392.57690.1146-0.08260.10410.2492-0.0035-0.14430.4288-0.153-0.10160.35950.1509-0.06460.7520.02230.343727.005428.485167.8615
221.3892-0.32021.08681.6752-0.63572.538-0.0075-0.1517-0.03030.07680.2441-0.38490.32991.0708-0.12550.26390.0933-0.10010.8453-0.12180.42432.574634.5865.3129
232.05520.7190.10366.758-0.33132.28780.0919-0.94052.18350.4006-0.1119-0.7798-0.70020.89440.07040.4989-0.29770.02340.9983-0.24680.901635.60249.808668.3972
243.07650.3610.144.0457-0.45581.99870.0331-1.0533-0.1573-0.31070.2866-1.0325-0.23940.3097-0.17230.392-0.0156-0.08050.741-0.24390.782321.678256.715179.2626
254.6605-1.45683.42943.11060.49456.3504-0.7279-0.5580.8027-0.06560.0706-0.0458-0.95750.33270.58250.4696-0.13540.05140.484-0.2020.709912.470169.274174.9888
261.78743.2224-1.00326.1324-0.7693.7888-0.0107-0.0694-0.51140.2368-0.3102-1.89190.38260.52790.4180.2572-0.27220.06740.7973-0.19020.656716.082957.56866.6881
273.0018-0.05890.34472.41720.31063.4313-0.1032-0.60320.0677-0.09330.0594-0.02810.22820.53490.00980.27110.0873-0.00890.2792-0.01710.221912.814731.299463.5644
283.0888-1.3714-1.3293.21381.25710.7362-0.2238-0.2391-0.20650.88430.0619-0.06120.43180.50380.15180.4990.19030.01450.67650.0520.215610.640229.241488.9799
290.7467-0.7133-0.1661.24850.07751.06340.047-0.4122-0.04370.23880.019-0.05950.0048-0.0357-0.09590.2845-0.00210.01280.4453-0.02750.2904-3.04647.719879.1048
303.1024-4.0362-0.1185.3863-0.66845.2029-0.20650.352-0.87910.1898-0.01241.43970.36690.00350.24660.35460.03340.08250.39430.0060.3164-1.625328.822667.2072
313.0138-0.4197-0.68180.46640.29042.80650.0434-0.0763-0.1561-0.0001-0.01850.16710.0636-0.3292-0.01150.18380.00040.00910.16910.0040.2394-17.664345.277862.701
322.71390.64920.44455.2906-2.83583.03360.1557-0.5683-0.5342-0.1730.53930.7691-0.139-0.7739-0.66490.23270.0109-0.07140.38330.03920.5595-21.173834.862870.4986
331.96270.17530.28710.52560.2871.30360.0294-0.25560.16120.03570.0065-0.0253-0.2608-0.0856-0.020.30010.0360.02480.2247-0.03180.2559-10.048553.458866.0589
340.4562-0.6625-0.48510.97470.63681.9294-0.0294-0.40140.07620.1509-0.0316-0.1618-0.07650.3220.07870.1921-0.0413-0.00010.4136-0.06430.26355.709946.113370.0832
356.55171.1961-0.46217.4087-0.67736.2111-0.0959-0.81940.3090.93470.46580.71620.8762-0.4302-0.31250.57250.09980.0570.64270.0080.2918-16.56545.783890.2209
365.4009-1.28062.22131.2215-1.09572.5822-0.2709-1.0492-0.0860.29730.33380.072-0.0132-0.631-0.05120.37460.0420.09170.5904-0.0680.341-17.41750.452883.7138
370.8368-0.4513-0.91420.53720.40780.9233-0.0894-0.46-0.01840.30870.1979-0.07310.02280.395-0.10090.35370.1124-0.06340.6635-0.03970.280111.60337.219583.1746
383.4571-2.44471.81343.4688-2.333.3505-0.3582-0.33630.05290.5169-0.3323-0.089-0.27990.21580.33420.5910.2741-0.13291.2841-0.09030.41215.827337.017196.5325
