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- PDB-8d7i: Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by... -

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Basic information

Entry
Database: PDB / ID: 8d7i
TitleBifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap1 from S. aureus
Components
  • Cathepsin G, C-terminal truncated form
  • Extracellular Adherence Protein
  • Neutrophil elastase
KeywordsHYDROLASE/INHIBITOR / PROTEIN BINDING / Protease Inhibitor / Immune Evasion / Neutrophil / S. aureus / HYDROLASE-INHIBITOR / PROTEIN BINDING complex
Function / homology
Function and homology information


cathepsin G / biofilm matrix disassembly / neutrophil-mediated killing of gram-positive bacterium / leukocyte elastase / biosynthetic process of antibacterial peptides active against Gram-negative bacteria / Expression of NOTCH2NL genes / acute inflammatory response to antigenic stimulus / neutrophil-mediated killing of fungus / negative regulation of chemotaxis / positive regulation of leukocyte tethering or rolling ...cathepsin G / biofilm matrix disassembly / neutrophil-mediated killing of gram-positive bacterium / leukocyte elastase / biosynthetic process of antibacterial peptides active against Gram-negative bacteria / Expression of NOTCH2NL genes / acute inflammatory response to antigenic stimulus / neutrophil-mediated killing of fungus / negative regulation of chemotaxis / positive regulation of leukocyte tethering or rolling / purinergic nucleotide receptor signaling pathway / caspase binding / response to yeast / negative regulation of T cell activation / leukocyte migration involved in inflammatory response / negative regulation of interleukin-8 production / negative regulation of chemokine production / neutrophil activation / Suppression of apoptosis / Interleukin-1 processing / positive regulation of platelet aggregation / Antimicrobial peptides / pyroptotic inflammatory response / neutrophil-mediated killing of gram-negative bacterium / Activation of Matrix Metalloproteinases / cytokine binding / positive regulation of MAP kinase activity / monocyte chemotaxis / Collagen degradation / extracellular matrix disassembly / Pyroptosis / phagocytosis / defense response to fungus / Purinergic signaling in leishmaniasis infection / response to UV / Metabolism of Angiotensinogen to Angiotensins / angiotensin maturation / phagocytic vesicle / Degradation of the extracellular matrix / transcription repressor complex / serine-type peptidase activity / positive regulation of smooth muscle cell proliferation / secretory granule / Regulation of Complement cascade / protein maturation / positive regulation of interleukin-8 production / protein catabolic process / positive regulation of immune response / protein processing / platelet activation / negative regulation of inflammatory response / specific granule lumen / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / cytokine-mediated signaling pathway / intracellular calcium ion homeostasis / cytoplasmic stress granule / azurophil granule lumen / antibacterial humoral response / transcription corepressor activity / peptidase activity / heparin binding / : / cellular response to lipopolysaccharide / protease binding / response to lipopolysaccharide / endopeptidase activity / defense response to Gram-negative bacterium / protein phosphorylation / lysosome / defense response to Gram-positive bacterium / defense response to bacterium / immune response / receptor ligand activity / serine-type endopeptidase activity / intracellular membrane-bounded organelle / Neutrophil degranulation / cell surface / negative regulation of transcription by RNA polymerase II / Golgi apparatus / proteolysis / extracellular space / extracellular exosome / extracellular region / nucleus / membrane / plasma membrane / cytoplasm / cytosol
Similarity search - Function
MAP domain / MAP domain / MAP repeat profile. / Ubiquitin-like (UB roll) - #120 / : / Ubiquitin-like (UB roll) / Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Serine proteases, trypsin family, histidine active site. / Peptidase S1A, chymotrypsin family ...MAP domain / MAP domain / MAP repeat profile. / Ubiquitin-like (UB roll) - #120 / : / Ubiquitin-like (UB roll) / Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Serine proteases, trypsin family, histidine active site. / Peptidase S1A, chymotrypsin family / Serine proteases, trypsin family, serine active site. / Serine proteases, trypsin domain profile. / Trypsin-like serine protease / Serine proteases, trypsin domain / Trypsin / Roll / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / Alpha Beta
Similarity search - Domain/homology
Neutrophil elastase / Cathepsin G / Protein map
Similarity search - Component
Biological speciesStaphylococcus aureus subsp. aureus (bacteria)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.63 Å
AuthorsGido, C.D. / Herdendorf, T.J. / Geisbrecht, B.V.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R35GM14852 United States
CitationJournal: J.Biol.Chem. / Year: 2024
Title: S. aureus Eap is a polyvalent inhibitor of neutrophil serine proteases.
Authors: Mishra, N. / Gido, C.D. / Herdendorf, T.J. / Hammel, M. / Hura, G.L. / Fu, Z.Q. / Geisbrecht, B.V.
History
DepositionJun 7, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 14, 2023Provider: repository / Type: Initial release
Revision 1.1Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature
Revision 1.3Oct 23, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Neutrophil elastase
B: Extracellular Adherence Protein
C: Cathepsin G, C-terminal truncated form
D: Neutrophil elastase
E: Extracellular Adherence Protein
F: Cathepsin G, C-terminal truncated form
G: Neutrophil elastase
H: Extracellular Adherence Protein
I: Cathepsin G, C-terminal truncated form
J: Neutrophil elastase
K: Extracellular Adherence Protein
L: Cathepsin G, C-terminal truncated form
M: Neutrophil elastase
N: Extracellular Adherence Protein
O: Cathepsin G, C-terminal truncated form
P: Neutrophil elastase
Q: Extracellular Adherence Protein
R: Cathepsin G, C-terminal truncated form


