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- PDB-4rrx: Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed w... -

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Basic information

Entry
Database: PDB / ID: 4rrx
TitleCrystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib
ComponentsProstaglandin G/H synthase 2
KeywordsOXIDOREDUCTASE / NSAID / protein-drug complex / prostaglandin-endoperoxide synthase / glycosylation / membrane
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 salvage ...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 salvage / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / positive regulation of fibroblast growth factor production / prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity / cyclooxygenase pathway / positive regulation of transforming growth factor beta production / cellular response to lead ion / negative regulation of synaptic transmission, dopaminergic / 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 / response to fatty acid / response to fructose / positive regulation of smooth muscle contraction / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / positive regulation of fever generation / response to vitamin D / prostaglandin secretion / cellular response to fluid shear stress / response to selenium ion / response to nematode / nuclear outer membrane / response to angiotensin / nuclear inner membrane / response to manganese ion / prostaglandin biosynthetic process / negative regulation of smooth muscle contraction / positive regulation of cell migration involved in sprouting angiogenesis / cellular response to ATP / maintenance of blood-brain barrier / bone mineralization / negative regulation of calcium ion transport / negative regulation of cell cycle / decidualization / response to tumor necrosis factor / positive regulation of vascular endothelial growth factor production / 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 / positive regulation of smooth muscle cell proliferation / peroxidase activity / caveola / regulation of blood pressure / memory / positive regulation of protein import into nucleus / cellular response to mechanical stimulus / positive regulation of nitric oxide biosynthetic process / response to estradiol / regulation of cell population proliferation / cellular response to heat / cellular response to lipopolysaccharide / angiogenesis / cellular response to hypoxia / response to oxidative stress / neuron projection / positive regulation of apoptotic process / response to xenobiotic stimulus / negative regulation of cell population proliferation / heme binding / endoplasmic reticulum membrane / negative regulation of apoptotic process / enzyme binding / protein homodimerization activity / protein-containing complex / metal ion binding / cytosol / 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
Chem-LUR / Prostaglandin G/H synthase 2
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.78 Å
AuthorsXu, S. / Blobaum, A.L. / Banerjee, S. / Marnett, L.J.
CitationJournal: J.Biol.Chem. / Year: 2015
Title: Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
Authors: Blobaum, A.L. / Xu, S. / Rowlinson, S.W. / Duggan, K.C. / Banerjee, S. / Kudalkar, S.N. / Birmingham, W.R. / Ghebreselasie, K. / Marnett, L.J.
History
DepositionNov 6, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 8, 2015Provider: repository / Type: Initial release
Revision 1.1May 6, 2015Group: Database references
Revision 1.2Jun 3, 2015Group: Database references
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 / 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.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 / _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_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_ref_seq_dif.details
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
Revision 2.2Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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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)137,74512
Polymers134,8402
Non-polymers2,90610
Water3,837213
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8520 Å2
ΔGint14 kcal/mol
Surface area42600 Å2
MethodPISA
Unit cell
Length a, b, c (Å)180.985, 132.433, 120.354
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 / 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: 67419.789 Da / Num. of mol.: 2 / Mutation: V89W
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): baculovirus
References: UniProt: Q05769, prostaglandin-endoperoxide synthase

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Sugars , 3 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-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.: 4
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
#4: 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 , 2 types, 215 molecules

#5: Chemical ChemComp-LUR / {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid / Lumiracoxib


Mass: 293.721 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C15H13ClFNO2 / Comment: antiinflammatory, inhibitor*YM
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 213 / 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: 2.67 Å3/Da / Density % sol: 54 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8
Details: 50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97918 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 5, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.78→45.25 Å / Num. all: 36548 / Num. obs: 36512 / % possible obs: 98.99 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7 % / Biso Wilson estimate: 49.6 Å2 / Rmerge(I) obs: 0.141
Reflection shellResolution: 2.78→2.88 Å / Redundancy: 2 % / Rmerge(I) obs: 0.666 / Mean I/σ(I) obs: 3.6 / Num. unique all: 3360 / % possible all: 92.59

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASESphasing
PHENIX(phenix.refine: 1.9_1692)refinement
XDSdata reduction
XDSdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3NT1

