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- PDB-3hs5: X-ray crystal structure of arachidonic acid bound to the cyclooxy... -

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Basic information

Entry
Database: PDB / ID: 3hs5
TitleX-ray crystal structure of arachidonic 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 / 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
ARACHIDONIC ACID / ACRYLIC ACID / PROTOPORPHYRIN IX CONTAINING CO / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 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: Atomic model / Data collection ...Atomic model / Data collection / Database references / 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_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_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_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_label_asym_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_label_asym_id / _pdbx_struct_conn_angle.value / _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)141,49128
Polymers135,8672
Non-polymers5,62426
Water16,340907
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5020 Å2
ΔGint-21.8 kcal/mol
Surface area42430 Å2
MethodPISA
Unit cell
Length a, b, c (Å)119.983, 132.553, 180.516
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 , 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
#7: 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
#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.: 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, 925 molecules

#4: Chemical ChemComp-ACD / ARACHIDONIC ACID


Mass: 304.467 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C20H32O2
#5: Chemical ChemComp-AKR / ACRYLIC ACID


Mass: 72.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H4O2
#6: Chemical ChemComp-COH / PROTOPORPHYRIN IX CONTAINING CO


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


Mass: 62.068 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C2H6O2
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 907 / 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: 2.64 Å3/Da / Density % sol: 53.43 %
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: 2.1→20 Å / Num. obs: 83526 / % possible obs: 99.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.1 % / Biso Wilson estimate: 28.5 Å2 / Rmerge(I) obs: 0.084 / Net I/σ(I): 12.9
Reflection shellResolution: 2.1→2.21 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.582 / Mean I/σ(I) obs: 2.4 / % possible all: 99.3

