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- PDB-5f19: The Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2 -

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Basic information

Entry
Database: PDB / ID: 5f19
TitleThe Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2
ComponentsProstaglandin G/H synthase 2
KeywordsOXIDOREDUCTASE/INHIBITOR / Membrane protein / Cyclooxygenase / Cyxlooxygenase-2 / Monotopic / Aspirin / Complex / Covalent Inhibitor / OXIDOREDUCTASE-INHIBITOR complex
Function / homology
Function and homology information


positive regulation of platelet-derived growth factor production / Biosynthesis of EPA-derived SPMs / Biosynthesis of DPAn-3 SPMs / Biosynthesis of DHA-derived SPMs / Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen / Synthesis of 15-eicosatetraenoic acid derivatives / positive regulation of fibroblast growth factor production / cellular response to non-ionic osmotic stress / positive regulation of transforming growth factor beta production ...positive regulation of platelet-derived growth factor production / Biosynthesis of EPA-derived SPMs / Biosynthesis of DPAn-3 SPMs / Biosynthesis of DHA-derived SPMs / Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen / Synthesis of 15-eicosatetraenoic acid derivatives / positive regulation of fibroblast growth factor production / cellular response to non-ionic osmotic stress / positive regulation of transforming growth factor beta production / lipoxygenase pathway / prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity / cyclooxygenase pathway / negative regulation of intrinsic apoptotic signaling pathway in response to osmotic stress / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / positive regulation of prostaglandin biosynthetic process / regulation of neuroinflammatory response / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / positive regulation of fever generation / : / response to selenium ion / cellular response to fluid shear stress / prostaglandin secretion / response to nematode / nuclear inner membrane / prostaglandin biosynthetic process / positive regulation of cell migration involved in sprouting angiogenesis / long-chain fatty acid biosynthetic process / Interleukin-10 signaling / decidualization / nuclear outer membrane / positive regulation of vascular endothelial growth factor production / brown fat cell differentiation / positive regulation of brown fat cell differentiation / embryo implantation / peroxidase activity / regulation of blood pressure / positive regulation of nitric oxide biosynthetic process / regulation of cell population proliferation / regulation of inflammatory response / response to oxidative stress / Interleukin-4 and Interleukin-13 signaling / cellular response to hypoxia / neuron projection / endoplasmic reticulum lumen / intracellular membrane-bounded organelle / heme binding / endoplasmic reticulum membrane / enzyme binding / endoplasmic reticulum / protein homodimerization activity / metal ion binding / cytoplasm / cytosol
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
ACRYLIC ACID / PROTOPORPHYRIN IX CONTAINING CO / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.04 Å
AuthorsLucido, M.J. / Orlando, B.J. / Malkowski, M.G.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM077176 United States
CitationJournal: Biochemistry / Year: 2016
Title: Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight into the Formation of Products with Reversed Stereochemistry.
Authors: Lucido, M.J. / Orlando, B.J. / Vecchio, A.J. / Malkowski, M.G.
History
DepositionNov 30, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 16, 2016Provider: repository / Type: Initial release
Revision 1.1Sep 27, 2017Group: Advisory / Author supporting evidence ...Advisory / Author supporting evidence / Database references / Derived calculations / Refinement description
Category: citation / pdbx_audit_support ...citation / pdbx_audit_support / pdbx_struct_oper_list / pdbx_unobs_or_zero_occ_atoms / software
Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization ..._citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation / _software.classification
Revision 1.2Dec 25, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _pdbx_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_ptnr1_label_alt_id / _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 / _struct_conn.ptnr2_label_seq_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Sep 27, 2023Group: Advisory / Data collection ...Advisory / 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 / pdbx_unobs_or_zero_occ_atoms
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Nov 20, 2024Group: Data collection / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature
Item: _chem_comp_atom.pdbx_aromatic_flag / _chem_comp_atom.pdbx_stereo_config / _chem_comp_bond.pdbx_aromatic_flag

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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
hetero molecules


Theoretical massNumber of molelcules
Total (without water)132,20530
Polymers127,1932
Non-polymers5,01228
Water12,629701
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14270 Å2
ΔGint26 kcal/mol
Surface area42100 Å2
MethodPISA
Unit cell
Length a, b, c (Å)114.200, 130.130, 178.030
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number23
Space group name H-MI222