3nt1


Resolution: 2.78→45.246 Å / SU ML: 0.41 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 28.11 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2773 1091 3 %RANDOM
Rwork0.2486 ---
all0.2498 36512 --
obs0.2495 36346 98.97 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.78→45.246 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8962 0 192 213 9367
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0029488
X-RAY DIFFRACTIONf_angle_d0.65312872
X-RAY DIFFRACTIONf_dihedral_angle_d12.8913506
X-RAY DIFFRACTIONf_chiral_restr0.0271376
X-RAY DIFFRACTIONf_plane_restr0.0031660
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7802-2.90670.36811280.33214129X-RAY DIFFRACTION94
2.9067-3.05990.37661350.31334388X-RAY DIFFRACTION100
3.0599-3.25160.29671380.29564423X-RAY DIFFRACTION100
3.2516-3.50260.31021360.27554391X-RAY DIFFRACTION100
3.5026-3.85490.25321360.24374441X-RAY DIFFRACTION100
3.8549-4.41230.28041370.22544435X-RAY DIFFRACTION100
4.4123-5.55740.21411390.21534472X-RAY DIFFRACTION100
5.5574-45.25220.27451420.22774576X-RAY DIFFRACTION99
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)
13.06310.31621.96511.74791.01644.0928-0.49010.80030.29920.1550.14920.9492-1.0390.6712-0.16130.39760.0614-0.03760.5406-0.0011.046330.2647-61.4217-34.905
21.6242-0.9766-1.62840.82030.51092.5315-0.34710.779-0.50840.9341-0.53560.58641.109-0.8049-0.18040.7124-0.03750.07140.5331-0.15340.802436.2252-65.3348-40.4988
31.933-1.4572-1.43361.31270.75271.7211-0.6013-0.3317-0.0460.53460.16491.14680.70030.0109-0.04790.739-0.1518-0.15460.4970.04560.801934.5345-68.4595-24.5872
41.9092-1.4575-1.16661.32341.41431.3039-0.5457-0.1772-0.2835-0.460.93641.14060.15210.34090.02351.0697-0.21550.00520.72510.21830.998525.7512-62.4441-11.4683
53.31831.1916-0.22221.52131.24941.62780.4124-0.38920.20090.4671-0.21740.0707-0.725-0.1206-0.35850.7901-0.1050.06240.64690.22240.649724.7568-46.84931.0745
62.8181.12930.95552.10751.23443.25480.52520.466-0.92011.1394-0.0638-0.69810.1937-0.9721-0.4980.6721-0.12520.05480.5240.10491.325332.755-50.8012-12.5038
71.59120.1144-0.74060.7934-0.22261.3669-0.04080.1611-0.15110.3488-0.3749-0.02130.1433-0.20670.25060.3805-0.0381-0.01460.4147-0.03820.380238.5674-46.9436-33.3728
81.6696-0.4031-0.70731.4469-0.4581.0477-0.02210.6902-0.3733-0.57530.1836-0.0161-0.1560.0153-0.04670.61780.0057-0.12660.6019-0.07540.591315.5154-48.4167-40.3605
91.88930.1631.88081.54960.10032.0045-0.5752-0.2375-0.24810.1540.00430.496-0.037-0.69890.01180.46940.01810.06940.8304-0.03010.4527.0091-34.9403-19.3195
103.1033-1.02640.15230.25390.87892.4389-0.10350.48860.0663-0.3874-0.06760.0555-0.236-0.3885-0.09030.4340.0528-0.0210.41-0.02780.512532.0858-29.6776-25.4678
113.1552-0.83670.8081.5464-0.39881.50520.12430.2720.9201-0.0413-0.2198-0.2684-0.3216-0.1420.27390.5730.0857-0.03960.3841-0.04350.422837.8299-11.5091-19.9113
123.6146-0.03790.83252.1199-1.02212.104-0.38830.14590.5732-0.7386-0.14870.0575-0.5764-0.27070.25390.72390.0532-0.2480.51260.00820.694831.4466-12.8901-32.6296
134.0563-0.45541.10792.6614-0.53541.8323-0.4983-0.24441.0257-0.96131.0976-0.9865-0.2134-0.25090.21560.4894-0.032-0.03740.4643-0.10930.787128.9863-14.4206-28.2571
