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- PDB-3hs6: X-ray crystal structure of eicosapentaenoic acid bound to the cyc... -

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Basic information

Entry
Database: PDB / ID: 3hs6
TitleX-ray crystal structure of eicosapentaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2
ComponentsProstaglandin G/H synthase 2
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 / 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 / prostaglandin secretion / response to vitamin D / cellular response to fluid shear stress / nuclear outer membrane / response to angiotensin / response to manganese ion / prostaglandin biosynthetic process / nuclear inner membrane / 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 / 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 / peroxidase activity / cellular response to mechanical stimulus / positive regulation of nitric oxide biosynthetic process / positive regulation of peptidyl-serine phosphorylation / response to estradiol / cellular response to heat / regulation of cell population proliferation / cellular response to hypoxia / angiogenesis / response to oxidative stress / response to lipopolysaccharide / response to xenobiotic stimulus / neuron projection / 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 / 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 / 5,8,11,14,17-EICOSAPENTAENOIC ACID / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 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: Refinement description / Category: software / Item: _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_validate_chiral / 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_validate_chiral.auth_asym_id / _pdbx_validate_chiral.auth_seq_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_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)141,38326
Polymers135,8672
Non-polymers5,51624
Water8,773487
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5020 Å2
ΔGint-23.7 kcal/mol
Surface area42650 Å2
MethodPISA
Unit cell
Length a, b, c (Å)121.851, 132.336, 180.290
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-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 , 5 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.: 2
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-L-IdopNAc]{[(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
#4: Polysaccharide 2-acetamido-2-deoxy-alpha-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
DGlcpNAca1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O]/1-2/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][a-D-GlcpNAc]{}}}LINUCSPDB-CARE
#8: 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.: 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
#9: 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 , 5 types, 503 molecules

#5: Chemical ChemComp-EPA / 5,8,11,14,17-EICOSAPENTAENOIC ACID


Mass: 302.451 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C20H30O2 / Comment: medication*YM
#6: Chemical
ChemComp-AKR / ACRYLIC ACID


Mass: 72.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H4O2
#7: Chemical ChemComp-COH / PROTOPORPHYRIN IX CONTAINING CO


Mass: 619.575 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32CoN4O4
#10: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


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


Mass: 18.015 Da / Num. of mol.: 487 / 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: 2.67 Å3/Da / Density % sol: 54.01 %
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: 2.4→19.95 Å / Num. obs: 56982 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.9 % / Biso Wilson estimate: 40.7 Å2 / Rmerge(I) obs: 0.096 / Net I/σ(I): 11
Reflection shellResolution: 2.4→2.53 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.559 / Mean I/σ(I) obs: 2.4 / % possible all: 99.6

