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- PDB-8d7k: Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by... -

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Basic information

Entry
Database: PDB / ID: 8d7k
TitleBifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap2 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 / neutrophil-mediated killing of fungus / Expression of NOTCH2NL genes / negative regulation of chemotaxis / purinergic nucleotide receptor signaling pathway / acute inflammatory response to antigenic stimulus ...cathepsin G / biofilm matrix disassembly / neutrophil-mediated killing of gram-positive bacterium / leukocyte elastase / biosynthetic process of antibacterial peptides active against Gram-negative bacteria / neutrophil-mediated killing of fungus / Expression of NOTCH2NL genes / negative regulation of chemotaxis / purinergic nucleotide receptor signaling pathway / acute inflammatory response to antigenic stimulus / caspase binding / positive regulation of leukocyte tethering or rolling / 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 / Activation of Matrix Metalloproteinases / cytokine binding / neutrophil-mediated killing of gram-negative bacterium / monocyte chemotaxis / Collagen degradation / extracellular matrix disassembly / Pyroptosis / phagocytosis / defense response to fungus / Purinergic signaling in leishmaniasis infection / Metabolism of Angiotensinogen to Angiotensins / response to UV / angiotensin maturation / phagocytic vesicle / Degradation of the extracellular matrix / transcription repressor complex / serine-type peptidase activity / positive regulation of MAP kinase activity / protein maturation / secretory granule / Regulation of Complement cascade / positive regulation of interleukin-8 production / positive regulation of smooth muscle cell proliferation / protein catabolic process / cytokine-mediated signaling pathway / protein processing / positive regulation of immune response / platelet activation / negative regulation of inflammatory response / specific granule lumen / intracellular calcium ion homeostasis / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / cytoplasmic stress granule / transcription corepressor activity / azurophil granule lumen / antibacterial humoral response / peptidase activity / heparin binding / cellular response to lipopolysaccharide / protease binding / : / defense response to Gram-negative bacterium / endopeptidase activity / response to lipopolysaccharide / lysosome / defense response to Gram-positive bacterium / defense response to bacterium / immune response / protein phosphorylation / receptor ligand activity / serine-type endopeptidase activity / intracellular membrane-bounded organelle / Neutrophil degranulation / negative regulation of transcription by RNA polymerase II / cell surface / Golgi apparatus / proteolysis / extracellular space / extracellular exosome / extracellular region / nucleus / membrane / plasma membrane / cytosol / cytoplasm
Similarity search - Function
MAP domain / MAP domain / MAP repeat profile. / : / 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. ...MAP domain / MAP domain / MAP repeat profile. / : / 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 / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan
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: 3.1 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 23, 2024Group: Database references / Structure summary
Category: citation / citation_author ...citation / citation_author / pdbx_entry_details / pdbx_modification_feature
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
C: Cathepsin G, C-terminal truncated form
B: Extracellular Adherence Protein
A: Neutrophil elastase
F: Cathepsin G, C-terminal truncated form
E: Extracellular Adherence Protein
D: Neutrophil elastase
I: Cathepsin G, C-terminal truncated form
H: Extracellular Adherence Protein
G: Neutrophil elastase
L: Cathepsin G, C-terminal truncated form
K: Extracellular Adherence Protein
J: Neutrophil elastase


Theoretical massNumber of molelcules
Total (without water)238,95812
Polymers238,95812
Non-polymers00
Water00
1
C: Cathepsin G, C-terminal truncated form
B: Extracellular Adherence Protein
A: Neutrophil elastase


Theoretical massNumber of molelcules
Total (without water)59,7403
Polymers59,7403
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4030 Å2
ΔGint-12 kcal/mol
Surface area22980 Å2
MethodPISA
2
F: Cathepsin G, C-terminal truncated form
E: Extracellular Adherence Protein
D: Neutrophil elastase


Theoretical massNumber of molelcules
Total (without water)59,7403
Polymers59,7403
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3860 Å2
ΔGint-14 kcal/mol
Surface area23270 Å2
MethodPISA
3
I: Cathepsin G, C-terminal truncated form
H: Extracellular Adherence Protein
G: Neutrophil elastase