Theoretical massNumber of molelcules
Total (without water)359,41018
Polymers359,41018
Non-polymers00
Water00
1
A: Neutrophil elastase
B: Extracellular Adherence Protein
C: Cathepsin G, C-terminal truncated form


Theoretical massNumber of molelcules
Total (without water)59,9023
Polymers59,9023
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4040 Å2
ΔGint-13 kcal/mol
Surface area22980 Å2
MethodPISA
2
D: Neutrophil elastase
E: Extracellular Adherence Protein
F: Cathepsin G, C-terminal truncated form


Theoretical massNumber of molelcules
Total (without water)59,9023
Polymers59,9023
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4100 Å2
ΔGint-15 kcal/mol
Surface area23280 Å2
MethodPISA
3
G: Neutrophil elastase
H: Extracellular Adherence Protein
I: Cathepsin G, C-terminal truncated form


Theoretical massNumber of molelcules
Total (without water)59,9023
Polymers59,9023
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3850 Å2
ΔGint-13 kcal/mol
Surface area23270 Å2
MethodPISA
4
J: Neutrophil elastase
K: Extracellular Adherence Protein
L: Cathepsin G, C-terminal truncated form


Theoretical massNumber of molelcules
Total (without water)59,9023
Polymers59,9023
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4070 Å2
ΔGint-13 kcal/mol
Surface area23520 Å2
MethodPISA
5
M: Neutrophil elastase
N: Extracellular Adherence Protein
O: Cathepsin G, C-terminal truncated form


Theoretical massNumber of molelcules
Total (without water)59,9023
Polymers59,9023
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4150 Å2
ΔGint-12 kcal/mol
Surface area23270 Å2
MethodPISA
6
P: Neutrophil elastase
Q: Extracellular Adherence Protein
R: Cathepsin G, C-terminal truncated form


Theoretical massNumber of molelcules
Total (without water)59,9023
Polymers59,9023
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4080 Å2
ΔGint-11 kcal/mol
Surface area23250 Å2
MethodPISA
Unit cell
Length a, b, c (Å)102.230, 152.270, 296.380
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121

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Components

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


Mass: 23318.982 Da / Num. of mol.: 6 / Fragment: UNP residues 30-247 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / Cell: Neutrophil / Plasmid details: Purified from human sputum / References: UniProt: P08246, leukocyte elastase
#2: Protein
Extracellular Adherence Protein / Protein map


Mass: 11185.606 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus subsp. aureus (bacteria)
Strain: Mu50 / ATCC 700699 / Gene: map, SAV1938 / Plasmid: pT7HMT / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q99QS1
#3: Protein
Cathepsin G, C-terminal truncated form


Mass: 25397.131 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / Cell: Neutrophil / Plasmid details: Purified from human sputum / References: UniProt: P08311
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: 3.2 Å3/Da / Density % sol: 61.57 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.9
Details: 0.1M BisTris, 0.2M sodium/potassium tartrate, 14% PEG-8000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 27, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.63→96.64 Å / Num. obs: 53125 / % possible obs: 99.9 % / Redundancy: 2 % / Biso Wilson estimate: 84.48 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.04 / Rpim(I) all: 0.04 / Net I/σ(I): 5.1
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rpim(I) all% possible all
3.63-3.7620.1565.152260.9490.156100
3.76-3.9120.13652740.9690.13100
3.91-4.090.0967.752180.9810.09699.9
4.09-4.320.07310.252200.9870.07399.7
4.3-4.5720.0513.952800.9440.05100
4.57-4.9320.04116.252900.9950.041100
4.93-5.4220.03717.253020.9970.037100
5.42-6.210.03817.653250.9950.038100
6.21-7.8220.02822.353950.9980.02899.9
7.82-84.920.01238.955950.9990.01299.7

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIXv1.9.2refinement
XDSdata reduction
Aimless0.7.3data scaling
PHASERphasing
PDB_EXTRACT3.27data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1HNE, 1AU8, 8D4O