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Prostaglandin G/H synthase 2 / Cyclooxygenase-2 / COX-2 / PHS II / Prostaglandin H2 synthase 2 / PGHS-2 / Prostaglandin- ...Cyclooxygenase-2 / COX-2 / PHS II / Prostaglandin H2 synthase 2 / PGHS-2 / Prostaglandin-endoperoxide synthase 2


Mass: 63596.555 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: PTGS2, COX2 / Production host: Spodoptera frugiperda (fall armyworm) / Strain (production host): Sf21
References: UniProt: P35354, prostaglandin-endoperoxide synthase

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Sugars , 4 types, 7 molecules

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


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1a_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#3: 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.: 1
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
#5: 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.: 3
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
#8: 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.: 1
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 , 4 types, 722 molecules

#4: Chemical ChemComp-COH / PROTOPORPHYRIN IX CONTAINING CO


Mass: 619.575 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32CoN4O4
#6: Chemical
ChemComp-AKR / ACRYLIC ACID


Mass: 72.063 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C3H4O2
#7: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 15
Source method: isolated from a genetically manipulated source
Formula: C2H6O2
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 701 / 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: 2.76 Å3/Da / Density % sol: 55.37 %
Crystal growTemperature: 296 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 23-34% PAA-5100, 100mM HEPES (pH 7.5), 20mM MgCl2, 0.6% BoG

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 17-ID / Wavelength: 1.033 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 23, 2014
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 2.04→53.99 Å / Num. obs: 79456 / % possible obs: 94.4 % / Redundancy: 3.4 % / Biso Wilson estimate: 23.66 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.09 / Rpim(I) all: 0.054 / Net I/σ(I): 8.8 / Num. measured all: 269307 / Scaling rejects: 48
Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured allNum. unique allCC1/2Rpim(I) all% possible all
2.04-2.082.90.5272.21189440430.6720.3388.6
10.6-53.993.50.03619.522416330.9960.02294.5

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
MOSFLM7.1.0data reduction
Aimless0.3.11data scaling
PHASER2.5.6phasing
PHENIX1.9-1692refinement
PDB_EXTRACT3.15data extraction
Coot0.8.1model building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3HS5