Theoretical massNumber of molelcules
Total (without water)59,7403
Polymers59,7403
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3920 Å2
ΔGint-13 kcal/mol
Surface area23480 Å2
MethodPISA
4
L: Cathepsin G, C-terminal truncated form
K: Extracellular Adherence Protein
J: Neutrophil elastase


Theoretical massNumber of molelcules
Total (without water)59,7403
Polymers59,7403
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3990 Å2
ΔGint-13 kcal/mol
Surface area23300 Å2
MethodPISA
Unit cell
Length a, b, c (Å)97.594, 107.438, 105.415
Angle α, β, γ (deg.)90.000, 91.520, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Cathepsin G, C-terminal truncated form


Mass: 25397.131 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / Cell: Neutrophil / Plasmid details: Purified from human sputum / References: UniProt: P08311
#2: Protein
Extracellular Adherence Protein / Protein map


Mass: 11023.418 Da / Num. of mol.: 4
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
Neutrophil elastase / Bone marrow serine protease / Elastase-2 / Human leukocyte elastase / HLE / Medullasin / PMN elastase


Mass: 23318.982 Da / Num. of mol.: 4 / 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
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: 2.31 Å3/Da / Density % sol: 46.8 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 3.6
Details: 0.1M Citric acid, 0.15M Lithium Sulfate, 12% PEG-6000

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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: 3.1→50 Å / Num. obs: 39299 / % possible obs: 99.1 % / Redundancy: 4.8 % / Biso Wilson estimate: 51 Å2 / Rmerge(I) obs: 0.143 / Rpim(I) all: 0.071 / Rrim(I) all: 0.16 / Χ2: 1.009 / Net I/σ(I): 7.9 / Num. measured all: 189978
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
3.1-3.2150.70439320.7620.3430.7860.9199.8
3.21-3.344.90.47139320.8660.230.5270.94599.9
3.34-3.494.90.33539260.9240.1640.3751.02999.3
3.49-3.684.80.2438840.9550.1190.2691.08798.9
3.68-3.914.60.17738930.9750.0890.1991.03798.5
3.91-4.214.40.12338480.9830.0640.1390.98697.5
4.21-4.635.10.09739670.9860.0470.1080.9899.8
4.63-5.35.10.08739520.990.0420.0971.02999.8
5.3-6.674.90.08239720.9920.040.0921.05999.7
6.67-504.60.05739930.9920.0290.0641.03798.1

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIXv1.9.2refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
PDB_EXTRACT3.27data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1HNE, 1AU8, 1YN3