1hne

1au8

8d4o


Resolution: 3.63→96.64 Å / SU ML: 0.35 / Cross valid method: THROUGHOUT / σ(F): 1.51 / Phase error: 20.16 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.217 1998 3.9 %
Rwork0.1865 49220 -
obs0.1876 51218 96.33 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 191.27 Å2 / Biso mean: 95.7246 Å2 / Biso min: 47.93 Å2
Refinement stepCycle: final / Resolution: 3.63→96.64 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25188 0 0 0 25188
Num. residues----3240
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.63-3.720.27181310.23573243337491
3.72-3.820.25461360.2253330346692
3.82-3.930.23211360.21753336347293
3.93-4.060.24881360.21543377351394
4.06-4.210.24841410.20873436357795
4.21-4.370.19691400.17883475361597
4.37-4.570.19381440.16023539368397
4.57-4.810.18931450.16413566371198
4.81-5.120.18231450.17213575372098
5.12-5.510.21561440.18143554369898
5.51-6.070.24851470.19823620376798
6.07-6.940.24531480.19713636378499
6.94-8.750.21541500.17513686383699
8.75-96.640.19171550.173847400299
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)
11.66150.3573-3.53462.9633-0.50259.38680.1345-0.2599-0.68770.1269-0.8264-0.01060.27211.73420.62140.58050.03570.1541.0167-0.14730.798762.7316-16.6826-34.8427
23.4832-0.25281.14172.19071.37784.3659-0.0993-0.1759-0.13520.54190.4016-0.11890.7765-0.0693-0.31450.81150.07160.06560.61730.02250.657247.398-20.7178-33.4176
31.5976-0.01151.69331.2693-1.43533.23660.0996-0.16760.05670.01410.18150.10980.3355-0.2187-0.27690.7089-0.01550.07230.8794-0.04620.621343.5762-12.2058-30.7717
44.9951-1.5846-1.77364.49220.07253.7941-0.4247-0.13211.10650.43180.897-1.0927-0.51960.9276-0.45530.6771-0.0326-0.07280.903-0.12120.789756.95290.1946-36.9421
54.21620.52192.0192.1475-2.53323.9380.49280.53590.129-0.9086-0.5105-0.6980.75660.64530.03090.7320.15060.19580.7669-0.14260.638856.9629-10.0975-45.2044
65.45390.34920.01062.13120.66473.5510.48090.61430.3122-0.16030.5414-0.6050.07071.4579-0.74860.4660.01770.03760.7883-0.20810.777858.1879-11.525-47.2829
71.27031.2076-0.29032.4239-0.91133.23210.33640.15070.27750.1859-0.12370.0695-0.4643-0.1111-0.25850.63830.05150.04570.7328-0.02880.728850.2632-4.4748-38.8831
84.1319-3.25894.22453.7584-1.97756.37060.1327-0.4316-0.2467-0.45890.30190.03430.4022-0.6086-0.37960.6466-0.06210.05460.75030.02410.812832.2868-25.0489-63.2088
96.44670.63781.23677.1861-1.77628.2906-0.075-0.1672-1.33860.43111.2746-0.66920.7823-0.6037-1.10250.6864-0.0566-0.01120.8386-0.13750.734541.1037-30.771-54.0087
101.64740.58132.65572.9496-1.27769.71040.36930.06940.0722-0.2744-0.1509-0.35670.04912.0008-0.30890.46170.01560.18980.67120.00480.71342.547-21.0297-61.3019
113.34250.9172-1.2651.9283-1.27185.67290.05210.3240.44410.27380.3809-0.0889-0.1128-0.5958-0.32610.54540.07160.01960.60030.01560.71337.0658-13.8041-59.2706
123.37030.66181.17381.15161.28521.5152-0.1024-0.0409-0.1597-0.60310.3389-0.75180.940.6319-0.26170.61960.13790.0820.5030.01880.636445.0467-11.0304-54.3859
134.6021.9789-0.83342.03870.31973.73180.0241-0.49-0.44420.34850.14160.2812-0.2944-1.371-0.08530.67730.08470.08530.6538-0.09760.620236.3471-21.2306-53.9134
140.54761.46980.04354.17171.261.73470.4427-0.2354-0.37380.0086-0.06620.30251.4027-0.8749-0.40811.4344-0.2334-0.26030.99390.21560.943414.0741-40.0591-67.6836
159.85980.87791.68396.15420.33929.0943-0.11140.516-0.9879-0.2841-0.04810.20110.31770.46220.42440.930.0917-0.0160.7587-0.10280.711834.0499-35.8023-66.8305
162.7401-0.75770.29064.1345-1.43473.60680.2657-0.0399-1.09460.30640.1321-0.17451.25780.1447-0.40011.05980.0801-0.24880.6825-0.05030.934728.3901-39.9592-75.9591
172.0319-0.1523-1.22653.64291.84448.63280.61310.41950.6665-0.43-0.03550.65520.1783-2.2911-0.60010.7726-0.0334-0.13691.12750.34771.07611.691-29.7381-82.1407
183.56270.6561.54942.75272.16595.0320.266-0.39820.19380.19360.0650.45960.084-0.9-0.28460.67940.06180.05470.7980.06030.77917.188-24.3637-70.555
194.6589-0.38370.77710.9075-0.74452.8430.4649-0.9833-0.2177-0.0161-0.38750.35490.03720.1265-0.0270.7617-0.0433-0.04350.91550.13360.655415.4492-23.9296-69.2298
