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- PDB-3hs7: X-ray crystal structure of docosahexaenoic acid bound to the cycl... -

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Basic information

Entry
Database: PDB / ID: 3hs7
TitleX-ray crystal structure of docosahexaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2
ComponentsProstaglandin G/H synthase 2Cyclooxygenase
KeywordsOXIDOREDUCTASE / Dioxygenase / Disulfide bond / Endoplasmic reticulum / Fatty acid biosynthesis / Glycoprotein / Heme / Iron / Lipid synthesis / Membrane / Metal-binding / Microsome / Peroxidase / Phosphoprotein / Prostaglandin biosynthesis
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 / positive regulation of synaptic transmission, glutamatergic / learning / response to cytokine / caveola / peroxidase activity / 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
ACRYLIC ACID / PROTOPORPHYRIN IX CONTAINING CO / DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.65 Å
AuthorsVecchio, A.J. / Simmons, D.M. / Malkowski, M.G.
CitationJournal: J.Biol.Chem. / Year: 2010
Title: Structural basis of fatty acid substrate binding to cyclooxygenase-2.
Authors: Vecchio, A.J. / Simmons, D.M. / Malkowski, M.G.
History
DepositionJun 10, 2009Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 12, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Nov 1, 2017Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software
Item: _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _software.classification / _software.name
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / database_PDB_caveat / 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_unobs_or_zero_occ_atoms / pdbx_validate_chiral / pdbx_validate_close_contact / struct_asym / struct_conn / struct_ref_seq_dif / 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_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 / _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _pdbx_validate_chiral.auth_asym_id / _pdbx_validate_chiral.auth_seq_id / _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_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_ref_seq_dif.details
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Oct 13, 2021Group: Database references / Structure summary / Category: chem_comp / database_2 / struct_ref_seq_dif
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details
Revision 2.2Sep 6, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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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)141,36325
Polymers135,8672
Non-polymers5,49623
Water5,945330
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5040 Å2
ΔGint-21.7 kcal/mol
Surface area42250 Å2
MethodPISA
Unit cell
Length a, b, c (Å)119.294, 131.708, 179.243
Angle α, β, γ (deg.)90.00, 90.00, 90.00
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 / Cyclooxygenase-2 / COX-2 / Prostaglandin-endoperoxide synthase 2 / Prostaglandin H2 synthase 2 / ...Cyclooxygenase-2 / COX-2 / Prostaglandin-endoperoxide synthase 2 / Prostaglandin H2 synthase 2 / PGH synthase 2 / PGHS-2 / PHS II / Glucocorticoid-regulated inflammatory cyclooxygenase / Gripghs / TIS10 protein / Macrophage activation-associated marker protein P71/73 / PES-2


Mass: 67933.391 Da / Num. of mol.: 2 / Mutation: N580A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Ptgs2, Cox-2, Cox2, Pghs-b, Tis10 / Plasmid: pFASTBac1 / Production host: Spodoptera frugiperda (fall armyworm) / Strain (production host): SF21
References: UniProt: Q05769, prostaglandin-endoperoxide synthase

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Sugars , 4 types, 8 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.: 3
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: 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.: 1
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
#6: 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.: 2
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
#7: 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.: 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 , 5 types, 345 molecules

#4: Chemical ChemComp-AKR / ACRYLIC ACID / Acrylic acid


Mass: 72.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H4O2
#5: Chemical ChemComp-COH / PROTOPORPHYRIN IX CONTAINING CO


Mass: 619.575 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32CoN4O4
#8: Chemical ChemComp-HXA / DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID / Docosahexaenoic acid


Mass: 328.488 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C22H32O2
#9: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H6O2
#10: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 330 / 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: 2.59 Å3/Da / Density % sol: 52.53 %
Crystal growTemperature: 296 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: A1 / Wavelength: 0.9789 Å
DetectorType: ADSC QUANTUM 210 / Detector: CCD / Date: Dec 21, 2008
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9789 Å / Relative weight: 1
ReflectionResolution: 2.65→20 Å / Num. obs: 41205 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.9 % / Biso Wilson estimate: 50.4 Å2 / Rmerge(I) obs: 0.124 / Net I/σ(I): 10.9
Reflection shellResolution: 2.65→2.79 Å / Redundancy: 5.9 % / Rmerge(I) obs: 0.489 / Mean I/σ(I) obs: 3.4 / % possible all: 100

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Processing

Software
NameVersionClassificationNB
REFMAC5.5.0088refinement
PDB_EXTRACT3.005data extraction
Adxvdata processing
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 1CVU