3hs5


Resolution: 2.04→53.882 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 19.72 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2071 7862 9.91 %Random selection
Rwork0.1676 71493 --
obs0.1715 79355 94.09 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 118.14 Å2 / Biso mean: 31.134 Å2 / Biso min: 8.77 Å2
Refine analyzeLuzzati coordinate error obs: 0.228 Å
Refinement stepCycle: final / Resolution: 2.04→53.882 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8918 0 334 701 9953
Biso mean--49.39 37.97 -
Num. residues----1104
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0039570
X-RAY DIFFRACTIONf_angle_d0.7412979
X-RAY DIFFRACTIONf_chiral_restr0.0291373
X-RAY DIFFRACTIONf_plane_restr0.0041663
X-RAY DIFFRACTIONf_dihedral_angle_d12.6683518
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 (%)
2.04-2.06320.30752580.24742204246289
2.0632-2.08750.27512350.23162171240688
2.0875-2.11290.28172290.23212243247288
2.1129-2.13970.28622360.22822241247789
2.1397-2.16780.2752350.2232253248890
2.1678-2.19750.26532740.21692219249390
2.1975-2.22890.24052510.21092264251590
2.2289-2.26220.27682460.20172279252590
2.2622-2.29750.2182580.19742269252790
2.2975-2.33520.25552590.19272291255091
2.3352-2.37550.22092530.18312287254092
2.3755-2.41870.22622730.18232289256292
2.4187-2.46520.22482620.1842326258892
2.4652-2.51550.25572280.18512380260893
2.5155-2.57020.23312820.17682286256892
2.5702-2.630.22352520.17692367261993
2.63-2.69580.21022720.1712366263894
2.6958-2.76860.21272380.16922418265695
2.7686-2.85010.21842460.16352409265595
2.8501-2.94210.17912600.16812447270796
2.9421-3.04720.21172760.16832452272897
3.0472-3.16920.19942830.16592498278199
3.1692-3.31340.21223080.15282469277799
3.3134-3.48810.19472970.15142503280099
3.4881-3.70660.18152940.143425522846100
3.7066-3.99270.15422670.133225552822100
3.9927-4.39430.1752560.138725802836100
4.3943-5.02980.16992780.134425812859100
5.0298-6.33550.17992720.159926192891100
6.3355-53.90050.20252840.17692675295998
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)
15.8990.316-2.45713.2383-1.18264.72690.2609-0.58180.16970.158-0.1723-0.6671-0.42550.3967-0.06570.3196-0.0681-0.03970.2034-0.02390.355237.033661.542553.324
21.894-1.1128-1.7392.41840.1343.04190.2211-0.37220.61610.1928-0.0342-0.3137-0.84040.1774-0.18320.4104-0.0150.02040.2429-0.11640.394131.479967.422951.1587
32.07660.2759-4.28244.5681-1.52519.14720.16320.19430.00490.32780.12250.1438-0.4506-0.3313-0.29570.44410.21220.12040.4817-0.05190.701114.343268.412156.9336
43.29911.3605-0.24212.1991.87124.5440.0161-0.39880.4746-0.0385-0.17850.2242-0.266-0.5030.18850.30320.11370.03110.3254-0.0640.38452.543150.534863.0772
52.60291.1596-0.83852.0575-0.27653.52820.1103-0.1180.22070.149-0.1380.0715-0.1914-0.17910.02360.1472-0.0189-0.01730.1191-0.0140.121231.188947.464248.1455
63.471.8049-0.57915.7651-3.08993.8307-0.0276-0.4347-0.03980.2745-0.4426-0.6723-0.43660.71730.43040.302-0.0708-0.05680.37820.00020.223139.743846.297171.6213
71.78930.6215-0.12540.8527-0.55032.1524-0.0625-0.2075-0.14870.0361-0.0651-0.0703-0.05820.07220.14160.11770.0045-0.0060.09940.0230.13423.45631.843159.4046
81.99190.29540.17252.3467-0.55993.15020.0072-0.0176-0.5177-0.07190.00470.04010.3448-0.0976-0.01820.20470.00810.01840.0987-0.0140.301419.475613.553748.6666
93.9334-2.15722.67395.6637-1.09434.04520.0229-0.1764-0.50420.0995-0.0768-0.54260.12420.3110.10850.1558-0.00950.00920.16830.06480.376728.898215.95258.63
101.4299-0.43740.74261.1345-0.51553.38420.0679-0.0035-0.3584-0.0999-0.0080.10870.3593-0.1852-0.06920.1502-0.03890.00610.10080.00010.21729.602619.935547.4767