202.6698-0.1648-1.02242.47040.48885.4623-0.04980.4196-0.0745-0.2180.05360.46770.404-0.525-0.05290.690.0099-0.12440.70790.0150.820.7955-29.596-80.1186
210.32050.7116-0.8271.9095-3.48118.60430.1388-0.2270.10130.0338-0.29330.1397-0.88211.25030.23370.73410.12560.09790.9638-0.28780.685967.2883-3.2937-89.6819
224.12891.4105-0.07181.16730.1613.53590.0420.66090.3379-0.02420.15170.302-0.0523-0.3445-0.15020.604-0.180.03880.8958-0.04170.6451.80495.2582-90.433
233.6999-0.0920.67886.24560.52565.1913-0.17460.56010.3718-0.6117-0.0389-0.47-0.83480.96450.11561.0451-0.22990.12570.8918-0.04860.648461.637810.115-93.9833
241.96610.2586-0.47332.9346-1.94611.9910.08470.19390.12010.14410.26860.1763-0.5807-0.1641-0.34610.6943-0.04580.05410.8909-0.14790.598748.57921.4758-94.6751
254.352.084-0.9325.2112-2.17161.79950.10630.0380.04630.70090.1249-0.41410.4650.4563-0.20970.70830.05580.05240.8358-0.1230.613659.1315-6.7405-84.1612
260.4011-0.404-1.1644.6449-1.32684.82420.4351-0.3439-0.38860.2098-0.49610.44950.13020.29260.11530.73540.0441-0.0270.7245-0.08090.698354.502-13.3577-80.1601
270.6120.5039-1.09072.0955-0.43964.6002-0.0762-0.20990.0322-0.03830.1329-0.17910.1753-0.1957-0.02830.52270.02940.08450.7566-0.10950.775653.0232-7.8926-84.1925
280.5347-0.50130.98010.8784-0.4392.70470.70320.1921-0.1764-0.47250.2728-0.49-1.1530.7369-1.06991.5254-0.15870.56450.6363-0.0591.120747.150719.1666-66.8829
293.71441.78070.80253.1046-2.29423.4379-0.4268-0.23651.4489-0.1644-0.27641.2489-1.8726-0.9847-0.0211.7571-0.32460.55180.9459-0.24860.876536.71217.6314-58.0078
302.7759-0.04571.23087.96631.23313.2016-0.1386-0.15820.9258-0.59870.9756-1.2565-0.71681.4636-0.93580.9071-0.23290.26970.814-0.13730.861653.882216.9635-72.315
313.4981-0.0071-0.7114.17841.5748.6352-0.2874-0.6833-0.21650.03640.08260.01-0.85410.87390.22760.75950.0190.03810.6881-0.02940.684249.28789.6122-62.1358
325.38933.33223.21452.0099-2.69554.21950.81450.525-0.56151.0841-0.7842-0.09350.35330.0553-0.15630.61950.05520.11780.5291-0.07850.614345.8811.8191-55.1268
333.16011.2771-1.14896.4611-6.46192.07890.3215-0.19650.5016-0.0257-0.01911.2321-0.4710.0496-0.27660.86430.14070.07520.5314-0.06180.583640.09995.6755-66.7591
342.5279-1.172-2.19332.8517-0.12332.8443-0.00270.54340.09170.04570.3948-0.244-0.4696-0.1604-0.34320.6021-0.09080.01130.5295-0.02830.639245.72775.6758-74.4636
353.9637-0.6477-0.75783.3276-0.65534.82720.0340.77520.3378-0.21780.55610.1535-1.1464-0.6826-0.50781.0415-0.02490.02590.8423-0.06090.519542.986313.2513-69.7856
362.73420.19580.14963.23280.72741.77721.08730.70731.1213-1.6951-0.71530.1577-0.0133-0.3672-0.51752.89870.27110.43520.97990.11521.122532.663639.5802-58.8913
371.8170.2711-0.63390.47260.41692.36460.2842-0.43711.32710.86740.135-0.0984-1.00940.3953-0.42241.5339-0.13540.39670.8065-0.25641.113345.870630.8646-52.2374
382.7507-0.525-0.84971.9596-0.32721.42530.2345-0.02980.919-0.25610.538-0.6998-1.49760.5691-0.67191.7043-0.27650.51030.8857-0.24061.055745.348732.9358-50.4629
392.42631.043-0.25933.06660.48433.53230.14940.12840.3793-0.28280.16610.2066-0.9229-0.2907-0.35171.25620.19360.24170.75580.02970.746329.285926.2364-51.4393
401.4307-0.9576-0.11562.1593-1.12881.5968-0.0249-0.0510.1841-0.53510.1116-0.0846-0.5493-0.2269-0.10031.21480.13560.16390.74390.01140.657721.748129.5179-16.6588
414.8302-1.85151.62739.45121.80915.12210.69280.35040.6352-1.048-1.13170.164-1.1965-0.99450.36650.93260.19850.11440.90320.12080.696513.889534.2434-20.3556
423.2238-1.98551.65762.8443-1.42912.91040.45820.6964-0.39350.2960.05310.4931-0.53710.0386-0.42010.95750.10910.2480.63090.01640.624522.504916.395-15.6206
431.45370.03780.2382.5602-1.02132.1769-0.26920.59740.2393-0.17940.2708-0.1048-0.2785-0.1104-0.02981.06160.09070.1740.76770.10870.638823.46527.1804-27.5369
446.6594-1.5760.4277.25621.91035.90311.69330.48280.3613-0.419-0.9351-1.5155-0.84820.7447-0.84240.9481-0.04140.17390.94870.14980.84240.037527.3185-14.3242
453.6905-0.87891.09644.4694-3.15782.1807-0.2718-0.88711.11210.13910.4351-0.9615-0.5368-0.3433-0.28341.10030.08570.04740.7991-0.22240.722529.596132.8135-6.1163