1cvu


Resolution: 2.65→20 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.911 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 22.664 / SU ML: 0.219 / Cross valid method: THROUGHOUT / ESU R: 1.619 / ESU R Free: 0.312 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.23404 2074 5 %RANDOM
Rwork0.18099 ---
obs0.18366 41205 100 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 38.339 Å2
Baniso -1Baniso -2Baniso -3
1-2.37 Å20 Å20 Å2
2---0.09 Å20 Å2
3----2.28 Å2
Refine analyzeLuzzati coordinate error obs: 0.348 Å
Refinement stepCycle: LAST / Resolution: 2.65→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8841 0 372 330 9543
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0060.0229520
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.0212.00512944
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.73551109
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.36723.909440
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.63151473
X-RAY DIFFRACTIONr_dihedral_angle_4_deg12.2591545
X-RAY DIFFRACTIONr_chiral_restr0.0730.21379
X-RAY DIFFRACTIONr_gen_planes_refined0.0040.0217321
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.1961.55534
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.40128985
X-RAY DIFFRACTIONr_scbond_it0.76333986
X-RAY DIFFRACTIONr_scangle_it1.4264.53955
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.65→2.718 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.347 157 -
Rwork0.263 2792 -
obs--100 %
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)
11.16480.8407-0.38480.9502-0.20942.52960.2234-0.0403-0.00490.391-0.00860.04780.7309-0.2922-0.21480.5493-0.0788-0.0250.14310.03020.323126.49842.07956.3652
213.72221.54182.17974.13070.13892.27670.1206-0.1942-0.26570.0817-0.0322-0.79350.20890.4283-0.08840.58470.0655-0.04320.24330.01460.458241.7304-3.501259.4277
31.14031.1921-0.6675.7943-3.27077.3102-0.078-0.3577-0.6599-0.0343-0.3318-0.44971.00070.8570.40980.36690.2515-0.05690.43690.09620.608258.164217.550864.9542
41.17771.8104-0.64323.60840.04754.38340.0884-0.1537-0.29240.2056-0.0964-0.32170.48850.17940.0080.1572-0.0204-0.03410.12540.00280.193329.592218.727550.5692
51.0410.8249-0.22121.78430.24132.04590.1332-0.14450.08090.2133-0.11230.20390.2437-0.3386-0.02090.1524-0.0420.00860.1736-0.02760.148729.451126.980168.6174
60.70990.4330.20413.62551.30132.3884-0.0304-0.06330.1841-0.01190.02790.2355-0.3742-0.13110.00250.11090.0170.0080.1349-0.05060.236838.015649.206751.3152
70.86060.47340.02812.6988-1.10164.66180.0083-0.09350.22780.27390.02780.1426-0.498-0.1471-0.03610.0981-0.0228-0.01410.1289-0.05010.171641.960747.642253.8822
81.35940.32150.13131.73571.06133.40320.1114-0.2178-0.01110.2511-0.0343-0.08360.01540.0797-0.07710.1097-0.014-0.01620.09520.02940.154942.860732.678664.9871
92.0152-0.0656-0.44251.7495-0.71362.27360.1325-0.38860.16670.1068-0.192-0.0594-0.0446-0.04910.05960.1669-0.03210.01150.2699-0.07530.125737.717140.365275.1573
101.9810.430.51782.89910.43113.41360.1478-0.3557-0.21370.4327-0.1222-0.0610.54170.0288-0.02560.4117-0.0628-0.04090.18040.04130.157733.437116.661473.4409
111.34520.0305-0.25832.46141.42084.27410.0697-0.0064-0.07550.0280.2505-0.35070.1530.4956-0.32010.07460.034-0.00650.2168-0.04810.19852.90937.613352.8051
127.6844-2.4484-3.65795.1683-2.530622.04650.067-0.91281.11010.87730.2179-0.8828-0.71361.2149-0.28490.54580.0278-0.09010.274-0.06010.265252.017738.551973.2446
130.3987-0.78670.84356.509-1.66654.4908-0.08120.2730.1192-0.20310.2626-0.1293-0.32570.7368-0.18140.1497-0.09860.04420.4424-0.06360.337658.605838.013130.3489
144.14786.41975.165510.05538.18766.77350.05310.2426-0.38950.2320.5777-0.61460.28950.6611-0.63080.27020.14910.02920.4997-0.14260.594861.111318.19323.6753
150.88970.5747-2.02174.86152.436911.0714-0.1789-0.1917-0.18920.0887-0.1182-0.19620.49030.48760.29710.19240.05920.03550.3206-0.01920.387946.63622.406625.2554
161.47070.74060.09461.19360.35713.3532-0.07480.18990.1348-0.20510.0718-0.1005-0.30610.30450.0030.1088-0.0470.00340.13770.00270.16741.835836.17223.1309
171.76371.1620.15930.97960.52861.5985-0.11480.08220.0795-0.1854-0.03030.1811-0.1823-0.05870.14510.15790.0232-0.04280.15530.00360.168228.491623.516321.7025
184.1491-0.04651.11590.4923-0.24022.7808-0.0311-0.18770.14470.0070.06220.1185-0.0602-0.3302-0.03110.0756-0.01530.03080.1002-0.01550.201611.957119.098733.6767
191.8716-0.078-0.09261.9028-0.50983.85730.0610.15210.1794-0.0081-0.04940.20630.0548-0.3262-0.01160.0705-0.0577-0.00160.1487-0.03710.215113.131617.03330.9069
200.74930.5532-0.37971.04150.38651.3888-0.10350.191-0.0925-0.1280.1363-0.10090.16760.0226-0.03290.1426-0.02170.01160.132-0.04090.14631.495815.262123.7888
215.99362.68-2.07193.2053-0.80623.0234-0.05780.2955-0.1189-0.02830.06170.1991-0.0863-0.3037-0.00390.2137-0.0634-0.05740.2311-0.00540.101820.258217.286610.7315
222.15410.1447-0.44241.3604-0.2152.9345-0.13050.42940.0151-0.28250.1999-0.0983-0.07240.1176-0.06940.2078-0.12130.04860.2394-0.02010.184945.234831.850812.2668
231.08970.6267-0.6780.7822-0.89172.0459-0.14370.1339-0.1701-0.08860.0705-0.23290.1160.17260.07320.1637-0.02490.03680.1131-0.05420.15939.729318.704724.6554
241.6981.7117-1.512.7918-0.11925.7273-0.06770.0988-0.33760.12830.0754-0.26150.68390.4434-0.00770.24210.0365-0.03170.1566-0.07170.236922.75623.347525.6472
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A33 - 66
2X-RAY DIFFRACTION2A67 - 81
3X-RAY DIFFRACTION3A82 - 120
4X-RAY DIFFRACTION4A121 - 148
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