141.05220.0692-0.28211.8026-0.80350.1832-0.0374-0.21680.18940.02780.00420.1111-0.1194-0.07720.03020.42890.04820.00210.4397-0.02540.371136.8629-22.6721-11.5419
151.7770.31770.47251.0285-0.04861.4515-0.6485-1.8056-0.30480.260.198-0.03090.7220.01770.08370.68120.00750.10990.59620.04440.51930.8709-41.6043-4.2238
162.303-0.0929-1.0804-0.03480.73931.4636-0.1538-0.3645-0.01870.0530.01710.1140.2934-0.44080.09470.4493-0.01660.03840.27320.03380.552631.7078-41.3057-20.8858
172.36851.67040.74664.2411-1.60712.7159-0.0539-0.07950.5116-0.16410.31370.7792-0.1861-0.6843-0.24320.49220.1319-0.07980.7538-0.05040.655614.4691-17.1129-19.7454
182.48110.4925-0.55912.0867-0.5351.9315-0.10880.1068-0.2819-0.31220.08250.24340.1928-0.32540.00070.4547-0.0679-0.08590.52110.04210.576814.7936-47.1706-29.2357
192.38770.63150.34791.12660.48951.59130.0042-0.32590.0368-0.0081-0.03420.1590.0066-0.06090.06010.43390.0579-0.02150.39640.02210.385132.2701-33.5199-9.8037
203.91071.39640.41531.5107-0.78020.90770.099-1.49050.03141.09520.66950.279-0.0967-1.33940.64040.50940.47650.20910.9096-0.20740.753116.1541-29.3241-7.2389
210.91130.8374-0.53781.2631-0.29831.41230.1651-0.76710.453-0.6267-0.0127-0.4173-0.05850.2460.18610.47560.0003-0.03560.7087-0.12360.676460.9248-25.8608-3.4929
221.89130.2887-0.31493.6906-0.25271.230.1186-0.77770.7910.2306-0.47250.57180.05930.37890.22880.57310.0959-0.05510.85920.00660.490658.3172-31.77432.4488
236.3434-1.282-1.6212.58341.39290.9301-1.2672-1.8045-2.56691.52530.3713-0.63841.0242-0.62360.14691.12960.00530.0490.75390.12710.826261.658-46.87596.7284
241.02230.0204-0.62862.7425-1.5011.1465-0.504-0.34520.29650.81160.7292-0.37230.64580.15170.13581.0059-0.0628-0.10410.67960.14010.676472.2678-54.957-6.5358
251.30490.39780.19561.7208-0.2320.58020.52910.1749-0.5530.3509-0.0284-0.14330.6555-0.25650.04711.05020.0411-0.17050.51620.12720.772568.2365-67.7878-14.7203
262.70030.33041.89422.00320.12131.75-0.2343-1.35270.09391.66740.4783-0.1726-0.5150.1647-0.03320.7458-0.1024-0.10750.92420.09470.518360.0143-55.2019-12.5321
272.545-0.4366-0.19461.984-0.97513.020.2173-0.02380.30610.2462-0.1906-0.3757-0.04020.2791-0.11470.37490.02060.00330.3459-0.00650.483356.8709-29.8988-17.5749
281.1228-0.33530.27861.4365-1.01632.29570.3230.03720.1846-0.3374-0.1996-0.1303-0.84740.45640.2070.4066-0.1160.07820.5473-0.02870.718782.5104-28.1068-19.3905
291.3473-0.5986-0.67231.23860.13032.0103-0.19760.1252-0.26330.10550.2217-0.0792-0.10740.3023-0.11380.4630.02060.00010.5078-0.09640.48672.6349-47.3461-31.8995
305.44061.2905-0.35985.89354.15059.73050.6211.880.6988-1.5935-0.2057-0.015-1.66011.1413-0.19730.4519-0.02350.11610.6453-0.02860.827461.0172-28.5924-32.0243
311.9951-0.67630.38180.5694-0.32642.120.13370.0443-0.0337-0.24610.0110.0432-0.13140.1776-0.19910.39640.0434-0.06430.4296-0.10690.491256.4066-45.9141-46.878
323.2114-1.11461.61283.0814-1.66351.4274-0.05151.57131.85190.2839-0.66060.341-0.7052-0.57160.05060.8394-0.05950.01980.96220.05890.623564.2695-35.744-51.2187
331.1853-0.06641.2370.9851-0.23932.78760.14310.1093-0.20790.0532-0.02970.04960.17720.3470.17610.45860.1106-0.00170.4355-0.05840.455559.5631-53.8915-38.6902