1hne

1au8

1yn3


Resolution: 3.1→43.83 Å / SU ML: 0.39 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 25.75 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2576 1933 5.06 %
Rwork0.1845 36237 -
obs0.1882 38170 95.94 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 118.67 Å2 / Biso mean: 46.5967 Å2 / Biso min: 10.7 Å2
Refinement stepCycle: final / Resolution: 3.1→43.83 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16684 0 0 0 16684
Num. residues----2152
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 (%)
3.1-3.170.31081090.23562284239385
3.17-3.260.33541460.23942440258692
3.26-3.360.2951450.22442542268794
3.36-3.460.29731300.20962542267295
3.46-3.590.30621300.19922567269796
3.59-3.730.24781440.18412603274797
3.73-3.90.27421390.18662574271396
3.9-4.110.24291320.17882561269396
4.11-4.360.23781470.16242683283099
4.36-4.70.22431340.1442701283599
4.7-5.170.21841460.152526902836100
5.17-5.920.25081530.17962666281999
5.92-7.450.2761340.19812675280998
7.45-43.830.23381440.18972709285398
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)
11.38791.12440.01730.8317-0.12660.281-0.4402-0.33920.54330.65330.34480.1910.0239-0.4662-0.01340.26520.0543-0.09060.40860.01920.4656-39.205516.428255.05
21.31760.08350.63111.5738-0.83851.82890.105-0.0801-0.1150.00360.1620.46610.1995-0.3657-0.14830.1831-0.0034-0.0080.26190.01230.4336-35.51685.616948.2603
32.1042-0.37940.1322.2024-0.18852.07430.1515-0.2130.13750.0472-0.11290.4942-0.1297-0.2052-0.07210.1801-0.03540.06160.2652-0.02460.2985-30.300612.655552.2413
41.3348-0.5810.22061.7219-0.01390.4646-0.24660.0257-0.0868-0.2816-0.03160.11770.26140.06130.12480.2298-0.0251-0.01470.16810.02520.2844-14.9758-0.878739.3451
52.7812-0.6161-1.48662.331.14413.45010.532-0.3025-0.2799-0.1071-0.2533-0.2818-0.65780.6181-0.270.1748-0.01060.03820.2350.0320.3325-10.9724-5.887545.7276
60.5332-0.2126-0.5221.1837-0.38382.3955-0.0936-0.0438-0.2848-0.1571-0.2260.2433-0.33420.02560.18840.20280.00260.00120.2043-0.01730.3423-17.2741-11.851644.5631
71.493-0.6603-1.12250.21050.42010.6938-0.10090.0754-0.0817-0.6796-0.27750.4632-0.16690.58880.19140.4657-0.0105-0.04890.25540.06810.1946-9.5878-16.628939.3859
81.35860.14280.9361.9006-0.90792.9626-0.42330.7456-0.1595-0.711-0.07940.62610.2732-0.87790.15560.35780.0121-0.00270.1492-0.02730.1943-17.3713-6.287537.0152
91.44820.0444-0.06331.61781.23072.8014-0.4023-0.44160.4158-0.6648-0.1916-0.31720.23661.25940.1490.48970.11540.10760.25010.06870.38029.5364-26.439526.2098
102.48140.0897-0.77641.37930.1431.7861-0.2030.6876-0.0629-0.92730.0911-0.253-0.2824-0.18150.01390.80160.03190.11570.3888-0.03480.3807-3.5881-19.52820.4782
110.45890.00120.20020.23850.05770.0457-0.15970.5255-0.5863-0.8394-0.37560.57630.0101-0.68210.17260.84370.06130.11750.4136-0.09430.5988-14.866-25.36225.1785
121.9893-0.4925-0.38452.23320.00270.9985-0.1283-0.0166-0.3054-0.3602-0.0451-0.38030.26740.1970.11250.46170.01180.14260.3422-0.00180.40340.0122-29.113331.5521
131.7507-0.6706-0.28831.98970.20082.0602-0.5135-1.2965-1.272-0.2202-0.41041.06931.12720.31570.22280.25090.61910.7497-0.2495-0.43240.3328-6.5123-32.127232.1774