391.1193-0.5316-0.43421.06970.12341.1706-0.0696-0.3490.24610.09820.1286-0.1864-0.14730.2008-0.02830.2809-0.03430.0150.3195-0.10460.25143.000851.911571.9989
403.02522.4637-0.8022.0642-1.46072.0004-0.3715-0.96791.28740.30340.14090.1165-1.0016-0.1524-0.12270.36930.26280.03550.8517-0.18180.28-4.529359.60484.265
414.6586-0.40053.77941.5666-1.67574.24590.6214-0.9314-0.6097-0.2508-0.0244-0.1586-0.4775-0.406-0.20530.5489-0.0761-0.05410.0966-0.04770.243955.09914.993458.9094
426.5534-3.69964.72875.2156-0.18955.4196-0.163-0.2331-1.0288-0.02640.3239-0.13560.7945-0.9769-0.0660.459-0.0666-0.0010.33840.05780.301648.97941.42653.1275
430.7199-0.49980.68682.1817-0.74242.490.0678-0.1983-0.23920.8445-0.121-0.16610.4499-0.294-0.0570.65330.0107-0.0357-0.0580.0540.3263.7078-2.048854.0888
446.7293-1.55360.39811.57890.85317.2342-0.51310.18350.28920.69740.1954-1.53720.10540.57080.31540.27450.2199-0.12480.3011-0.01580.81877.0906-2.795758.5081
454.1191-1.5534-0.61650.7289-0.25083.6696-0.26460.2087-1.71170.46320.0238-0.56530.2576-0.27790.18590.24740.0437-0.08570.44480.03010.707179.51529.41568.4486
462.58860.8286-1.60262.3847-2.4576.26490.2822-0.167-0.19750.0551-0.4992-0.2532-0.13321.35690.23520.26980.0749-0.02190.43910.0220.377291.984817.535363.7471
473.17093.125-0.42893.0846-0.46530.4396-0.2222-0.1429-0.9491-1.0604-0.2242-0.17870.7841-0.22170.37910.81070.16690.03050.43040.02050.420979.287814.075855.9234
480.7243-0.0849-0.35490.5454-0.11042.5463-0.0311-0.013-0.08660.1034-0.09270.04460.1059-0.1640.0920.2088-0.050.00110.14520.00610.222457.388419.263450.9724
491.75312.35611.68285.61724.994.66110.0526-0.44960.09050.7391-0.87720.65510.6985-1.0160.69160.3454-0.11010.04990.4077-0.02180.351447.498713.698869.6842
501.5837-0.1362-0.37240.3961-0.37040.9065-0.0055-0.16750.15260.0421-0.0184-0.12310.0397-0.1086-0.00590.251-0.03370.00180.1867-0.060.189867.375432.233371.8341
517.16853.9033-0.03143.5596-2.42545.1979-0.14380.12931.17240.18070.38870.0964-0.7435-0.31690.06360.1006-0.0733-0.07120.1039-0.04010.14358.393632.214153.3388
521.7409-0.69590.32511.7447-0.19222.3828-0.02740.01770.31160.0189-0.13370.2529-0.27840.00070.13550.1723-0.03050.00790.1210.01470.27170.342451.158351.3229
530.2818-0.0754-0.70333.76521.07027.04310.1718-0.00990.248-0.1599-0.44690.3635-1.3055-0.25220.24020.29920.0110.0230.1848-0.02950.379761.965752.689861.8869
540.16480.01280.27831.1485-0.60312.11450.02740.059-0.0438-0.0124-0.025-0.123-0.11770.2570.00850.1444-0.0383-0.00010.1951-0.01180.217979.812440.841853.9412
551.32790.1603-0.1571.44411.23451.4391-0.0129-0.1570.02450.1384-0.04480.07160.05730.15590.03460.2592-0.0269-0.02510.15110.09340.172273.063331.372963.4546
560.3869-0.1137-0.65123.279-1.13121.58580.3198-0.1711-0.02170.3431-0.36650.1677-0.1930.07960.1920.3781-0.0745-0.05710.2764-0.05120.303475.47648.567672.1548