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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: 2.4→19.95 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.929 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 15.647 / SU ML: 0.164 / Cross valid method: THROUGHOUT / ESU R: 0.347 / ESU R Free: 0.231 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.22279 2889 5.1 %RANDOM
Rwork0.17626 ---
obs0.17863 56982 99.89 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 35.082 Å2
Baniso -1Baniso -2Baniso -3
1-0.58 Å20 Å20 Å2
2--0.75 Å20 Å2
3----1.32 Å2
Refine analyzeLuzzati coordinate error obs: 0.296 Å
Refinement stepCycle: LAST / Resolution: 2.4→19.95 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8868 0 373 487 9728
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0229565
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.1042.00613005
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.18851112
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.48323.951448
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.832151490
X-RAY DIFFRACTIONr_dihedral_angle_4_deg12.3361546
X-RAY DIFFRACTIONr_chiral_restr0.0790.21380
X-RAY DIFFRACTIONr_gen_planes_refined0.0040.0217372
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_it0.2921.55544
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.59428999
X-RAY DIFFRACTIONr_scbond_it1.08234021
X-RAY DIFFRACTIONr_scangle_it1.9154.54002
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.4→2.461 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.325 179 -
Rwork0.248 3877 -
obs--99.22 %
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)
11.36910.71620.17532.59350.30071.23480.0027-0.19070.08550.05760.0520.2021-0.1092-0.2392-0.05470.11330.03390.02120.2130.02750.15531.585237.855560.2667
20.95611.5597-0.0266.8934-0.06440.6366-0.0059-0.0733-0.35990.0131-0.01750.04170.298-0.04780.02340.3456-0.00380.01570.31890.02350.3766-5.721521.348361.8891
31.8826-0.2426-0.67261.9814-0.43532.6168-0.11550.0814-0.19460.0091-0.06880.37920.1618-0.19130.18430.168-0.05720.01020.17610.03180.282412.1494.458567.3169
40.717-0.1170.01270.5451-0.34942.442-0.027-0.12750.05310.07730.04890.0484-0.0563-0.1467-0.02190.09010.01940.00320.0873-0.00310.118818.880736.212467.0461
50.7814-0.44940.1480.66490.35110.5003-0.0188-0.0380.0792-0.00770.0386-0.0809-0.04570.0154-0.01980.12930.0066-0.00020.1216-0.00190.130835.110623.750763.9656
61.7163-0.46161.52160.5170.15432.72770.0578-0.00790.0535-0.06110.0115-0.171-0.03390.2204-0.06920.08780.00510.020.1350.01880.175653.90116.806757.0945
73.20081.809-0.42962.1608-1.45871.88370.0754-0.26620.41160.1303-0.1161-0.0671-0.17190.27780.04080.1974-0.0210.00560.2624-0.06890.324549.545225.462166.0992
80.60180.1523-0.05010.5592-0.05981.75940.04040.0069-0.1247-0.0526-0.0232-0.06060.19090.1257-0.01730.11420.023-0.00790.07150.00920.124442.64299.23951.8445
90.4268-0.33590.02940.9221-0.29591.4109-0.0175-0.1084-0.10640.07810.03640.05790.1508-0.0628-0.01890.08750.00520.01940.09680.03030.114425.841915.175365.9342
102.1730.21030.61913.59931.01232.0376-0.0459-0.32850.12020.2310.1138-0.1486-0.08020.3532-0.06790.19410.0312-0.01620.2523-0.00610.137847.601616.661378.3825
110.5829-0.2324-0.12380.66430.18610.5544-0.0254-0.1745-0.03640.11230.04760.0923-0.0067-0.0685-0.02220.10330.02060.00920.12440.02730.093419.809224.982172.9478
120.4011-0.5995-0.0521.1783-0.39872.9373-0.017-0.034-0.18040.04960.01950.14520.3669-0.2334-0.00250.1971-0.0109-0.00320.16370.02250.210938.26063.443464.0136
131.7132-0.2079-0.66310.47150.35280.55160.00950.0296-0.0966-0.08610.0157-0.01360.11960.0926-0.02520.31010.0568-0.0250.1631-0.00970.215134.28842.601333.3484
148.46130.4807-0.35592.1893-0.39111.7903-0.00130.071-0.1678-0.11840.01580.33670.0911-0.2668-0.01440.3543-0.007-0.0120.2665-0.01860.308620.3536-4.425831.5274
152.8769-0.51760.31461.76170.23322.05430.01440.1374-0.3470.0598-0.1460.27060.2392-0.32950.13170.1733-0.0891-0.04910.2082-0.02660.27892.140416.501125.8038
160.4134-0.09930.28650.8256-0.21271.9220.05370.1102-0.0783-0.1574-0.0677-0.02170.27910.0580.0140.13940.03820.00450.1249-0.01010.136634.341518.888827.3574
170.7556-0.4986-0.07831.0427-0.3211.3269-0.02150.14980.0839-0.0411-0.0383-0.0943-0.08020.12350.05980.1095-0.0010.01990.11960.0150.116824.473734.566625.3734
181.1780.04540.20682.069-0.45291.8274-0.05980.03550.21190.09960.027-0.1733-0.27930.1280.03270.09010.00210.00270.09240.01580.144121.774550.948938.6195
192.20860.63680.31293.97571.1783.7894-0.09720.15040.2298-0.21280.1079-0.42-0.3350.365-0.01070.1388-0.03780.02330.17620.03440.233329.884651.273728.7368
200.8224-0.10760.04630.92350.19752.16310.0289-0.00320.09630.0715-0.02130.0974-0.1438-0.152-0.00750.07030.0196-0.00060.07220.02730.109911.233145.310240.24
210.7204-0.27060.05130.52990.00141.56870.02730.1592-0.0322-0.10550.00760.09250.056-0.1138-0.03490.0844-0.0018-0.02070.0892-0.01860.098415.285729.476127.0768
220.9615-0.2203-0.21623.50971.0321.59080.1360.20550.1499-0.2612-0.0834-0.0795-0.24740.0569-0.05260.14790.02910.02260.17080.07040.095819.405448.431515.5702
231.14980.04450.08420.89-0.12770.3820.05450.2003-0.1361-0.1923-0.03560.01120.17380.0425-0.01890.17880.0388-0.01110.1429-0.03470.076127.033919.154115.7776
240.7669-0.3039-0.19571.0718-0.47861.66720.00990.0362-0.026-0.04010.04260.12880.0602-0.1776-0.05250.0678-0.0064-0.0070.11390.01750.13267.451437.592835.9941
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A33 - 68
2X-RAY DIFFRACTION2A69 - 80
3X-RAY DIFFRACTION3A81 - 121
4X-RAY DIFFRACTION4A122 - 187
5X-RAY DIFFRACTION5A188 - 243
6X-RAY DIFFRACTION6A244 - 268
7X-RAY DIFFRACTION7A269 - 302
8X-RAY DIFFRACTION8A303 - 344
9X-RAY DIFFRACTION9A345 - 400
10X-RAY DIFFRACTION10A401 - 429
11X-RAY DIFFRACTION11A430 - 553
12X-RAY DIFFRACTION12A554 - 583
13X-RAY DIFFRACTION13B33 - 64
14X-RAY DIFFRACTION14B65 - 78
15X-RAY DIFFRACTION15B79 - 120
16X-RAY DIFFRACTION16B121 - 186
17X-RAY DIFFRACTION17B187 - 227
18X-RAY DIFFRACTION18B228 - 268
19X-RAY DIFFRACTION19B269 - 299
20X-RAY DIFFRACTION20B300 - 347
21X-RAY DIFFRACTION21B348 - 401
22X-RAY DIFFRACTION22B402 - 434
23X-RAY DIFFRACTION23B435 - 530
24X-RAY DIFFRACTION24B531 - 583

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