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- PDB-9atk: BIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by... -

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Basic information

Entry
Database: PDB / ID: 9atk
TitleBIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by Eap4 of S. aureus
Components
  • Cathepsin-G
  • Extracellular Adherence Protein
  • Neutrophil elastase
KeywordsPROTEIN BINDING / PROTEASE INHIBITOR / IMMUNE EVASION
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 / purinergic nucleotide receptor signaling pathway / negative regulation of chemotaxis / acute inflammatory response to antigenic stimulus / negative regulation of T cell activation ...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 / purinergic nucleotide receptor signaling pathway / negative regulation of chemotaxis / acute inflammatory response to antigenic stimulus / negative regulation of T cell activation / positive regulation of leukocyte tethering or rolling / response to yeast / leukocyte migration involved in inflammatory response / negative regulation of interleukin-8 production / caspase binding / negative regulation of chemokine production / Suppression of apoptosis / protein metabolic process / neutrophil activation / positive regulation of platelet aggregation / Interleukin-1 processing / Antimicrobial peptides / cytokine binding / pyroptotic inflammatory response / Activation of Matrix Metalloproteinases / neutrophil-mediated killing of gram-negative bacterium / monocyte chemotaxis / Collagen degradation / extracellular matrix disassembly / angiotensin maturation / defense response to fungus / Metabolism of Angiotensinogen to Angiotensins / Pyroptosis / Purinergic signaling in leishmaniasis infection / phagocytosis / response to UV / transcription repressor complex / phagocytic vesicle / Degradation of the extracellular matrix / serine-type peptidase activity / 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 / protein processing / platelet activation / cytokine-mediated signaling pathway / negative regulation of inflammatory response / cytoplasmic stress granule / intracellular calcium ion homeostasis / specific granule lumen / transcription corepressor activity / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / positive regulation of immune response / azurophil granule lumen / heparin binding / peptidase activity / antibacterial humoral response / cellular response to lipopolysaccharide / collagen-containing extracellular matrix / defense response to Gram-negative bacterium / endopeptidase activity / protease binding / response to lipopolysaccharide / receptor ligand activity / lysosome / defense response to Gram-positive bacterium / defense response to bacterium / immune response / protein phosphorylation / intracellular membrane-bounded organelle / serine-type endopeptidase activity / Neutrophil degranulation / cell surface / negative regulation of transcription by RNA polymerase II / proteolysis / extracellular space / extracellular exosome / extracellular region / membrane / nucleus / plasma membrane / cytoplasm / cytosol
Similarity search - Function
MAP domain / MAP domain / MAP repeat profile. / 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 ...MAP domain / MAP domain / MAP repeat profile. / 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 / 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 Mu50 (bacteria)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.11 Å
AuthorsMishra, N.B. / 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)R35GM140852 United States
CitationJournal: To Be Published
Title: Bifunctional Inhibition of Neutrophil Elastase and Cathepsin-G by Eap4 from S. aureus
Authors: Mishra, N.B. / Geisbrecht, B.V.
History
DepositionFeb 27, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 12, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Neutrophil elastase
D: Neutrophil elastase
C: Extracellular Adherence Protein
E: Cathepsin-G
F: Extracellular Adherence Protein
G: Neutrophil elastase
H: Cathepsin-G
I: Extracellular Adherence Protein
B: Cathepsin-G
J: Neutrophil elastase
K: Cathepsin-G
L: Extracellular Adherence Protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)250,34024
Polymers244,21012
Non-polymers6,13012
Water13,818767
1
A: Neutrophil elastase
C: Extracellular Adherence Protein
B: Cathepsin-G
hetero molecules


Theoretical massNumber of molelcules
Total (without water)62,5936
Polymers61,0533
Non-polymers1,5403
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5830 Å2
ΔGint10 kcal/mol
Surface area24310 Å2
MethodPISA
2
D: Neutrophil elastase
E: Cathepsin-G
F: Extracellular Adherence Protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)62,7396
Polymers61,0533
Non-polymers1,6873
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6130 Å2
ΔGint14 kcal/mol
Surface area24630 Å2
MethodPISA
3
G: Neutrophil elastase
H: Cathepsin-G
I: Extracellular Adherence Protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)62,5936
Polymers61,0533
Non-polymers1,5403
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5880 Å2
ΔGint6 kcal/mol
Surface area24750 Å2
MethodPISA
4
J: Neutrophil elastase
K: Cathepsin-G
L: Extracellular Adherence Protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)62,4156
Polymers61,0533
Non-polymers1,3623
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6010 Å2
ΔGint13 kcal/mol
Surface area24050 Å2
MethodPISA
Unit cell
Length a, b, c (Å)82.207, 85.527, 89.536
Angle α, β, γ (deg.)82.77, 85.23, 83.60
Int Tables number1
Space group name H-MP1

