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- PDB-6sma: Crystal structure of Human Neutrophil Elastase (HNE) in complex w... -

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Basic information

Entry
Database: PDB / ID: 6sma
TitleCrystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249
ComponentsNeutrophil elastase
KeywordsHYDROLASE / Serine Hydrolases / Human Neutrophil Elastase / Inhibitor / 3-Oxo-beta-Sultams / Sulfonylation
Function / homology
Function and homology information


leukocyte elastase / biosynthetic process of antibacterial peptides active against Gram-negative bacteria / neutrophil-mediated killing of fungus / negative regulation of chemotaxis / acute inflammatory response to antigenic stimulus / positive regulation of leukocyte tethering or rolling / response to yeast / leukocyte migration involved in inflammatory response / negative regulation of interleukin-8 production / negative regulation of chemokine production ...leukocyte elastase / biosynthetic process of antibacterial peptides active against Gram-negative bacteria / neutrophil-mediated killing of fungus / negative regulation of chemotaxis / acute inflammatory response to antigenic stimulus / positive regulation of leukocyte tethering or rolling / response to yeast / leukocyte migration involved in inflammatory response / negative regulation of interleukin-8 production / negative regulation of chemokine production / Antimicrobial peptides / cytokine binding / pyroptotic inflammatory response / Activation of Matrix Metalloproteinases / neutrophil-mediated killing of gram-negative bacterium / Collagen degradation / extracellular matrix disassembly / Pyroptosis / phagocytosis / response to UV / transcription repressor complex / phagocytic vesicle / Degradation of the extracellular matrix / secretory granule / Regulation of Complement cascade / positive regulation of interleukin-8 production / positive regulation of smooth muscle cell proliferation / positive regulation of MAP kinase activity / protein catabolic process / negative regulation of inflammatory response / intracellular calcium ion homeostasis / specific granule lumen / transcription corepressor activity / azurophil granule lumen / positive regulation of immune response / peptidase activity / heparin binding / collagen-containing extracellular matrix / endopeptidase activity / protease binding / response to lipopolysaccharide / defense response to bacterium / serine-type endopeptidase activity / Neutrophil degranulation / negative regulation of transcription by RNA polymerase II / cell surface / proteolysis / extracellular space / extracellular exosome / extracellular region / cytoplasm / cytosol
Similarity search - Function
Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Peptidase S1A, chymotrypsin family / Serine proteases, trypsin family, histidine active site. / Serine proteases, trypsin domain profile. / Serine proteases, trypsin family, serine active site. / Trypsin-like serine protease / Serine proteases, trypsin domain / Trypsin / Trypsin-like serine proteases ...Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Peptidase S1A, chymotrypsin family / Serine proteases, trypsin family, histidine active site. / Serine proteases, trypsin domain profile. / Serine proteases, trypsin family, serine active site. / Trypsin-like serine protease / Serine proteases, trypsin domain / Trypsin / Trypsin-like serine proteases / Thrombin, subunit H / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
BROMIDE ION / Chem-LKK / Neutrophil elastase
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.59 Å
AuthorsBrito, J.A. / Almeida, V.T. / Carvalho, L.M. / Moreira, R. / Archer, M.
Funding support Portugal, 5items
OrganizationGrant numberCountry
Fundacao para a Ciencia e a TecnologiaSAICTPAC/0019/2015 Portugal
Fundacao para a Ciencia e a TecnologiaPTDC/BBB-BEP/2463/2014 Portugal
Fundacao para a Ciencia e a TecnologiaPEst-OE/SAU/UI4013/2014 Portugal
Fundacao para a Ciencia e a TecnologiaSFRH/BD/100400/2014 Portugal
Fundacao para a Ciencia e a TecnologiaIF/00472/2014 Portugal
CitationJournal: Acs Chem.Biol. / Year: 2020
Title: 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling.
Authors: Carvalho, L.A.R. / Almeida, V.T. / Brito, J.A. / Lum, K.M. / Oliveira, T.F. / Guedes, R.C. / Goncalves, L.M. / Lucas, S.D. / Cravatt, B.F. / Archer, M. / Moreira, R.
History
DepositionAug 21, 2019Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 8, 2020Provider: repository / Type: Initial release
Revision 1.1Apr 29, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / 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_special_symmetry / pdbx_validate_close_contact / 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.name / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_special_symmetry.label_asym_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_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
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Jan 24, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Neutrophil elastase
B: Neutrophil elastase
C: Neutrophil elastase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)74,14617
Polymers69,9573
Non-polymers4,18914
Water1,982110
1
A: Neutrophil elastase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,6205
Polymers23,3191
Non-polymers1,3014
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Neutrophil elastase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,3374
Polymers23,3191
Non-polymers1,0183
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Neutrophil elastase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,1898
Polymers23,3191
Non-polymers1,8707
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)116.669, 105.913, 79.474
Angle α, β, γ (deg.)90.000, 121.072, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Components on special symmetry positions
IDModelComponents
11C-433-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain 'A' and (resid 16 through 145 or resid 151...A16 - 36
121(chain 'A' and (resid 16 through 145 or resid 151...A38 - 92
131(chain 'A' and (resid 16 through 145 or resid 151...A94 - 95
141(chain 'A' and (resid 16 through 145 or resid 151...A98 - 144
151(chain 'A' and (resid 16 through 145 or resid 151...A151 - 160
161(chain 'A' and (resid 16 through 145 or resid 151...A162 - 168
171(chain 'A' and (resid 16 through 145 or resid 151...A177 - 201
181(chain 'A' and (resid 16 through 145 or resid 151...A204 - 205
191(chain 'A' and (resid 16 through 145 or resid 151...A208 - 243
1101(chain 'A' and (resid 16 through 145 or resid 151...A301 - 303
1111(chain 'A' and (resid 16 through 145 or resid 151...A401
2121(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B16 - 36
2131(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B38 - 92
2141(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B94 - 95
2151(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B98 - 144
2161(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B151 - 160
2171(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B162 - 168
2181(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B177 - 201
2191(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B204 - 205
2201(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B208 - 243
2211(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B301 - 303
2221(chain 'B' and (resid 16 through 243 or resid 301 through 303 or resid 402))B402
3231(chain 'C' and (resid 16 through 145 or resid 151...C16 - 36
3241(chain 'C' and (resid 16 through 145 or resid 151...C38 - 92
3251(chain 'C' and (resid 16 through 145 or resid 151...C94 - 95
3261(chain 'C' and (resid 16 through 145 or resid 151...C98 - 144
3271(chain 'C' and (resid 16 through 145 or resid 151...C151 - 160
3281(chain 'C' and (resid 16 through 145 or resid 151...C162 - 168
3291(chain 'C' and (resid 16 through 145 or resid 151...C177 - 201
3301(chain 'C' and (resid 16 through 145 or resid 151...C204 - 205
3311(chain 'C' and (resid 16 through 145 or resid 151...C208 - 243
3321(chain 'C' and (resid 16 through 145 or resid 151...C301 - 303
3331(chain 'C' and (resid 16 through 145 or resid 151...C401