111.2993-0.12040.02171.67930.79873.7472-0.0656-0.1480.07750.1697-0.07520.18160.1439-0.31220.15150.1322-0.01970.02510.19270.01570.16576.847838.527958.6253
122.13210.1450.72160.34560.21532.5991-0.0665-0.00230.12470.0489-0.04760.0862-0.2452-0.0930.14280.1672-0.00450.01240.1124-0.00630.185218.099644.416950.2351
131.79460.54810.33585.0176-0.03641.42920.0868-0.4742-0.41110.4812-0.1381-0.1150.08240.13510.04750.22160.00620.01180.3420.07420.206923.880922.093372.6706
141.2913-0.7138-0.78946.0413.03863.1951-0.01-0.4411-0.47710.3702-0.0502-0.04730.3543-0.10110.08430.2113-0.00740.02760.27450.12950.267313.558818.363571.1751
152.0070.9524-0.34381.6663-1.41581.33650.0224-0.3003-0.12170.1534-0.1487-0.1356-0.14370.09850.12310.2358-0.0193-0.02590.3-0.00530.11732.426237.266271.0876
161.3828-0.1449-0.6962.93781.40413.23920.0186-0.38490.3939-0.00430.0993-0.055-0.48340.2347-0.13780.285-0.0258-0.00350.2177-0.07130.201629.140953.932764.2034
175.3606-0.8634-1.40511.51231.41084.00840.1663-1.1770.64320.1480.0572-0.1508-0.23110.5205-0.26980.4969-0.0701-0.01850.5423-0.14120.284432.160852.246679.1997
181.4160.68850.89181.0020.8362.0969-0.0369-0.23890.17230.1511-0.01150.0807-0.11280.02620.06330.18230.03030.01830.1718-0.00940.134717.492643.132958.8832
194.5635-0.20573.47932.1889-1.10193.0571-0.0928-0.19840.26160.25090.13970.6703-0.0789-1.4164-0.10320.2459-0.0117-0.03730.3557-0.00860.2775-0.303228.740846.8732
202.44760.9602-0.02733.44071.17555.3620.0723-0.1568-0.03040.1145-0.11140.19970.1371-0.34810.02780.14210.00670.050.24770.06210.23524.906124.380663.5394
213.7389-0.6163-0.93576.5064-2.10565.02160.02990.1341-0.2314-0.528-0.0221-0.2050.5744-0.4515-0.01620.2958-0.0623-0.01340.3913-0.02380.26211.036428.876925.8173
221.6764-1.78540.02132.9759-1.45772.05210.0644-0.0328-0.2746-0.3278-0.11110.75990.1289-0.545-0.0020.1664-0.0173-0.04360.39360.00810.2966-3.818830.652131.2286
233.2244-1.9327-0.00743.0981-2.67323.65190.03680.08170.14520.59470.2730.8159-0.3484-0.6003-0.31750.27560.1144-0.08890.4908-0.01340.4441-8.149243.992327.08
244.18152.2708-0.86382.0147-0.89092.2536-0.33780.3433-0.16160.1010.24960.05950.0845-0.15070.0620.26560.0615-0.06270.25810.00210.4674.57857.39614.5723
253.5898-1.08181.96686.4048-1.45418.01350.0327-0.00370.2282-0.0442-0.15170.4175-0.0347-0.31830.14520.16470.034-0.00280.1712-0.00810.382713.566764.476523.1331
263.53851.38110.32622.4939-0.38433.89860.010.0764-0.01450.07890.09510.1280.1463-0.1551-0.12160.1526-0.01380.01420.1299-0.01830.09215.581632.441831.6143
272.47960.2689-2.28561.1089-0.91532.6613-0.1670.5498-0.6666-0.3096-0.12430.13810.5193-0.08030.21250.3638-0.0841-0.01930.5218-0.15570.234313.981526.77937.1629
281.63780.5395-0.01970.8379-0.54332.09280.00090.27150.0232-0.1792-0.1033-0.01030.1475-0.07730.12490.14870.02780.01910.2004-0.00830.136130.27941.966919.462
293.90810.12440.23062.32410.4573.3505-0.01750.399-0.0793-0.05240.0798-0.18310.13280.174-0.06970.09180.02190.00640.14330.02230.174649.385942.441125.71
304.8158-1.2984-6.7983.56472.35349.7274-0.25220.3129-0.59620.08740.07-0.17870.28810.3980.23670.18410.03270.00080.26210.02490.192448.314138.534119.7117
312.11520.13830.36910.4677-0.17491.5544-0.01770.14530.17720.0202-0.0618-0.0675-0.06690.10430.08450.1231-0.00290.00220.0860.05280.164340.532653.613128.8854
321.13820.0294-0.18651.5615-0.79233.57870.0710.14990.2398-0.05960.00370.1281-0.1768-0.1905-0.07340.140.0484-0.01380.18070.02450.250718.946657.161526.4833