142.605-0.12320.26173.3562-0.32991.3552-0.4276-0.42110.06480.5009-0.6369-0.63880.13971.19810.4290.5047-0.0424-0.07740.48790.11410.3481-36.2847-34.871235.1057
152.4083-0.98870.42092.43650.00812.1349-0.27160.1665-0.0865-0.377-0.0666-0.31920.68690.32760.12370.43710.0657-0.04590.3971-0.05810.2952-40.8326-33.463919.9943
162.05810.0686-1.02811.9056-0.9871.66530.0727-0.1414-0.09510.1181-0.11080.1573-0.01260.03740.04570.35750.0022-0.04390.2953-0.02710.2561-49.0565-28.887130.0401
171.93950.1230.17561.3807-0.63531.5796-0.0113-0.1706-0.13350.31260.1539-0.1283-0.03870.2188-0.09120.4320.0249-0.03840.413-0.04830.2663-50.9236-28.548230.7095
181.04550.54910.4621.9266-0.59231.4870.22060.7361-0.27360.0254-0.34720.3156-0.4705-0.0110.0320.35990.0722-0.07890.29880.01080.3196-40.3739-16.284119.3983
192.6702-1.6704-1.12713.65040.79611.1443-0.69580.3236-0.5978-0.3920.3145-0.0431-0.12420.56390.18230.47530.0418-0.03050.6292-0.17020.5329-30.4746-8.6137.3487
203.45590.851-0.84332.985-0.63182.9877-0.16110.8731-0.8133-0.6097-0.41120.23750.10330.1520.220.40840.0158-0.04560.3539-0.18770.2324-44.9036-11.26612.5265
211.8705-2.61520.49083.6965-0.70660.1154-0.50970.9943-0.24450.1548-0.11160.4822-0.13760.60560.02170.7410.114-0.3397-0.1925-1.061-0.9445-54.2676-5.595913.4313
225.17960.14160.64691.9628-0.32031.8491-0.0341-0.7118-0.21840.87070.24930.0405-0.31780.1131-0.17940.4535-0.0168-0.09740.34990.02230.3537-41.4668-3.56420.4914
232.2564-1.2251-0.21331.79160.38021.1077-0.3651-0.2788-0.1189-0.13-0.3084-0.6976-0.60690.71210.03660.61450.018-0.22340.4525-0.2280.325-32.4165-2.337820.5126
240.34970.6061-0.56811.0027-0.71241.2330.0316-0.1878-0.21460.156-0.0796-0.4834-0.4518-0.31550.07820.3675-0.0886-0.07240.4701-0.09680.3117-36.82110.60810.7136
254.2125-0.57720.11371.289-0.12621.35650.1004-0.4203-0.24380.4788-0.1079-0.53410.28530.7623-0.07970.3212-0.1391-0.14650.5181-0.02720.5672-35.2123-9.549818.9501
260.01330.0638-0.1221-0.0391-0.0180.2205-0.2190.65580.342-0.2717-0.4724-0.77460.42020.3790.24740.7082-0.12230.31591.0620.1210.6348-22.89249.4144-8.1664
271.70490.0325-0.22140.02630.28391.75530.3490.7191-0.03090.2691-0.0056-1.02240.09220.3721-0.23030.3602-0.14020.11540.8459-0.16310.6691-19.49515.68887.8747
281.2311-0.0116-0.10071.38480.30970.1138-0.16231.1525-0.03680.05770.0189-1.14350.6636-0.0790.00850.506-0.09380.17121.0754-0.36520.8774-15.3776-0.36912.2723
291.0486-0.80260.0030.97980.37651.25040.3370.1722-0.1505-0.10820.0077-0.8584-0.4090.2642-0.24280.4646-0.18610.03890.6086-0.15170.6298-17.511910.738211.181
301.42330.30550.26561.1745-0.34030.79080.32690.9088-0.0182-0.44970.1436-0.5822-0.5533-0.0385-0.25420.6-0.0790.18710.8705-0.13740.539-29.803912.0025-0.7528
311.13480.32070.36950.8022-0.58120.6112-0.11280.52710.6239-0.20850.23470.2172-0.27910.0385-0.06120.5411-0.10250.10380.60940.08820.4996-36.178217.07362.6421
320.9614-0.3821-0.14460.7339-0.03871.0225-0.05551.21860.9264-1.32770.03190.3040.00430.0083-0.09460.5216-0.17990.20060.88270.15140.2114-34.236211.55561.3665
331.7990.35020.19470.7228-0.03580.41690.09010.26380.41320.72350.0705-0.5037-1.25690.0203-0.04760.5548-0.3550.01820.5975-0.07550.506-22.897619.231512.8693