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Components

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Protein , 1 types, 3 molecules ABC

#1: Protein Neutrophil elastase / Bone marrow serine protease / Elastase-2 / Human leukocyte elastase / HLE / Medullasin / PMN elastase


Mass: 23318.982 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELANE, ELA2 / Production host: Homo sapiens (human) / References: UniProt: P08246, leukocyte elastase

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Sugars , 2 types, 6 molecules

#2: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#3: Polysaccharide alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-6DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2/a6-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE

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Non-polymers , 4 types, 118 molecules

#4: Chemical
ChemComp-BR / BROMIDE ION


Mass: 79.904 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Br
#5: Chemical ChemComp-LKK / 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid


Mass: 445.331 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C16H21BrN4O4S / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 110 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.4 Å3/Da / Density % sol: 48 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.2
Details: 24% PEG Smear Broad 0.1 M Tris-HCl pH 7.2 0.1 M KSCN 0.1M NaBr

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 1.649 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jan 27, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.649 Å / Relative weight: 1
ReflectionResolution: 2.59→62.83 Å / Num. obs: 24564 / % possible obs: 95.1 % / Redundancy: 3.5 % / Biso Wilson estimate: 36.18 Å2 / CC1/2: 0.97 / Net I/σ(I): 6.6
Reflection shellResolution: 2.59→2.63 Å / Num. unique obs: 1254 / CC1/2: 0.37

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
XDSdata reduction
Aimlessdata scaling
PHASERphasing
Cootmodel building
BUSTER-TNTrefinement
PHENIX1.14_3260refinement
PDB_EXTRACTdata extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4YM9