460.882-0.48661.07871.7280.00382.86490.2172-0.05490.14390.1907-0.0888-0.2712-0.36530.1948-0.09781.1487-0.07020.22780.70030.03770.80532.385525.8876-10.0229
472.4680.272-0.77974.0007-0.68243.96310.9840.08880.1106-0.6004-0.69080.2753-0.67990.445-0.39680.95640.15320.02930.90220.07780.60525.459718.25579.7413
486.68710.4691-5.38255.61640.3734.41071.35331.37711.4427-0.88320.34050.2742-1.8753-1.6737-1.82221.32180.22180.25880.87190.29940.91388.763628.8898-3.6635
495.38472.1941-1.78455.9828-3.20368.69720.2849-0.60620.40360.4263-0.51390.1645-1.71650.16970.24170.9210.02270.05460.6435-0.00960.670614.025922.988411.2833
502.2796-0.27251.4581.32421.2064.02230.2910.0696-0.2963-0.3748-0.1696-0.08850.3584-0.2977-0.09780.88670.03130.06020.69890.02080.673817.814515.53397.2895
512.64041.3998-0.41693.0825-0.49022.1973-0.051-0.91690.2839-0.1346-0.12140.0372-1.0624-0.69490.24520.93620.10960.12460.70030.01120.606621.106822.61010.4803
524.0184-0.2997-0.85052.2556-3.11688.06180.1524-0.1684-0.0208-1.7880.3531-0.21061.7115-0.7073-0.36190.92990.0409-0.0130.5658-0.08950.643510.544816.25083.837
532.81540.2001-0.66391.6033-0.21833.76120.33880.32980.3123-0.3217-0.02970.4704-0.4612-1.1951-0.27150.8810.235-0.00441.10520.11850.7094-9.65417.839221.5946
543.9716-1.9288-0.58233.54390.76792.0542-0.4714-0.4032-0.7010.80440.0612-0.47220.3597-1.32570.73160.914-0.1119-0.14490.84070.15030.8043-7.586-0.415429.8541
553.45140.96950.09392.459-0.15882.8366-0.1506-0.0557-0.2097-0.1422-0.1128-0.5080.7603-0.40490.25351.00330.084-0.01140.97740.04590.7491-0.41220.839218.6377
563.1250.14770.25683.65581.44593.24420.24640.1427-0.1444-0.3976-0.17290.23650.1763-0.6429-0.01440.8346-0.0261-0.06670.82880.16260.6871-3.5117.209625.2525
570.82260.99330.69012.60670.17562.86550.17150.10250.3247-0.01250.0616-0.1369-0.71860.4224-0.18980.8599-0.14380.17490.7073-0.0390.735540.61326.905138.0392
584.15132.2672-0.14455.0668-1.47585.76840.209-0.26950.1014-0.03130.0845-1.0872-0.64411.4194-0.26240.6257-0.09150.03450.9497-0.2030.916349.857128.083641.6081
593.17920.26360.32471.51540.75232.7845-0.0148-0.1617-0.2279-0.26440.3741-0.4632-0.19590.1572-0.36220.6411-0.01740.11210.5813-0.04660.641835.94719.960142.5894
600.1015-0.37820.55963.3907-1.49063.54130.94140.29650.563-0.0676-0.34460.8114-1.2707-0.2541-0.5611.12150.12480.25490.7579-0.14590.81222.861732.670436.0662
612.0753-0.5717-1.47842.07413.42638.89711.00221.87111.191-1.01120.1416-0.3697-0.0342-0.2083-1.41561.0569-0.11820.12170.9671-0.0360.849445.055933.672727.0365
621.0402-0.85941.60494.20890.94793.0469-0.20510.32140.78360.1573-0.02081.1248-0.33980.15190.12131.0216-0.04220.13920.70440.04240.784125.308431.353727.7107
635.08560.50040.41836.6626-2.28618.24330.23250.8831-0.3425-1.27730.26430.56490.70040.6572-0.37130.9173-0.10020.20890.5782-0.06790.902934.565133.423725.0257
642.83810.31481.22061.40720.8763.97360.0239-0.12620.3612-0.56310.16660.147-0.5529-0.3392-0.24570.73930.08030.02960.55090.05230.732927.922625.862334.2816
651.3778-0.98810.22385.73480.04547.66760.30030.5463-0.54-0.44650.7519-1.04040.52812.0345-1.07550.59460.11340.06020.7815-0.08310.854251.6199.902415.7278
668.2032-0.8223.29880.5796-1.2553.04790.630.7375-0.3978-0.1924-0.9921-0.17310.90870.73750.14760.78720.1370.23631.5123-0.08530.785449.05166.347610.7373
672.46180.41761.28261.91940.6184.0979-0.00030.44640.151-0.17170.2409-0.2157-0.56250.7786-0.21130.820.07730.03760.8491-0.13310.648446.075617.136314.3328
682.3848-2.20242.71272.8184-0.97935.6440.70350.32180.1954-0.0136-0.24960.2634-0.0480.3786-0.33520.6773-0.01330.13820.69810.05760.723837.518411.320615.0314
690.8536-0.5349-0.72021.54270.69461.1236-0.1082-0.0135-0.1033-0.07180.0543-0.04-0.170.37420.08050.7643-0.10.11240.87920.00710.718641.025514.302319.9318
700.69051.15231.08652.8281.16122.9910.0396-0.0117-0.123-0.03380.3674-0.97490.07061.2241-0.32840.7370.05880.10361.402-0.27681.044262.90220.01431.1125
713.0985-0.8051-0.76494.01490.40172.9277-0.0785-0.33940.00690.31560.25850.12830.58770.1767-0.19080.79840.14690.04211.0446-0.0720.794148.2906-11.69391.7881
722.43710.4158-0.90644.2998-2.09862.5618-0.1079-0.4559-0.1656-0.02030.1631-0.3776-0.1660.353-0.04560.90090.06290.08391.1723-0.15160.78552.55-6.5279-2.3552