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Components

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Protein , 3 types, 12 molecules ADGJCFILEHBK

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


Mass: 23318.982 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / Cell: Neutrophil / References: UniProt: P08246, leukocyte elastase
#2: Protein
Extracellular Adherence Protein / Protein map


Mass: 12336.466 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus subsp. aureus Mu50 (bacteria)
Gene: map, SAV1938 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q99QS1
#3: Protein
Cathepsin-G


Mass: 25397.131 Da / Num. of mol.: 4 / Fragment: C-terminal truncation (UNP residues 21-243) / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / Cell: Neutrophil / References: UniProt: P08311

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Sugars , 4 types, 12 molecules

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


Type: oligosaccharide / Mass: 732.682 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1221m-1a_1-5]/1-1-2-3/a4-b1_a6-d1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE
#5: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}LINUCSPDB-CARE
#6: 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.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-ROHGlycam 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
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE
#7: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 1 types, 767 molecules

#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 767 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 2.54 Å3/Da / Density % sol: 51.48 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 0.1 M sodium citrate (pH 5.5) 12% (w/v) PEG-6K

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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: Mar 2, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.1→50 Å / Num. obs: 124283 / % possible obs: 90.4 % / Redundancy: 2.8 % / CC1/2: 0.966 / CC star: 0.991 / Rmerge(I) obs: 0.168 / Rpim(I) all: 0.111 / Rrim(I) all: 0.202 / Χ2: 1.005 / Net I/σ(I): 7.1 / Num. measured all: 347150
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2CC starRpim(I) allRrim(I) allΧ2% possible all
2.1-2.182.10.528120400.3860.7470.4320.6850.90787
2.18-2.262.20.455123880.6150.8730.3550.5790.97790.2
2.26-2.372.30.386124130.610.8710.2910.4861.01590.5
2.37-2.492.50.312121140.8040.9440.230.3890.96888
2.49-2.652.60.275116950.8730.9660.1950.3390.98885.2
2.65-2.852.80.479129970.0180.1860.3260.580.98294.5
2.85-3.1430.234128920.9080.9760.1550.2811.04393.7
3.14-3.593.30.189124080.9450.9860.1220.2250.97490.3
3.59-4.523.50.121125540.9740.9940.0760.1431.0991.3
4.52-503.50.11127820.9210.9790.070.131.01392.9