341.76810.3657-0.20752.3896-0.19960.6524-0.1878-0.49830.04990.07260.05541.1741-0.4861-0.49680.10340.38030.17-0.01390.5938-0.18850.440929.785642.369132.9052
351.8206-0.8693-0.42221.0329-0.02011.734-0.02360.15920.2378-0.6507-0.2050.4678-0.7581-0.25620.14230.39980.0664-0.09870.3859-0.01670.342237.310441.441518.7695
361.9538-0.31660.33791.66660.04691.8229-0.05080.15390.2595-0.7768-0.1226-0.1896-0.05230.21840.07670.2641-0.03210.01710.23150.04180.242949.612436.595119.2343
371.8743-0.48810.60090.4371-0.79991.3577-0.0342-0.54811.2064-0.46850.14780.4441-0.5776-0.371-0.04440.76250.0211-0.03870.15750.16230.395843.53850.049917.1188
383.6063-2.63463.35623.9259-2.86253.2889-0.271-0.38020.7280.4025-0.06660.7299-0.5469-0.30320.1720.73880.04730.00850.3574-0.07420.565238.080153.491328.0391
390.9587-0.35360.17510.5772-0.73191.3466-0.185-0.05421.07520.13150.5032-0.84090.61610.7492-0.20840.6290.1577-0.11850.6303-0.27860.451746.60840.010540.35
401.8412-0.1497-0.58351.74950.03110.5575-0.20950.1564-0.40010.2407-0.19021.15010.4405-0.34080.19270.36110.07540.0350.4774-0.12720.400132.106932.598132.1782
413.0161-0.3561-0.32772.74651.0331.4314-0.2073-0.4034-0.4190.4403-0.5050.15990.47720.57250.37740.4482-0.01180.0250.42510.130.252448.064826.122638.6478
422.12050.0797-0.04961.89240.31851.96770.16840.01340.27720.2716-0.1140.2125-0.17740.03-0.01760.27230.0262-0.09440.2696-0.04230.212145.186936.204231.3141
431.04860.79240.43451.09190.43922.23-0.50480.2109-0.15150.1748-0.174-0.33620.1983-0.63040.14970.1249-0.0522-0.02570.27-0.07350.271638.196623.914219.6941
440.25860.23060.24190.37270.17510.4207-0.5125-0.00510.1514-0.42610.26940.7381-0.5223-0.04550.20240.37840.0221-0.11850.511-0.0340.332429.923421.57686.509
453.41980.97571.11092.53790.13692.5026-0.3480.25530.5374-0.6991-0.43750.49550.41460.50960.13340.3163-0.04730.01170.2792-0.0830.254241.710418.009811.0177
463.0356-0.42830.771.5998-0.46291.3893-0.47250.31110.10740.6473-0.3435-0.29240.4247-0.00020.2670.3206-0.05930.1380.3729-0.17570.155444.390112.441416.8164
470.5628-0.56340.22631.9763-0.50031.2428-0.59540.1040.4115-0.0227-0.67210.77260.2989-0.59370.14220.4631-0.10280.32170.43490.07840.159829.376110.371817.3231
480.18610.25530.54160.24580.61451.47480.46790.0130.02430.6778-0.07020.554-0.2445-0.244-0.04340.1958-0.1789-0.0070.39530.06550.304235.39237.36218.464
494.0061-1.13750.87341.1556-0.76291.9966-0.72410.0169-0.1059-0.1659-0.19340.4256-0.0321-0.35220.23530.4576-0.03990.02670.2058-0.12680.415132.064917.512616.2934
501.71360.21090.40750.820.06620.66830.08880.40940.2167-0.86240.08460.4452-0.36310.07840.06260.4959-0.33960.06180.5898-0.00120.403824.7494-0.7222-12.8774
510.8248-0.06220.46231.04210.18392.0068-0.01190.15160.6366-0.12150.07560.6632-0.1173-0.1566-0.04030.3058-0.0639-0.10240.4117-0.04050.571717.27665.5695-0.3024
520.88560.37780.91480.8181-0.27511.27530.1193-0.20080.40640.0718-0.15650.37360.5514-0.31980.09330.3578-0.0771-0.01710.4449-0.05440.357916.2254-2.34355.2275
531.0511-0.0614-0.20461.1199-0.94630.8373-0.13560.9103-0.66540.28160.3253-0.28050.7392-0.03130.03360.5958-0.0881-0.05280.3307-0.15080.366929.6655-14.0936-1.7563
541.45880.18080.04790.76370.71541.4062-0.04850.08040.3021-0.22510.0285-0.1020.13490.7557-0.02790.3816-0.0906-0.05210.4476-0.0260.227234.0638-1.8192-3.1105