731.5705-0.41421.76652.1844-0.43942.96580.32750.43940.3483-0.378-0.2136-0.06270.1151-0.0126-0.11460.72550.10.14220.91290.07440.8591-14.6341-19.9024-66.9201
744.7656-0.93071.4861.84562.07665.91190.35-0.27710.3520.202-0.28830.26190.1158-0.65360.08780.78590.02880.07250.72260.14870.8186-20.6785-15.3517-54.8908
751.44470.55691.22211.8194-0.73253.03410.1084-0.09090.4732-0.0707-0.20870.0495-0.2930.0670.12310.65410.08460.11470.7429-0.03570.9709-15.3377-15.4653-51.4106
761.56981.75821.9732.0650.64727.38980.20080.09790.08240.06740.0202-0.30670.8296-0.0459-0.35280.7130.087-0.00510.5806-0.10590.6984-18.7815-46.0272-51.1368
770.9534-0.51410.68031.6805-1.15974.72990.01240.23080.01010.1485-0.0645-0.20590.22950.40230.10450.66540.04620.03890.6526-0.02910.8924-11.7959-39.7933-46.0132
781.776-0.25570.27324.3706-1.18652.49240.21680.55330.2211-0.2689-0.3359-0.2080.04860.40370.11030.54470.01380.06780.7831-0.02950.8687-14.3114-37.4206-51.8071
792.18172.24372.1033.63761.25762.4650.474-0.75990.3463-0.4629-0.6084-0.5129-0.08640.61630.03890.5015-0.04280.12260.8934-0.09051.0951-8.6796-73.7356-58.1848
801.6827-1.944-0.73753.95811.30613.7649-0.0437-0.1178-0.2807-0.031-0.37021.6395-0.186-0.12640.38330.6091-0.04920.04360.6497-0.04191.0062-22.5366-65.4002-49.4205
816.90620.5973-0.47757.23010.02528.1515-0.37091.13240.9616-1.41110.03761.44660.6912-0.60550.48970.8750.0001-0.23740.7032-0.01830.8797-21.6216-69.2037-61.9575
822.6198-0.69481.49033.0255-1.56163.8460.08820.4195-0.52580.26890.03870.7140.2073-0.6154-0.17690.6305-0.08660.05530.881-0.12441.0035-24.636-66.817-43.7057
837.62560.68932.60184.8411-1.59259.45430.78410.1147-1.3079-0.61270.01270.25261.59431.3612-0.81110.51830.1703-0.07411.0023-0.21330.8628-19.4595-81.9258-53.5374
845.352.4995-1.62265.7894-0.19226.9059-0.3591-0.4003-0.00190.2137-0.057-0.60941.08460.69380.1690.67880.0173-0.09180.4887-0.05510.8152-5.6249-76.3479-40.3274
853.7014-1.3381.33215.54880.47365.6290.2134-0.01760.5117-0.7068-0.3262-1.18560.19430.4675-0.03120.53250.00530.09280.7464-0.04670.8616-4.8585-64.9669-54.5758
861.9683-0.94031.57086.32420.87275.32930.7705-0.82720.51430.6761-0.0524-1.04680.43271.2667-0.78530.8064-0.0602-0.04980.9617-0.21630.8656-1.3791-63.3558-36.6399
871.4030.9176-0.28344.3658-1.11422.5233-0.21840.5162-0.0918-0.00960.31520.1374-0.07060.1093-0.13520.6826-0.01060.03340.7956-0.01780.989-6.7863-65.9828-46.7055
885.3621-1.8267-0.68264.5315-0.48515.6153-0.9034-0.5548-1.1706-0.06310.5157-0.46861.2061-0.34740.4410.9380.06290.030.49420.02460.6542-17.9129-72.5575-36.8597
891.82420.09791.11541.1567-0.15690.90630.1339-2.133-0.35850.71470.04080.4190.0655-0.2966-0.20131.0038-0.16210.1282.0270.22021.0752-25.8432-37.7389-5.7189
903.36952.8598-2.83377.8524-2.86125.5370.1062-1.374-1.28240.7347-0.9819-0.7123-0.14592.25620.92490.88-0.05640.07661.30730.30681.215-14.355-45.5478-20.913
913.5660.7565-2.49390.201-0.26783.38641.0519-2.5845-0.73320.4249-0.9033-0.3896-0.03670.5922-0.15391.2374-0.29050.0441.93670.5531.2611-28.5034-46.9518-2.371
925.28730.4821.98164.72842.57273.94440.0451-1.5177-0.7030.5569-0.49781.07730.2071-0.11190.4680.8649-0.1240.3131.14960.16181.0562-32.1101-38.1576-19.0166
933.1041.72621.18142.0841-0.43513.10550.09630.0525-1.06910.0296-0.5995-0.19440.4408-0.81710.59910.7935-0.11190.07771.0130.00121.131-30.7341-41.9607-27.2156
942.3573-1.81460.79752.9668-0.33782.91860.2932-0.41780.0926-0.0734-0.03540.32050.0643-0.2084-0.13690.805-0.07440.07640.96650.12051.1272-29.7264-37.2148-23.4144
952.0316-0.3727-0.27651.0720.10753.52540.6654-0.9521-0.6177-0.2637-1.2287-1.13061.5304-0.11250.81241.1192-0.0471-0.01391.13670.45191.4846-23.3611-52.3952-16.0922
961.6451-1.05140.68044.02831.25316.06130.4848-0.57470.92090.2354-0.16670.0209-0.80370.3976-0.2850.8325-0.12610.09081.0368-0.13470.9097-6.8031-20.1533-21.9859
970.5046-0.94640.79359.40946.17178.8791-0.3714-0.545-0.1137-0.11570.42460.3098-0.178-0.744-0.02920.6533-0.02340.11530.9266-0.04260.7648-9.4973-23.6108-38.5245
984.57551.76650.65651.3138-0.99961.73570.2022-0.8659-0.08790.2015-0.2983-0.1217-0.31350.39090.13240.9341-0.0420.07180.8279-0.03440.7185-8.517-30.7152-21.9638