571.76510.5970.32731.06270.14571.7910.0891-0.1285-0.0676-0.0329-0.0793-0.06260.2784-0.03120.0060.2574-0.03120.02320.20090.00390.144861.712519.752371.8087
583.2109-1.00630.51510.671-0.53635.8275-0.0264-0.5695-0.3540.3861-0.04660.2770.0934-0.7310.0660.4267-0.0637-0.01150.31180.0640.210859.056115.449879.1282
590.35150.01380.00060.3782-0.0260.79650.0309-0.0153-0.03450.10190.0852-0.11320.1530.2017-0.11920.19410.0006-0.01090.20180.00510.258680.461930.418357.9395
604.54292.2291-4.03933.6404-4.2335.5943-0.2925-0.2917-0.2527-0.4755-0.0086-0.68641.27191.35740.24590.35260.0456-0.00620.389-0.03980.257884.736436.15872.1975
610.8705-1.09730.43744.62591.48611.48680.27290.05930.0173-0.6769-0.4172-0.1187-0.67140.44040.1410.4075-0.10870.09130.51590.01850.234887.58639.031828.0144
624.2346-1.48540.1612.7298-0.04773.97540.14370.2284-0.3223-0.15680.0015-0.29960.19950.8822-0.15840.20990.02460.03790.4567-0.02220.31594.452127.627429.284
631.76670.2155-0.77893.3532-1.02712.4887-0.07890.2613-0.2918-0.16730.4856-0.4780.05870.4937-0.2940.25430.07370.05060.3651-0.11920.550280.48187.407415.2882
644.1297-0.602-1.44193.8767-0.15094.0927-0.0836-0.3051-0.27240.23130.0724-0.19071.06170.46910.08290.35540.05310.03080.3555-0.09340.37573.0022-1.90525.2725
654.2983.680.80563.9792-0.88143.14020.57220.0352-0.4495-0.2566-0.0593-0.81520.23330.6942-0.31980.38070.1413-0.04990.4672-0.07920.520977.916712.613328.372
661.2036-0.5265-0.21760.3792-0.23322.9699-0.03040.1303-0.0160.0072-0.0051-0.1136-0.28580.30420.03210.2259-0.0674-0.03650.2255-0.01550.195673.936536.457931.1599
674.89680.59441.22872.21790.34652.27160.05340.1840.0952-0.0389-0.19-0.2158-0.25790.05110.17760.2954-0.0682-0.03250.29350.0920.183669.642537.72495.5878
681.49810.6380.34031.75070.07280.86-0.17780.055-0.0145-0.16120.04370.2055-0.18930.05670.04740.1627-0.00220.00160.1632-0.01340.137957.637619.569516.7106
692.88061.4162-0.80112.3936-1.56193.67090.30520.56030.1745-0.4072-0.36050.5592-0.0161-0.0748-0.02870.2629-0.0076-0.06250.2070.00320.264559.315534.30530.4409
703.6709-0.1290.45010.27980.30373.2613-0.13280.05080.1976-0.13370.02990.0748-0.2219-0.36410.13410.19830.01320.0130.1624-0.00790.271141.581620.494133.4582
712.6692-0.5605-1.76554.2855-3.28147.0333-0.1358-0.17180.52180.14660.00680.2718-0.2913-0.91140.13480.12640.0417-0.07130.2836-0.01240.351338.602831.687126.2337
723.2923-1.50344.1441.5588-2.22745.5609-0.1806-0.02140.392-0.132-0.01220.0057-0.4422-0.09960.10030.2710.01180.00060.3101-0.05740.281740.632727.871823.5898
730.6711-0.30220.02510.4970.17591.81570.01840.0372-0.1560.0247-0.00220.03980.1963-0.0770.01440.1863-0.05140.00840.1267-0.03410.199653.608210.511431.1842
741.8718-0.58211.33440.43450.28512.11220.00890.0405-0.0612-0.2302-0.03510.01450.0826-0.0687-0.00450.1963-0.03420.03060.2125-0.03230.178363.154121.900821.9676