4ym9


Resolution: 2.59→62.83 Å / SU ML: 0.3656 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 26.0228
RfactorNum. reflection% reflection
Rfree0.2579 1229 5.03 %
Rwork0.2152 --
obs0.2173 24450 94.64 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 41.02 Å2
Refinement stepCycle: LAST / Resolution: 2.59→62.83 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4874 0 252 110 5236
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00225221
X-RAY DIFFRACTIONf_angle_d0.52727105
X-RAY DIFFRACTIONf_chiral_restr0.0452845
X-RAY DIFFRACTIONf_plane_restr0.0022909
X-RAY DIFFRACTIONf_dihedral_angle_d9.59263109
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.59-2.690.32131320.29682583X-RAY DIFFRACTION94.93
2.69-2.820.35831480.29282597X-RAY DIFFRACTION95.84
2.82-2.960.31031730.2842553X-RAY DIFFRACTION96.53
2.96-3.150.29821270.25662654X-RAY DIFFRACTION96
3.15-3.390.31621280.24342580X-RAY DIFFRACTION95.02
3.39-3.730.2311580.20312547X-RAY DIFFRACTION95.05
3.73-4.280.20421270.17772575X-RAY DIFFRACTION94.11
4.28-5.390.18731090.15692596X-RAY DIFFRACTION93.86
5.39-62.80.25641270.20412536X-RAY DIFFRACTION90.64
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)
14.75821085025-1.00415538972-0.416239385013.83105065215-1.244448599960.784634452642-0.1300007722690.2129793964560.1758164734760.151744466171-0.2387597957740.984486446261-0.153298267683-0.2544924952830.1686785128090.396050039286-0.04577065223670.01576548165150.42044973368-0.0952757050670.739410077406-44.3198206608-20.020688515512.4650296271
20.501887287656-0.02672182925630.3213699172451.43792103911-0.3111458552811.313998066670.2071198788260.385556362623-0.162029749193-0.0976399938235-0.2461657201160.3009823792740.0281798442187-0.1591396504780.07565761797550.3790840622850.0180427382667-0.01188365630210.430805684-0.05382452712980.461628667815-32.3031478538-19.9620165935.84491830108
35.22157606116-0.929602856993-0.3066268987130.616645433082-0.5763941585290.8819776791980.208022753621-1.103489495050.1142781910760.309018144440.0375432901074-0.08267891667-0.1745765185010.0871929670645-0.04598193663920.421402333960.04847977116910.01813454434430.4468845317040.03201711101510.29128759918313.6758020704-45.404141867425.7558501993
43.63444314145-0.5210307408750.05623929215772.5278220249-0.1248734149913.46106463278-0.0177473072432-0.100075098752-0.3791919648940.1058193117820.1097906360610.08365820069450.20440894532-0.266820327599-0.1062138097780.3516972792570.006304656224280.003420417529340.3102287259650.004646555000320.3197790584830.420597120012-47.148034102215.5069457712
51.934975009120.558941115725-0.8526990069820.660362203191-0.4166546979542.88662547545-0.0640768379528-0.0057458290730.1133525653930.1142911740580.158665027350.0910476025612-0.302102967907-0.220087828813-0.07409628787940.3524106157580.0653223970377-0.009229805185910.2645151743430.01744443897890.2844954859733.70870122518-38.943551207810.9456889774
62.31028409132-1.11634409048-0.3885459946371.48442225469-0.175455587811.149824268320.2258123022650.06452935081350.40693071864-0.392320895451-0.0857079631605-0.575544144849-0.2043178653020.508610907026-0.1084784166080.381054991481-0.05042816683920.03993171377950.356181711066-0.03690683907430.44028510477519.3470624732-33.237007002113.7690128792