993.14191.6253-0.47742.1559-0.3462.06830.3573-0.73271.48040.8313-0.29260.4724-0.59960.2993-0.02671.1264-0.28010.11631.044-0.22641.329611.4589-7.1118-20.254
1001.5494-1.25220.00991.53571.49593.19420.0762-0.46931.15750.4747-0.09320.2529-0.1531-0.22880.05561.1876-0.29270.1521.0521-0.17031.34236.1355-4.9718-23.1365
1012.67531.63911.86393.13093.12295.442-1.1537-0.23570.1662-0.1585-0.04280.1237-0.85830.01151.31531.2603-0.06240.12250.8994-0.11211.472814.43464.073-20.9959
1023.3655-0.76450.60831.78360.86462.44540.1894-0.2501-0.14470.3204-0.5302-0.487-0.57960.54710.1611.1258-0.24590.1061.0852-0.04641.066219.8633-16.1396-23.9251
1034.2021-0.0365-0.39163.1563-0.80154.1942-0.0472-0.50380.316-0.32310.0275-0.65850.11730.5539-0.00370.9364-0.05340.10271.2039-0.13241.061717.9712-19.7684-31.3893
1042.2601-1.05110.61.9995-0.66912.0113-0.08850.0290.8005-0.45790.3435-0.4422-0.28470.2225-0.17780.912-0.29340.14441.0732-0.11621.006714.3206-10.1753-33.1117
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 29 through 42 )A29 - 42
2X-RAY DIFFRACTION2chain 'A' and (resid 43 through 95 )A43 - 95
3X-RAY DIFFRACTION3chain 'A' and (resid 96 through 137 )A96 - 137
4X-RAY DIFFRACTION4chain 'A' and (resid 138 through 154 )A138 - 154
5X-RAY DIFFRACTION5chain 'A' and (resid 155 through 188 )A155 - 188
6X-RAY DIFFRACTION6chain 'A' and (resid 189 through 203 )A189 - 203
7X-RAY DIFFRACTION7chain 'A' and (resid 204 through 246 )A204 - 246
8X-RAY DIFFRACTION8chain 'B' and (resid 47 through 65 )B47 - 65
9X-RAY DIFFRACTION9chain 'B' and (resid 66 through 74 )B66 - 74
10X-RAY DIFFRACTION10chain 'B' and (resid 75 through 93 )B75 - 93
11X-RAY DIFFRACTION11chain 'B' and (resid 94 through 121 )B94 - 121
12X-RAY DIFFRACTION12chain 'B' and (resid 122 through 130 )B122 - 130
13X-RAY DIFFRACTION13chain 'B' and (resid 131 through 145 )B131 - 145
14X-RAY DIFFRACTION14chain 'C' and (resid 16 through 30 )C16 - 30
15X-RAY DIFFRACTION15chain 'C' and (resid 31 through 44 )C31 - 44
16X-RAY DIFFRACTION16chain 'C' and (resid 45 through 124 )C45 - 124
17X-RAY DIFFRACTION17chain 'C' and (resid 125 through 141 )C125 - 141
18X-RAY DIFFRACTION18chain 'C' and (resid 142 through 178 )C142 - 178
19X-RAY DIFFRACTION19chain 'C' and (resid 179 through 197 )C179 - 197
20X-RAY DIFFRACTION20chain 'C' and (resid 198 through 238 )C198 - 238
21X-RAY DIFFRACTION21chain 'D' and (resid 29 through 42 )D29 - 42
22X-RAY DIFFRACTION22chain 'D' and (resid 43 through 75 )D43 - 75
23X-RAY DIFFRACTION23chain 'D' and (resid 76 through 95 )D76 - 95
24X-RAY DIFFRACTION24chain 'D' and (resid 96 through 137 )D96 - 137
25X-RAY DIFFRACTION25chain 'D' and (resid 138 through 168 )D138 - 168
26X-RAY DIFFRACTION26chain 'D' and (resid 169 through 188 )D169 - 188
27X-RAY DIFFRACTION27chain 'D' and (resid 189 through 246 )D189 - 246
28X-RAY DIFFRACTION28chain 'E' and (resid 47 through 56 )E47 - 56
29X-RAY DIFFRACTION29chain 'E' and (resid 57 through 65 )E57 - 65
30X-RAY DIFFRACTION30chain 'E' and (resid 66 through 77 )E66 - 77
31X-RAY DIFFRACTION31chain 'E' and (resid 78 through 93 )E78 - 93
32X-RAY DIFFRACTION32chain 'E' and (resid 94 through 101 )E94 - 101
33X-RAY DIFFRACTION33chain 'E' and (resid 102 through 112 )E102 - 112
34X-RAY DIFFRACTION34chain 'E' and (resid 113 through 133 )E113 - 133
35X-RAY DIFFRACTION35chain 'E' and (resid 134 through 145 )E134 - 145
36X-RAY DIFFRACTION36chain 'F' and (resid 16 through 30 )F16 - 30
37X-RAY DIFFRACTION37chain 'F' and (resid 31 through 56 )F31 - 56
38X-RAY DIFFRACTION38chain 'F' and (resid 57 through 124 )F57 - 124
39X-RAY DIFFRACTION39chain 'F' and (resid 125 through 238 )F125 - 238
40X-RAY DIFFRACTION40chain 'G' and (resid 29 through 75 )G29 - 75
41X-RAY DIFFRACTION41chain 'G' and (resid 76 through 95 )G76 - 95
42X-RAY DIFFRACTION42chain 'G' and (resid 96 through 117 )G96 - 117
43X-RAY DIFFRACTION43chain 'G' and (resid 118 through 137 )G118 - 137
44X-RAY DIFFRACTION44chain 'G' and (resid 138 through 154 )G138 - 154
45X-RAY DIFFRACTION45chain 'G' and (resid 155 through 183 )G155 - 183
46X-RAY DIFFRACTION46chain 'G' and (resid 184 through 246 )G184 - 246