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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: 2.1→20 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.947 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 9.139 / SU ML: 0.111 / Cross valid method: THROUGHOUT / ESU R: 0.186 / ESU R Free: 0.161 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.21005 4175 5 %RANDOM
Rwork0.16867 ---
obs0.17074 83526 99.75 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 33.632 Å2
Baniso -1Baniso -2Baniso -3
1-0.09 Å20 Å20 Å2
2--0.09 Å20 Å2
3----0.18 Å2
Refine analyzeLuzzati coordinate error obs: 0.284 Å
Refinement stepCycle: LAST / Resolution: 2.1→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8875 0 379 907 10161
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0229610
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.1212.00813053
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.17951117
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.50323.986444
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.465151510
X-RAY DIFFRACTIONr_dihedral_angle_4_deg11.7771544
X-RAY DIFFRACTIONr_chiral_restr0.0810.21386
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0217366
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_it0.3181.55546
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.63829018
X-RAY DIFFRACTIONr_scbond_it1.24834064
X-RAY DIFFRACTIONr_scangle_it2.1364.54028
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.1→2.154 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.293 314 -
Rwork0.245 5736 -
obs--99.31 %
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)
11.00140.7353-0.02784.61611.33573.0850.0387-0.10480.0751-0.00320.07720.2289-0.1906-0.5562-0.11590.10210.06620.05380.3160.07720.25211.224438.195359.8657
22.8544-4.00451.76386.3504-3.3692.21440.0919-0.0715-0.5024-0.37430.38940.75230.3708-0.4514-0.48140.2283-0.10480.02560.4420.16810.58330.209516.740567.1545
32.78891.8961-4.74825.1024-2.532713.0009-0.48410.2346-0.2735-0.35810.19520.52270.6969-0.66720.28890.2154-0.12890.00910.29010.0010.450913.62552.190764.635
40.958-0.26010.03020.7658-0.32792.7478-0.0826-0.12120.08810.14560.14030.0152-0.1607-0.2157-0.05770.10550.04660.01840.08770.00540.124518.27636.523466.9945
51.4824-1.23050.60541.1938-0.94141.3784-0.0823-0.09190.10660.11260.0337-0.0851-0.13150.02760.04860.19330.0092-0.00620.1658-0.02030.182131.943922.110770.6682
61.9006-0.7840.04420.6628-0.02311.19540.0772-0.00810.1245-0.0703-0.0448-0.2129-0.00260.2194-0.03240.0571-0.00260.01610.0710.02210.166346.081121.413656.2827
71.7025-0.09530.03561.4810.36372.74990.0738-0.2620.21340.060.0062-0.2811-0.06220.1757-0.080.0812-0.00130.00480.1390.01520.208846.873319.365363.6918
80.992-0.3746-0.48090.6756-0.39111.4536-0.0436-0.0674-0.1651-0.03150.06250.09020.2038-0.0413-0.01890.1162-0.0273-0.01130.05740.02430.158528.128713.100557.8499
94.2086-0.4198-0.99370.95930.2012.2842-0.1086-0.42580.02570.2420.1579-0.15030.00330.4531-0.04920.1590.0585-0.02880.23210.00030.082442.424316.898180.0974
101.2606-0.61840.05531.4934-0.20062.0002-0.121-0.2508-0.07730.1860.16730.0765-0.0366-0.1907-0.04620.11410.06230.04620.180.02210.103716.710428.626277.1465
111.0511-0.801-0.97241.5789-0.02861.58740.01740.1125-0.1666-0.2106-0.02920.15710.1716-0.13740.01180.2314-0.0253-0.03720.13480.00790.227827.710210.280647.7409
121.5997-1.0053-0.12652.3540.60413.7588-0.1612-0.1087-0.3181-0.03370.10170.13820.5322-0.12490.05950.2309-0.01740.02050.09270.0670.243836.92213.711965.0785
133.2344-0.6583-0.46890.3876-0.03312.2880.11640.0169-0.1471-0.3012-0.09380.03540.72090.0729-0.02260.51380.0505-0.03110.115-0.02810.299533.08462.276233.5872
1446.3665-2.23261.29879.51970.49211.505-0.3644-0.2241-1.7561-0.37760.24931.11430.6931-0.49250.11510.6664-0.1513-0.09010.2248-0.0420.422818.816-3.673231.2245
151.8292-1.7101-0.48724.21212.5835.72520.13860.1346-0.63820.1198-0.34820.54110.6135-0.72230.20960.3463-0.2344-0.08210.39980.03340.45532.417917.022325.6309
160.7218-0.15980.41390.7953-0.49312.33580.11030.1113-0.0966-0.1853-0.1413-0.03090.4060.15330.0310.18610.06910.01740.11110.00170.132134.715918.844528.0477
170.6202-0.6969-0.12671.3348-0.35531.82120.16560.2141-0.0288-0.2393-0.04610.00760.0001-0.1158-0.11950.11410.04770.00570.17730.03140.161719.619335.380720.2063
1816.8913-3.0432-8.39315.28690.99148.06480.29840.06111.2056-0.17940.095-0.7642-0.23360.4267-0.39340.11750.02450.00290.13980.03160.183235.0432.452734.7884
191.3469-0.10250.21921.89110.11552.2386-0.0120.11750.2261-0.03030.0784-0.1893-0.29680.1352-0.06650.08730.01240.02060.08980.06230.182421.567250.654134.9537
200.8135-0.33810.0361.0541-0.04841.48760.06280.1161-0.0728-0.12260.01030.15210.0891-0.2365-0.0730.0533-0.0201-0.00910.13810.0450.135812.836731.822435.4426
210.39930.2768-0.33053.19570.71163.43240.13740.30180.1586-0.40470.0247-0.1486-0.3321-0.0398-0.16220.21160.08220.07130.29940.11950.195321.229549.274214.6452
221.0991-0.4590.06030.8336-0.43171.5510.12150.2261-0.036-0.2968-0.09740.00430.38990.0036-0.02410.22780.0541-0.02460.1643-0.02220.083326.815623.958517.1456
232.3106-1.0225-1.03691.87730.21052.52330.13640.2158-0.2093-0.354-0.13030.15510.369-0.1153-0.00610.29270.0278-0.05630.141-0.0320.13323.929318.612715.0864
241.1473-0.42320.17270.7674-0.99962.48370.0530.07580.0029-0.00430.11110.20.0236-0.4092-0.16420.0716-0.0012-0.00690.22840.06910.18916.41938.758735.817
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A33 - 67
2X-RAY DIFFRACTION2A68 - 94
3X-RAY DIFFRACTION3A95 - 122
4X-RAY DIFFRACTION4A123 - 187
5X-RAY DIFFRACTION5A188 - 219
6X-RAY DIFFRACTION6A220 - 271
7X-RAY DIFFRACTION7A272 - 318
8X-RAY DIFFRACTION8A319 - 389
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