552.22740.20870.15622.78590.46731.8433-0.46210.1008-0.309-0.36370.3985-0.09080.28850.2722-0.01970.318-0.0276-0.03950.4015-0.0510.168429.9453-5.91561.4419
560.02190.36860.12312.74950.09490.11740.4010.1218-1.9138-0.6750.5078-0.35760.68531.776-0.0041-1.80072.63651.8817-1.9022-1.4181-0.43934.5243-2.858636.9846
572.5895-1.64520.38292.02440.19471.11830.2601-0.0639-0.1207-0.6581-0.06650.2390.2678-0.2352-0.04030.24760.00870.00230.1410.0150.391818.5474-0.067943.6541
582.1576-0.6110.04291.961-0.38192.04720.0275-0.0838-0.6942-0.1954-0.21590.37560.0593-0.00730.1090.26870.00010.00190.21750.01250.387518.7238-1.925646.8953
59-0.0194-0.09190.01510.46590.18760.25360.0090.1601-0.97870.1089-0.14520.18520.64190.1163-0.01360.38760.1147-0.03870.23250.07970.615322.7076-13.131745.5556
602.14210.6157-0.1182.06390.67860.93720.1215-0.4417-0.21940.0032-0.121-0.39470.0951-0.1045-0.04590.21070.01320.04880.30020.03520.391535.49043.927445.2465
611.38290.1308-0.1472.3650.19411.65320.3221-0.31020.03630.1922-0.2788-0.6009-0.14230.36670.01440.25-0.01650.04240.34160.07190.307634.33839.450451.6117
621.650.4112-0.65141.5226-0.97462.1102-0.0968-0.4438-0.59730.5310.2362-0.61530.41760.3088-0.00270.39970.043-0.08990.35370.20020.432326.4368-3.160259.0413
630.6772-0.2933-0.51411.1127-0.09260.30590.19290.0698-0.1393-0.1403-0.10540.08310.0017-0.1835-0.0590.31530.0414-0.04630.1609-0.00660.262814.069315.458739.6147
641.7206-0.34721.27881.5857-0.91843.06540.4034-0.3423-0.24940.0735-0.3530.7530.6932-1.689-0.0780.13430.02350.16130.10230.11850.40329.509219.9446.1797
650.94-2.1614-0.89184.85842.0620.83460.6601-0.3807-0.22780.51470.03040.4701-0.3041-0.5942-0.0780.52-0.06990.20470.3026-0.14060.316211.1324.249556.7905
661.47940.0983-0.26041.78770.47751.83610.31040.03780.489-0.3002-0.0728-0.220.08740.9501-0.1850.24560.05070.07590.3027-0.00110.371617.220327.589339.896
671.4431-0.32680.57420.567-0.40310.4401-0.1491-0.00630.3067-0.3299-0.28590.02250.09510.50990.10020.2585-0.00440.04020.213-0.01230.19537.306930.625439.9615
681.31850.07880.40241.27950.48234.3824-0.060.3428-0.6026-0.2221-0.1293-0.5221-0.07340.63330.08810.26980.01890.08060.30260.02680.294416.126521.16337.6095
690.62420.5936-0.94181.5465-1.32432.906-0.32510.10710.185-0.75390.19940.39640.7819-1.3472-0.12420.3163-0.0708-0.10480.42350.17140.3579-12.56238.397726.3366
702.00560.50110.36480.5890.03121.9451-0.17230.47530.2524-0.3957-0.0460.17370.62980.50740.19840.35650.0227-0.03940.34060.03680.26864.735935.380223.0442
710.03770.16470.17851.572-0.31011.4060.16990.7782-0.681-0.9108-0.24580.48751.0398-0.20630.07980.5742-0.0611-0.06980.3954-0.07450.4199-3.203229.926117.3953
721.06770.0276-0.28790.98670.32681.23260.0270.28010.354-0.35870.05080.03340.01130.3722-0.05440.27660.0528-0.03130.41940.12560.27816.538941.443521.0833
731.0807-0.5775-0.36180.364-0.53631.4883-0.06020.02990.4268-0.02460.04230.3478-0.1216-0.09380.05590.23850.0134-0.08120.22940.01260.4192-4.051343.158736.2349
741.63970.02260.04361.82260.35111.27350.05020.07130.443-0.00240.06420.25180.05250.0575-0.08080.18180.0311-0.00380.24160.03290.2820.416243.806334.247