47X-RAY DIFFRACTION47chain 'H' and (resid 47 through 71 )H47 - 71
48X-RAY DIFFRACTION48chain 'H' and (resid 72 through 77 )H72 - 77
49X-RAY DIFFRACTION49chain 'H' and (resid 78 through 93 )H78 - 93
50X-RAY DIFFRACTION50chain 'H' and (resid 94 through 121 )H94 - 121
51X-RAY DIFFRACTION51chain 'H' and (resid 122 through 133 )H122 - 133
52X-RAY DIFFRACTION52chain 'H' and (resid 134 through 145 )H134 - 145
53X-RAY DIFFRACTION53chain 'I' and (resid 16 through 124 )I16 - 124
54X-RAY DIFFRACTION54chain 'I' and (resid 125 through 141 )I125 - 141
55X-RAY DIFFRACTION55chain 'I' and (resid 142 through 187 )I142 - 187
56X-RAY DIFFRACTION56chain 'I' and (resid 188 through 238 )I188 - 238
57X-RAY DIFFRACTION57chain 'J' and (resid 29 through 75 )J29 - 75
58X-RAY DIFFRACTION58chain 'J' and (resid 76 through 95 )J76 - 95
59X-RAY DIFFRACTION59chain 'J' and (resid 96 through 137 )J96 - 137
60X-RAY DIFFRACTION60chain 'J' and (resid 138 through 154 )J138 - 154
61X-RAY DIFFRACTION61chain 'J' and (resid 155 through 168 )J155 - 168
62X-RAY DIFFRACTION62chain 'J' and (resid 169 through 188 )J169 - 188
63X-RAY DIFFRACTION63chain 'J' and (resid 189 through 203 )J189 - 203
64X-RAY DIFFRACTION64chain 'J' and (resid 204 through 246 )J204 - 246
65X-RAY DIFFRACTION65chain 'K' and (resid 47 through 56 )K47 - 56
66X-RAY DIFFRACTION66chain 'K' and (resid 57 through 71 )K57 - 71
67X-RAY DIFFRACTION67chain 'K' and (resid 72 through 93 )K72 - 93
68X-RAY DIFFRACTION68chain 'K' and (resid 94 through 121 )K94 - 121
69X-RAY DIFFRACTION69chain 'K' and (resid 122 through 145 )K122 - 145
70X-RAY DIFFRACTION70chain 'L' and (resid 16 through 124 )L16 - 124
71X-RAY DIFFRACTION71chain 'L' and (resid 125 through 187 )L125 - 187
72X-RAY DIFFRACTION72chain 'L' and (resid 188 through 238 )L188 - 238
73X-RAY DIFFRACTION73chain 'M' and (resid 29 through 137 )M29 - 137
74X-RAY DIFFRACTION74chain 'M' and (resid 138 through 168 )M138 - 168
75X-RAY DIFFRACTION75chain 'M' and (resid 169 through 246 )M169 - 246
76X-RAY DIFFRACTION76chain 'N' and (resid 47 through 93 )N47 - 93
77X-RAY DIFFRACTION77chain 'N' and (resid 94 through 121 )N94 - 121
78X-RAY DIFFRACTION78chain 'N' and (resid 122 through 145 )N122 - 145
79X-RAY DIFFRACTION79chain 'O' and (resid 16 through 29 )O16 - 29
80X-RAY DIFFRACTION80chain 'O' and (resid 30 through 63 )O30 - 63
81X-RAY DIFFRACTION81chain 'O' and (resid 64 through 81 )O64 - 81
82X-RAY DIFFRACTION82chain 'O' and (resid 82 through 114 )O82 - 114
83X-RAY DIFFRACTION83chain 'O' and (resid 115 through 124 )O115 - 124
84X-RAY DIFFRACTION84chain 'O' and (resid 125 through 141 )O125 - 141
85X-RAY DIFFRACTION85chain 'O' and (resid 142 through 163 )O142 - 163
86X-RAY DIFFRACTION86chain 'O' and (resid 164 through 187 )O164 - 187
87X-RAY DIFFRACTION87chain 'O' and (resid 188 through 220 )O188 - 220
88X-RAY DIFFRACTION88chain 'O' and (resid 221 through 238 )O221 - 238
89X-RAY DIFFRACTION89chain 'P' and (resid 29 through 104 )P29 - 104
90X-RAY DIFFRACTION90chain 'P' and (resid 105 through 117 )P105 - 117
91X-RAY DIFFRACTION91chain 'P' and (resid 118 through 137 )P118 - 137
92X-RAY DIFFRACTION92chain 'P' and (resid 138 through 168 )P138 - 168
93X-RAY DIFFRACTION93chain 'P' and (resid 169 through 188 )P169 - 188
94X-RAY DIFFRACTION94chain 'P' and (resid 189 through 228 )P189 - 228
95X-RAY DIFFRACTION95chain 'P' and (resid 229 through 246 )P229 - 246
96X-RAY DIFFRACTION96chain 'Q' and (resid 47 through 93 )Q47 - 93
97X-RAY DIFFRACTION97chain 'Q' and (resid 94 through 102 )Q94 - 102
98X-RAY DIFFRACTION98chain 'Q' and (resid 103 through 145 )Q103 - 145
99X-RAY DIFFRACTION99chain 'R' and (resid 16 through 60 )R16 - 60
100X-RAY DIFFRACTION100chain 'R' and (resid 61 through 104 )R61 - 104
101X-RAY DIFFRACTION101chain 'R' and (resid 105 through 124 )R105 - 124
102X-RAY DIFFRACTION102chain 'R' and (resid 125 through 163 )R125 - 163
103X-RAY DIFFRACTION103chain 'R' and (resid 164 through 205 )R164 - 205
104X-RAY DIFFRACTION104chain 'R' and (resid 206 through 238 )R206 - 238

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