73.392583147-2.63086234703-1.941758789712.033035313691.482438281821.12269367909-0.0875837924971-0.327744641682-0.8897175030640.205705663916-0.02434910432140.2853337191150.05874129717090.01332534854560.04443168950740.412080530903-0.0427660176631-0.03328656753690.3394254451810.01690203556640.5317816145515.5078128786-56.560568759319.4309745648
81.35515238703-0.1266542054940.6082347192662.35482700313-1.318901477572.95540187237-0.1022062148350.12403083591-0.0302167958021-0.02290289666750.0433534973445-0.2586265645560.05336036040860.2513681934860.05751484653620.291694805874-0.008469154808870.008819246599150.331439116507-0.02130967718720.29257249073517.7073133565-40.498269063210.4932923219
93.57055847567-0.5470113868821.410965914152.862406739170.12919262922.9845674938-0.142520628644-0.3717128735610.3328326967430.08295055330840.05416923169610.217907343076-0.2450968515110.09332483500410.1578833030040.471618821045-0.02761491141810.0207938130740.3555737454430.02081872328510.350042114168-4.88639651509-1.5256809690825.3751326469
103.46662326891.44355768580.8237653199533.02654173139-0.7127763120153.3080250806-0.274279378361-0.1901491094090.2491894480430.2564800695470.03157401632140.324301748217-0.222700019796-0.09762296872690.1926023609070.3638488050740.05300104874720.01765475529380.339039740374-0.01160240795110.41069067709-13.9896519865-2.0391774764521.4239697129
111.085178719250.3772210413610.2937836800711.671375194030.5961267125911.44596255378-0.08961093690240.2140226189640.0125307510214-0.2135433955230.0760412732333-0.167785066233-0.1459291663590.0292895112692-0.03937667265120.2934052558170.0167560785401-0.007068895576060.3731400628190.0160924011750.354553756085-9.35489037618-8.8303014684715.6916247393
121.254463958630.6854178577111.356278548790.5129521959380.7440187189371.441836889460.1111913272280.236226784734-0.3846422120050.118316023710.175727398381-0.4119686144450.2678256146121.00736447882-0.2898994898680.420424004080.01158569845150.01924927661650.526676066497-0.04825227573230.5125480009226.79760535104-13.493327341917.0526700321
131.91534177871-0.5579989590710.5381178851191.83965333578-0.4523822370991.094496913610.0139349732876-0.540828635575-0.06586143957620.2759358967860.166154720549-0.520363084342-0.03481777658150.180869273284-0.1067643737110.402328529201-0.0461046651736-0.04688973675910.522478380942-0.04246447872060.4059340488951.97398058987-12.290592455629.337226168
141.900951085220.1880627804910.07088115072562.3537530519-0.3892177536323.188076608560.03212109703710.000344708162944-0.3430910542070.364785666908-0.0404783556642-0.3604259978680.02507756571360.219022097662-0.04322690976510.409351873177-0.0306369585687-0.0280431820270.354278333217-0.0293305296830.4630553142282.17556167282-13.973241199427.881733281
153.494458926530.539638719450.7276825752571.859235111142.009917215634.7574315960.3589775605310.763713820342-0.251636445945-0.260749948273-0.02615704789180.05029842915060.1123259826520.1132767914390.01174175540830.254943823353-0.01451511497310.003886324734220.409204200982-0.09295788155540.415270260498-4.94940965709-14.030831825611.0759592123