750.10380.0442-0.21992.5956-0.6610.9235-1.13580.15250.2406-0.59420.03290.13630.9349-0.9903-0.0215-0.14670.2491-0.46110.21230.04960.3569-34.470219.107137.4829
761.3867-0.21090.06661.0007-0.62051.20050.27990.02610.2204-0.5889-0.0132-0.2521-0.14310.0215-0.0310.1990.0378-0.07310.2143-0.01630.3016-18.629615.92446.5914
772.2258-0.6020.34722.1728-0.05852.57730.46891.15040.43130.0271-0.2832-0.012-0.713-0.48720.04270.3046-0.129-0.07810.1621-0.07530.4122-20.546121.575634.9395
781.27860.0283-0.42371.557-1.30512.6806-0.0822-0.1685-0.2464-0.0315-0.1986-0.696-0.12880.16250.05780.24680.0297-0.04020.1958-0.02820.3695-17.564613.062354.6287
791.31390.12960.04351.14480.10260.84630.39070.20710.39080.5218-0.11550.2255-0.71420.0641-0.21150.33910.03160.09940.28970.03780.3535-22.218928.175446.801
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'I' and (resid 125 through 141 )I125 - 141
2X-RAY DIFFRACTION2chain 'I' and (resid 142 through 187 )I142 - 187
3X-RAY DIFFRACTION3chain 'I' and (resid 188 through 238 )I188 - 238
4X-RAY DIFFRACTION4chain 'H' and (resid 157 through 186 )H157 - 186
5X-RAY DIFFRACTION5chain 'H' and (resid 187 through 202 )H187 - 202
6X-RAY DIFFRACTION6chain 'H' and (resid 203 through 230 )H203 - 230
7X-RAY DIFFRACTION7chain 'H' and (resid 231 through 242 )H231 - 242
8X-RAY DIFFRACTION8chain 'H' and (resid 243 through 253 )H243 - 253
9X-RAY DIFFRACTION9chain 'G' and (resid 29 through 42 )G29 - 42
10X-RAY DIFFRACTION10chain 'G' and (resid 43 through 95 )G43 - 95
11X-RAY DIFFRACTION11chain 'G' and (resid 96 through 117 )G96 - 117
12X-RAY DIFFRACTION12chain 'G' and (resid 118 through 203 )G118 - 203
13X-RAY DIFFRACTION13chain 'G' and (resid 204 through 246 )G204 - 246
14X-RAY DIFFRACTION14chain 'L' and (resid 16 through 29 )L16 - 29
15X-RAY DIFFRACTION15chain 'L' and (resid 30 through 81 )L30 - 81
16X-RAY DIFFRACTION16chain 'L' and (resid 82 through 187 )L82 - 187
17X-RAY DIFFRACTION17chain 'L' and (resid 188 through 238 )L188 - 238
18X-RAY DIFFRACTION18chain 'K' and (resid 157 through 179 )K157 - 179
19X-RAY DIFFRACTION19chain 'K' and (resid 180 through 188 )K180 - 188
20X-RAY DIFFRACTION20chain 'K' and (resid 189 through 202 )K189 - 202
21X-RAY DIFFRACTION21chain 'K' and (resid 203 through 211 )K203 - 211
22X-RAY DIFFRACTION22chain 'K' and (resid 212 through 221 )K212 - 221
23X-RAY DIFFRACTION23chain 'K' and (resid 222 through 230 )K222 - 230
24X-RAY DIFFRACTION24chain 'K' and (resid 231 through 242 )K231 - 242
25X-RAY DIFFRACTION25chain 'K' and (resid 243 through 253 )K243 - 253
26X-RAY DIFFRACTION26chain 'J' and (resid 29 through 42 )J29 - 42
27X-RAY DIFFRACTION27chain 'J' and (resid 43 through 72 )J43 - 72
28X-RAY DIFFRACTION28chain 'J' and (resid 73 through 95 )J73 - 95
29X-RAY DIFFRACTION29chain 'J' and (resid 96 through 137 )J96 - 137
30X-RAY DIFFRACTION30chain 'J' and (resid 138 through 168 )J138 - 168
31X-RAY DIFFRACTION31chain 'J' and (resid 169 through 188 )J169 - 188
32X-RAY DIFFRACTION32chain 'J' and (resid 189 through 228 )J189 - 228
33X-RAY DIFFRACTION33chain 'J' and (resid 229 through 246 )J229 - 246
34X-RAY DIFFRACTION34chain 'C' and (resid 16 through 29 )C16 - 29