332.56380.6463-2.42860.8112-1.03572.59330.04370.81570.0259-0.17840.09970.18160.0016-0.1602-0.05410.23910.028-0.01930.3342-0.00590.108924.517840.336215.0693
344.41441.12110.87953.31980.51073.5113-0.05690.9808-0.0435-0.7417-0.0379-0.23840.11520.08950.12040.32390.0560.04790.61120.00370.210843.762343.4074.2607
351.93970.78271.95821.59080.83113.6975-0.02640.81980.3159-0.4272-0.2042-0.25870.07580.62070.26770.2754-0.00750.05060.43580.10780.230342.334553.57656.8635
361.06580.75560.01053.1946-0.97791.9857-0.02920.3354-0.1223-0.3473-0.1364-0.1710.34690.12880.16090.28170.03050.00590.4541-0.050.154923.851435.30166.2345
374.916-0.951.73464.3895-1.12934.96050.15360.1880.0014-0.26910.00360.29870.11-0.5576-0.14790.1746-0.0466-0.00340.3218-0.0420.15148.477536.259217.5993
387.37683.066-1.55928.7978-2.91656.54850.10481.05380.1976-0.4554-0.00430.7441-0.1121-1.0973-0.00040.3576-0.0034-0.09760.6391-0.00320.30634.879639.39312.8426
391.11720.83180.87632.32360.7872.6072-0.03360.63590.0793-0.3610.01560.34940.0341-0.27580.05550.2491-0.0048-0.03770.5174-0.04110.225112.304140.04928.4269
401.4786-0.1442-0.06620.60440.30771.27710.0540.18330.3603-0.0147-0.02130.005-0.2812-0.0643-0.03410.19530.038-0.01540.11310.04780.26632.41558.811926.8763
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 33:51)A33 - 51
2X-RAY DIFFRACTION2(chain A and resid 52:72)A52 - 72
3X-RAY DIFFRACTION3(chain A and resid 73:83)A73 - 83
4X-RAY DIFFRACTION4(chain A and resid 84:119)A84 - 119
5X-RAY DIFFRACTION5(chain A and resid 120:156)A120 - 156
6X-RAY DIFFRACTION6(chain A and resid 157:186)A157 - 186
7X-RAY DIFFRACTION7(chain A and resid 187:233)A187 - 233
8X-RAY DIFFRACTION8(chain A and resid 234:271)A234 - 271
9X-RAY DIFFRACTION9(chain A and resid 272:295)A272 - 295
10X-RAY DIFFRACTION10(chain A and resid 296:336)A296 - 336
11X-RAY DIFFRACTION11(chain A and resid 337:364)A337 - 364
12X-RAY DIFFRACTION12(chain A and resid 365:385)A365 - 385
13X-RAY DIFFRACTION13(chain A and resid 386:414)A386 - 414
14X-RAY DIFFRACTION14(chain A and resid 415:430)A415 - 430
15X-RAY DIFFRACTION15(chain A and resid 431:457)A431 - 457
16X-RAY DIFFRACTION16(chain A and resid 458:478)A458 - 478
17X-RAY DIFFRACTION17(chain A and resid 479:497)A479 - 497
18X-RAY DIFFRACTION18(chain A and resid 498:552)A498 - 552
19X-RAY DIFFRACTION19(chain A and resid 553:559)A553 - 559
20X-RAY DIFFRACTION20(chain A and resid 560:583)A560 - 583
21X-RAY DIFFRACTION21(chain B and resid 33:48)B33 - 48
22X-RAY DIFFRACTION22(chain B and resid 49:66)B49 - 66
23X-RAY DIFFRACTION23(chain B and resid 67:79)B67 - 79
24X-RAY DIFFRACTION24(chain B and resid 80:96)B80 - 96
25X-RAY DIFFRACTION25(chain B and resid 97:121)B97 - 121
26X-RAY DIFFRACTION26(chain B and resid 122:155)B122 - 155
27X-RAY DIFFRACTION27(chain B and resid 156:186)B156 - 186
28X-RAY DIFFRACTION28(chain B and resid 187:234)B187 - 234
29X-RAY DIFFRACTION29(chain B and resid 235:280)B235 - 280
30X-RAY DIFFRACTION30(chain B and resid 281:290)B281 - 290
31X-RAY DIFFRACTION31(chain B and resid 291:346)B291 - 346
32X-RAY DIFFRACTION32(chain B and resid 347:374)B347 - 374
33X-RAY DIFFRACTION33(chain B and resid 375:394)B375 - 394
34X-RAY DIFFRACTION34(chain B and resid 395:415)B395 - 415
35X-RAY DIFFRACTION35(chain B and resid 416:429)B416 - 429
36X-RAY DIFFRACTION36(chain B and resid 430:456)B430 - 456
37X-RAY DIFFRACTION37(chain B and resid 457:475)B457 - 475
38X-RAY DIFFRACTION38(chain B and resid 476:484)B476 - 484
39X-RAY DIFFRACTION39(chain B and resid 485:530)B485 - 530
40X-RAY DIFFRACTION40(chain B and resid 531:583)B531 - 583

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