340.9982-1.6558-0.13291.67610.28511.21920.0729-0.2054-0.0038-0.1381-0.1158-0.07720.17330.3522-0.07750.46130.0107-0.03440.5076-0.05680.390463.6096-45.0576-23.2645
353.28591.18480.81722.1742-1.02564.3869-0.04582.1293-0.6893-0.7558-0.1308-0.517-0.00450.95080.46120.63570.13770.03561.15770.09850.839684.0281-46.1928-45.2841
360.9361-0.11360.71861.8502-1.06123.30130.02030.2387-0.2009-0.37380.11640.08790.11960.92810.35210.53480.1796-0.00450.9739-0.07160.548377.3305-51.0882-46.0411
371.3804-0.4325-0.63023.227-0.00732.39760.1097-0.04720.1816-0.06110.24550.0925-0.3060.06150.09370.3784-0.0221-0.02210.5170.03220.514476.7818-36.1532-17.907
380.79750.5870.52091.8041-0.06251.75031.02480.7518-1.06780.4089-0.5473-1.1710.14310.44860.24150.5045-0.0551-0.08191.3013-0.18430.861190.0593-35.6473-13.2182
392.25091.13120.3580.86260.71942.36560.1869-0.2304-0.33750.18420.027-0.06940.30020.3567-0.03620.44070.1361-0.0290.34080.02470.531565.5283-51.1533-25.5923
402.2399-2.5484-0.96347.0978-4.76498.5887-0.43050.006-1.8569-0.5165-0.9871-1.0822-0.48961.4216-0.50540.38240.023-0.11750.7332-0.08261.049977.5597-59.724-31.9512
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 33:45)
2X-RAY DIFFRACTION2(chain A and resid 46:56)
3X-RAY DIFFRACTION3(chain A and resid 57:74)
4X-RAY DIFFRACTION4(chain A and resid 75:89)
5X-RAY DIFFRACTION5(chain A and resid 90:114)
6X-RAY DIFFRACTION6(chain A and resid 115:123)
7X-RAY DIFFRACTION7(chain A and resid 124:156)
8X-RAY DIFFRACTION8(chain A and resid 157:183)
9X-RAY DIFFRACTION9(chain A and resid 184:193)
10X-RAY DIFFRACTION10(chain A and resid 194:239)
11X-RAY DIFFRACTION11(chain A and resid 240:266)
12X-RAY DIFFRACTION12(chain A and resid 267:278)
13X-RAY DIFFRACTION13(chain A and resid 279:292)
14X-RAY DIFFRACTION14(chain A and resid 293:352)
15X-RAY DIFFRACTION15(chain A and resid 353:366)
16X-RAY DIFFRACTION16(chain A and resid 367:391)
17X-RAY DIFFRACTION17(chain A and resid 392:429)
18X-RAY DIFFRACTION18(chain A and resid 430:511)
19X-RAY DIFFRACTION19(chain A and resid 512:578)
20X-RAY DIFFRACTION20(chain A and resid 579:583)
21X-RAY DIFFRACTION21(chain B and resid 33:52)
22X-RAY DIFFRACTION22(chain B and resid 53:70)
23X-RAY DIFFRACTION23(chain B and resid 71:81)
24X-RAY DIFFRACTION24(chain B and resid 82:92)
25X-RAY DIFFRACTION25(chain B and resid 93:110)
26X-RAY DIFFRACTION26(chain B and resid 111:122)
27X-RAY DIFFRACTION27(chain B and resid 123:160)
28X-RAY DIFFRACTION28(chain B and resid 161:186)
29X-RAY DIFFRACTION29(chain B and resid 187:212)
30X-RAY DIFFRACTION30(chain B and resid 213:222)
31X-RAY DIFFRACTION31(chain B and resid 223:267)
32X-RAY DIFFRACTION32(chain B and resid 268:278)
33X-RAY DIFFRACTION33(chain B and resid 279:364)
34X-RAY DIFFRACTION34(chain B and resid 365:394)
35X-RAY DIFFRACTION35(chain B and resid 395:407)
36X-RAY DIFFRACTION36(chain B and resid 408:430)
37X-RAY DIFFRACTION37(chain B and resid 431:482)
38X-RAY DIFFRACTION38(chain B and resid 483:493)
39X-RAY DIFFRACTION39(chain B and resid 494:578)
40X-RAY DIFFRACTION40(chain B and resid 579:583)

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