35X-RAY DIFFRACTION35chain 'C' and (resid 30 through 81 )C30 - 81
36X-RAY DIFFRACTION36chain 'C' and (resid 82 through 104 )C82 - 104
37X-RAY DIFFRACTION37chain 'C' and (resid 105 through 114 )C105 - 114
38X-RAY DIFFRACTION38chain 'C' and (resid 115 through 124 )C115 - 124
39X-RAY DIFFRACTION39chain 'C' and (resid 125 through 141 )C125 - 141
40X-RAY DIFFRACTION40chain 'C' and (resid 142 through 163 )C142 - 163
41X-RAY DIFFRACTION41chain 'C' and (resid 164 through 187 )C164 - 187
42X-RAY DIFFRACTION42chain 'C' and (resid 188 through 238 )C188 - 238
43X-RAY DIFFRACTION43chain 'B' and (resid 157 through 174 )B157 - 174
44X-RAY DIFFRACTION44chain 'B' and (resid 175 through 186 )B175 - 186
45X-RAY DIFFRACTION45chain 'B' and (resid 187 through 202 )B187 - 202
46X-RAY DIFFRACTION46chain 'B' and (resid 203 through 221 )B203 - 221
47X-RAY DIFFRACTION47chain 'B' and (resid 222 through 230 )B222 - 230
48X-RAY DIFFRACTION48chain 'B' and (resid 231 through 242 )B231 - 242
49X-RAY DIFFRACTION49chain 'B' and (resid 243 through 253 )B243 - 253
50X-RAY DIFFRACTION50chain 'A' and (resid 29 through 42 )A29 - 42
51X-RAY DIFFRACTION51chain 'A' and (resid 43 through 95 )A43 - 95
52X-RAY DIFFRACTION52chain 'A' and (resid 96 through 137 )A96 - 137
53X-RAY DIFFRACTION53chain 'A' and (resid 138 through 154 )A138 - 154
54X-RAY DIFFRACTION54chain 'A' and (resid 155 through 188 )A155 - 188
55X-RAY DIFFRACTION55chain 'A' and (resid 189 through 246 )A189 - 246
56X-RAY DIFFRACTION56chain 'F' and (resid 16 through 29 )F16 - 29
57X-RAY DIFFRACTION57chain 'F' and (resid 30 through 50 )F30 - 50
58X-RAY DIFFRACTION58chain 'F' and (resid 51 through 104 )F51 - 104
59X-RAY DIFFRACTION59chain 'F' and (resid 105 through 124 )F105 - 124
60X-RAY DIFFRACTION60chain 'F' and (resid 125 through 163 )F125 - 163
61X-RAY DIFFRACTION61chain 'F' and (resid 164 through 220 )F164 - 220
62X-RAY DIFFRACTION62chain 'F' and (resid 221 through 238 )F221 - 238
63X-RAY DIFFRACTION63chain 'E' and (resid 157 through 186 )E157 - 186
64X-RAY DIFFRACTION64chain 'E' and (resid 187 through 202 )E187 - 202
65X-RAY DIFFRACTION65chain 'E' and (resid 203 through 211 )E203 - 211
66X-RAY DIFFRACTION66chain 'E' and (resid 212 through 230 )E212 - 230
67X-RAY DIFFRACTION67chain 'E' and (resid 231 through 242 )E231 - 242
68X-RAY DIFFRACTION68chain 'E' and (resid 243 through 253 )E243 - 253
69X-RAY DIFFRACTION69chain 'D' and (resid 29 through 42 )D29 - 42
70X-RAY DIFFRACTION70chain 'D' and (resid 43 through 75 )D43 - 75
71X-RAY DIFFRACTION71chain 'D' and (resid 76 through 95 )D76 - 95
72X-RAY DIFFRACTION72chain 'D' and (resid 96 through 137 )D96 - 137
73X-RAY DIFFRACTION73chain 'D' and (resid 138 through 188 )D138 - 188
74X-RAY DIFFRACTION74chain 'D' and (resid 189 through 246 )D189 - 246
75X-RAY DIFFRACTION75chain 'I' and (resid 16 through 29 )I16 - 29
76X-RAY DIFFRACTION76chain 'I' and (resid 30 through 63 )I30 - 63
77X-RAY DIFFRACTION77chain 'I' and (resid 64 through 81 )I64 - 81
78X-RAY DIFFRACTION78chain 'I' and (resid 82 through 104 )I82 - 104
79X-RAY DIFFRACTION79chain 'I' and (resid 105 through 124 )I105 - 124

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