754.551-2.1311-0.04423.0541-1.55254.10110.11150.7456-0.0493-0.5634-0.10960.2879-0.0999-0.3628-0.00580.2517-0.0422-0.02490.3258-0.03830.23142.683318.949910.4493
762.6590.2881-0.08561.5101-0.1280.6733-0.07770.30890.1496-0.0264-0.13670.2039-0.13940.00970.1690.203-0.0093-0.0170.22480.05120.166962.32630.54499.5999
770.84450.26251.42471.06881.16022.95450.31940.49960.2558-0.07790.1814-0.2927-0.32430.5249-0.39170.2184-0.03720.05590.35710.06290.17979.677628.725913.6291
782.04340.2856-2.43637.74551.11073.1707-0.0460.7482-0.078-0.1392-0.120.1178-0.103-0.39480.18890.2594-0.01310.02890.59350.04690.236675.606933.68110.0051
791.09130.8323-0.11321.1952-0.71452.5328-0.04450.2231-0.104-0.2160.0303-0.03180.00520.22780.02270.1874-0.02830.04760.27070.00170.184973.782724.884912.8013
801.91750.08281.3521.35350.79122.6879-0.03930.203-0.0342-0.0439-0.002-0.09280.23880.10940.01390.1746-0.01560.03330.12590.00330.188955.99257.347730.4365
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(CHAIN A AND RESID 33:45)A33 - 45
2X-RAY DIFFRACTION2(CHAIN A AND RESID 46:56)A46 - 56
3X-RAY DIFFRACTION3(CHAIN A AND RESID 57:74)A57 - 74
4X-RAY DIFFRACTION4(CHAIN A AND RESID 75:89)A75 - 89
5X-RAY DIFFRACTION5(CHAIN A AND RESID 90:114)A90 - 114
6X-RAY DIFFRACTION6(CHAIN A AND RESID 115:123)A115 - 123
7X-RAY DIFFRACTION7(CHAIN A AND RESID 124:156)A124 - 156
8X-RAY DIFFRACTION8(CHAIN A AND RESID 157:183)A157 - 183
9X-RAY DIFFRACTION9(CHAIN A AND RESID 184:193)A184 - 193
10X-RAY DIFFRACTION10(CHAIN A AND RESID 194:239)A194 - 239
11X-RAY DIFFRACTION11(CHAIN A AND RESID 240:266)A240 - 266
12X-RAY DIFFRACTION12(CHAIN A AND RESID 267:278)A267 - 278
13X-RAY DIFFRACTION13(CHAIN A AND RESID 279:292)A279 - 292
14X-RAY DIFFRACTION14(CHAIN A AND RESID 293:352)A293 - 352
15X-RAY DIFFRACTION15(CHAIN A AND RESID 353:366)A353 - 366
16X-RAY DIFFRACTION16(CHAIN A AND RESID 367:391)A367 - 391
17X-RAY DIFFRACTION17(CHAIN A AND RESID 392:429)A392 - 429
18X-RAY DIFFRACTION18(CHAIN A AND RESID 430:511)A430 - 511
19X-RAY DIFFRACTION19(CHAIN A AND RESID 512:578)A512 - 578
20X-RAY DIFFRACTION20(CHAIN A AND RESID 579:583)A579 - 583
21X-RAY DIFFRACTION21(CHAIN B AND RESID 33:52)B33 - 52
22X-RAY DIFFRACTION22(CHAIN B AND RESID 53:70)B53 - 70
23X-RAY DIFFRACTION23(CHAIN B AND RESID 71:81)B71 - 81
24X-RAY DIFFRACTION24(CHAIN B AND RESID 82:92)B82 - 92
25X-RAY DIFFRACTION25(CHAIN B AND RESID 93:110)B93 - 110
26X-RAY DIFFRACTION26(CHAIN B AND RESID 111:122)B111 - 122
27X-RAY DIFFRACTION27(CHAIN B AND RESID 123:160)B123 - 160
28X-RAY DIFFRACTION28(CHAIN B AND RESID 161:186)B161 - 186
29X-RAY DIFFRACTION29(CHAIN B AND RESID 187:212)B187 - 212
30X-RAY DIFFRACTION30(CHAIN B AND RESID 213:222)B213 - 222
31X-RAY DIFFRACTION31(CHAIN B AND RESID 223:267)B223 - 267
32X-RAY DIFFRACTION32(CHAIN B AND RESID 268:278)B268 - 278
33X-RAY DIFFRACTION33(CHAIN B AND RESID 279:364)B279 - 364