167.1935215114-2.664186276140.9849165930561.836609444431.914339018616.293154447270.4008167965570.034438443195-0.7499568415270.706537169836-0.05947874416870.9806088419190.758967671601-0.535324111799-0.2644403985130.386789767086-0.05759176971520.07675282219860.304724734105-0.03379862586090.710370069899-42.0631568636-33.715720648411.7293620469
174.00599711534-0.6722307978180.4496969220353.281303618830.5805890879822.217860883790.015618771536-0.419827266409-0.3439962749380.448208106253-0.2740255409060.4414219721170.197614460232-0.172699539320.2224565947910.4537356432890.01449598139340.05458166737060.342390402197-0.006615390268160.432422673877-29.0632032154-29.863253597919.8108307263
181.541162787210.332063035622-0.5358633304511.81104073139-1.107345128021.388376929-0.05624382154530.000568690428707-0.329082827051-0.3008017967360.056494788372-0.281518852940.2102596812290.18888537224-0.01973199520970.3213271788840.003740851925430.001061250254450.290846841085-0.04335362086090.409253234126-23.4618775938-26.610892473312.4846793069
198.96480425841-1.601979319-0.4964779065210.610300274954-0.5342915900771.45901573703-0.374437711829-0.5883941500950.4252305323550.01079185826810.129613048820.416210786898-1.02353946137-0.4840812505230.2587571534470.600532623860.125148276925-0.09032622637810.561589677666-0.03131955599740.412538589516-33.8998299356-20.0064181583-4.60402528281
202.24962220005-2.002720573091.22106150153.29392224672-3.486130193585.635905687160.502228267365-0.310224845267-0.07703031364460.03305531979220.2423309559481.139017078530.328997294173-0.216022781837-0.6949783316740.303199272252-0.03326397729440.0500766909460.392645265648-0.1180905641240.652206361819-41.8221499724-27.657499205914.9469431411
211.30091049266-1.467116749130.6709310523423.82548627514-0.1770683695022.222032275810.4603818081570.245932055110.13261944212-0.384181546552-0.3658167174020.5204980342770.1574048100630.285665919674-0.07272626313720.378759184261-0.00614866082228-0.06360629407690.475313052321-0.1006425710690.510241056476-40.4060350145-16.72993546153.88679177415
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'B' and (resid 185 through 197 )
2X-RAY DIFFRACTION2chain 'B' and (resid 198 through 243 )
3X-RAY DIFFRACTION3chain 'C' and (resid 16 through 29 )
4X-RAY DIFFRACTION4chain 'C' and (resid 30 through 89 )
5X-RAY DIFFRACTION5chain 'C' and (resid 90 through 123 )
6X-RAY DIFFRACTION6chain 'C' and (resid 124 through 140 )
7X-RAY DIFFRACTION7chain 'C' and (resid 141 through 155 )
8X-RAY DIFFRACTION8chain 'C' and (resid 156 through 243 )
9X-RAY DIFFRACTION9chain 'A' and (resid 16 through 48 )
10X-RAY DIFFRACTION10chain 'A' and (resid 49 through 89 )
11X-RAY DIFFRACTION11chain 'A' and (resid 90 through 123 )
12X-RAY DIFFRACTION12chain 'A' and (resid 124 through 140 )
13X-RAY DIFFRACTION13chain 'A' and (resid 141 through 184 )
14X-RAY DIFFRACTION14chain 'A' and (resid 185 through 225 )
15X-RAY DIFFRACTION15chain 'A' and (resid 226 through 243 )
16X-RAY DIFFRACTION16chain 'B' and (resid 16 through 29 )
17X-RAY DIFFRACTION17chain 'B' and (resid 30 through 80 )
18X-RAY DIFFRACTION18chain 'B' and (resid 81 through 123 )
19X-RAY DIFFRACTION19chain 'B' and (resid 124 through 134 )
20X-RAY DIFFRACTION20chain 'B' and (resid 135 through 155 )
21X-RAY DIFFRACTION21chain 'B' and (resid 156 through 184 )

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