34X-RAY DIFFRACTION34(CHAIN B AND RESID 365:394)B365 - 394
35X-RAY DIFFRACTION35(CHAIN B AND RESID 395:407)B395 - 407
36X-RAY DIFFRACTION36(CHAIN B AND RESID 408:430)B408 - 430
37X-RAY DIFFRACTION37(CHAIN B AND RESID 431:482)B431 - 482
38X-RAY DIFFRACTION38(CHAIN B AND RESID 483:493)B483 - 493
39X-RAY DIFFRACTION39(CHAIN B AND RESID 494:578)B494 - 578
40X-RAY DIFFRACTION40(CHAIN B AND RESID 579:583)B579 - 583
41X-RAY DIFFRACTION41(CHAIN C AND RESID 33:45)C33 - 45
42X-RAY DIFFRACTION42(CHAIN C AND RESID 46:56)C46 - 56
43X-RAY DIFFRACTION43(CHAIN C AND RESID 57:73)C57 - 73
44X-RAY DIFFRACTION44(CHAIN C AND RESID 74:83)C74 - 83
45X-RAY DIFFRACTION45(CHAIN C AND RESID 84:89)C84 - 89
46X-RAY DIFFRACTION46(CHAIN C AND RESID 90:114)C90 - 114
47X-RAY DIFFRACTION47(CHAIN C AND RESID 115:122)C115 - 122
48X-RAY DIFFRACTION48(CHAIN C AND RESID 123:156)C123 - 156
49X-RAY DIFFRACTION49(CHAIN C AND RESID 157:174)C157 - 174
50X-RAY DIFFRACTION50(CHAIN C AND RESID 175:214)C175 - 214
51X-RAY DIFFRACTION51(CHAIN C AND RESID 215:228)C215 - 228
52X-RAY DIFFRACTION52(CHAIN C AND RESID 229:271)C229 - 271
53X-RAY DIFFRACTION53(CHAIN C AND RESID 272:289)C272 - 289
54X-RAY DIFFRACTION54(CHAIN C AND RESID 290:357)C290 - 357
55X-RAY DIFFRACTION55(CHAIN C AND RESID 358:407)C358 - 407
56X-RAY DIFFRACTION56(CHAIN C AND RESID 408:430)C408 - 430
57X-RAY DIFFRACTION57(CHAIN C AND RESID 431:482)C431 - 482
58X-RAY DIFFRACTION58(CHAIN C AND RESID 483:506)C483 - 506
59X-RAY DIFFRACTION59(CHAIN C AND RESID 507:577)C507 - 577
60X-RAY DIFFRACTION60(CHAIN C AND RESID 578:583)C578 - 583
61X-RAY DIFFRACTION61(CHAIN D AND RESID 33:52)D33 - 52
62X-RAY DIFFRACTION62(CHAIN D AND RESID 53:80)D53 - 80
63X-RAY DIFFRACTION63(CHAIN D AND RESID 81:99)D81 - 99
64X-RAY DIFFRACTION64(CHAIN D AND RESID 100:114)D100 - 114
65X-RAY DIFFRACTION65(CHAIN D AND RESID 115:122)D115 - 122
66X-RAY DIFFRACTION66(CHAIN D AND RESID 123:164)D123 - 164
67X-RAY DIFFRACTION67(CHAIN D AND RESID 165:186)D165 - 186
68X-RAY DIFFRACTION68(CHAIN D AND RESID 187:212)D187 - 212
69X-RAY DIFFRACTION69(CHAIN D AND RESID 213:228)D213 - 228
70X-RAY DIFFRACTION70(CHAIN D AND RESID 229:265)D229 - 265
71X-RAY DIFFRACTION71(CHAIN D AND RESID 266:278)D266 - 278
72X-RAY DIFFRACTION72(CHAIN D AND RESID 279:293)D279 - 293
73X-RAY DIFFRACTION73(CHAIN D AND RESID 294:367)D294 - 367
74X-RAY DIFFRACTION74(CHAIN D AND RESID 368:398)D368 - 398
75X-RAY DIFFRACTION75(CHAIN D AND RESID 399:428)D399 - 428
76X-RAY DIFFRACTION76(CHAIN D AND RESID 429:457)D429 - 457
77X-RAY DIFFRACTION77(CHAIN D AND RESID 458:485)D458 - 485
78X-RAY DIFFRACTION78(CHAIN D AND RESID 486:494)D486 - 494
79X-RAY DIFFRACTION79(CHAIN D AND RESID 495:530)D495 - 530
80X-RAY DIFFRACTION80(CHAIN D AND RESID 531:583)D531 - 583

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