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
HKL-2000data scaling
HKL-2000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.11→47.89 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 0.18 / Phase error: 24.58 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2325 1860 1.59 %
Rwork0.1786 --
obs0.1795 117167 84.83 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.11→47.89 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16816 0 406 767 17989
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00817526
X-RAY DIFFRACTIONf_angle_d0.90523694
X-RAY DIFFRACTIONf_dihedral_angle_d14.6826674
X-RAY DIFFRACTIONf_chiral_restr0.0592748
X-RAY DIFFRACTIONf_plane_restr0.0093048
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.11-2.170.28741120.24327098X-RAY DIFFRACTION68
2.17-2.230.28691250.22818092X-RAY DIFFRACTION77
2.23-2.30.26991520.21188381X-RAY DIFFRACTION81
2.3-2.380.23771440.20118628X-RAY DIFFRACTION82
2.38-2.480.26671380.20288540X-RAY DIFFRACTION82
2.48-2.590.30291270.20827985X-RAY DIFFRACTION76
2.59-2.730.27361650.20789286X-RAY DIFFRACTION89
2.73-2.90.2721550.21019579X-RAY DIFFRACTION92
2.9-3.120.28031660.19639640X-RAY DIFFRACTION92
3.12-3.440.26211470.18379490X-RAY DIFFRACTION91
3.44-3.940.20941380.1568924X-RAY DIFFRACTION85
3.94-4.960.17061550.138510057X-RAY DIFFRACTION96
4.96-47.890.1931360.16669607X-RAY DIFFRACTION92
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
13.54430.4323-0.02331.81620.00121.91360.01290.0485-0.040.0936-0.06490.28240.1843-0.37930.04480.2485-0.04240.03040.2088-0.04750.239-24.4569-9.666622.9347
23.6026-0.94760.38571.5364-0.07143.6766-0.01250.22660.2272-0.2766-0.0295-0.13030.1153-0.15950.13430.2633-0.02850.05110.1865-0.03590.2277-13.4131-10.521714.3058
32.7376-0.1421-1.13991.25490.11561.615-0.10020.0012-0.10390.0052-0.095-0.18910.16810.13630.13630.3111-0.01550.03060.15430.00370.1655-9.2923-12.446618.5734
42.0005-0.4040.60022.8468-0.52323.8286-0.1921-0.16110.3830.0995-0.08510.5445-0.601-0.58590.20220.33560.0553-0.06670.24-0.11130.3186-10.551728.807479.7974
55.3095-1.52952.31614.8501-2.33823.044-0.3298-0.7092-0.80340.80570.1710.4250.208-1.1846-0.00370.60840.18760.03610.598-0.23480.5707-19.344330.215689.4087
62.3099-0.7008-0.66432.97691.14853.4991-0.17730.32150.6362-0.039-0.23460.2737-0.5748-0.23870.09810.42850.0509-0.15520.1567-0.03060.3759-7.323333.381572.8202
74.30711.2723-0.41512.0262-1.53212.6812-0.2441-0.21210.47830.3822-0.14410.0944-0.76060.23510.29910.4713-0.136-0.11630.23010.0220.36248.621232.088883.2208
83.2332-1.50760.04381.03991.26374.3316-0.0693-0.3997-0.21740.1187-0.1350.096-0.33540.04250.05780.31-0.0136-0.03410.19140.01280.20161.564921.227785.5911
92.9521-0.40330.45773.1121-0.05111.4157-0.0192-0.3675-0.05480.3722-0.2446-0.1966-0.31180.13870.1220.3157-0.0815-0.07390.251-0.02570.14163.122121.442384.253
103.0973-0.30950.35952.3146-1.65723.17670.16850.2350.6689-0.1576-0.5928-0.0831-0.61780.4750.27760.4889-0.0515-0.10310.20610.02380.29652.660134.612671.8268
116.95530.59932.67246.18911.81754.81180.1815-0.4963-0.1128-0.0136-0.25690.28070.1527-0.3458-0.01770.2153-0.00340.05210.13330.03360.176-9.040820.457534.5888
120.27241.03230.30067.57322.38760.7354-0.1060.00590.5405-1.1946-0.31950.1307-0.4262-0.07720.43510.38140.0697-0.02120.2988-0.06610.3806-18.57513.734623.7651
135.870.6167-0.8362.29610.13810.8797-0.06250.26680.0418-0.21150.1203-0.1009-0.0086-0.0521-0.07660.3007-0.00540.01040.1843-0.02730.1952-1.312314.663525.7502
148.77290.8738-3.58073.0739-0.26621.7928-0.0588-1.4854-0.35910.6336-0.2870.08570.11120.42520.18510.3919-0.03310.03670.3007-0.07830.2186-10.20186.658335.1521
152.39351.04190.85615.79521.99392.70390.0319-0.2259-0.11840.1617-0.20070.2331-0.0415-0.1680.19290.2393-0.01660.03980.17480.01040.1548-9.85587.410429.5143
164.20590.43160.49972.63340.60662.951-0.1156-0.0649-0.15850.0252-0.29540.55830.0784-0.57230.23460.2327-0.04760.04320.274-0.10630.3752-25.4115-15.495862.964
176.7927-0.22120.35382.44951.24262.6855-0.0861-0.8285-0.03850.2818-0.13080.36530.2065-0.39460.26420.3059-0.04620.09050.2736-0.02380.3347-24.2083-16.104667.6515
182.39570.81831.45820.32780.69841.72080.057-0.3589-0.60880.95690.02140.53980.117-1.150.17040.4494-0.11460.25150.57370.09330.6626-30.4297-23.22871.5223
191.1969-0.0834-0.21161.1704-0.25240.5225-0.29760.3941-1.1943-0.1722-0.25740.6190.6507-0.32610.00420.3278-0.27260.130.4098-0.42710.7428-23.2186-26.495453.9042
206.9713-0.65390.07222.41821.06363.4971-0.19450.7568-0.1589-0.2883-0.0357-0.0655-0.1148-0.04070.15290.3127-0.09070.00140.2938-0.04340.2192-13.515-13.487751.6433
213.70950.9306-0.1335.0617-1.76774.5849-0.23620.1612-0.774-0.10270.12840.09020.4462-0.42460.06260.2934-0.00760.06630.179-0.07730.3645-15.6175-22.94459.1216
227.25430.93870.46134.4688-2.36872.00340.23650.05710.33380.0252-0.23040.6714-0.2002-0.6231-0.31330.2076-0.0048-0.0320.2458-0.10930.2517-15.51970.607669.0361
231.26221.63971.20427.36422.56531.53590.086-0.11860.0240.0929-0.35630.35860.2177-0.22760.26530.20370.00520.00860.2963-0.0360.193-15.00751.291971.1087
244.3705-0.74760.55253.3163-1.31370.6019-0.1113-0.3445-0.13420.40550.1408-0.15010.0757-0.0476-0.04880.2082-0.0216-0.02660.2169-0.04770.1236-3.4317-1.985974.0059
252.84320.05110.80985.0780.35131.24590.05240.25370.1201-0.3629-0.14970.2682-0.2071-0.06450.09430.2576-0.0097-0.01110.2108-0.00130.1313-7.51659.125368.4907
262.9974-1.4527-0.54493.5695-0.64161.9135-0.0472-0.1387-0.6208-0.1835-0.4071-0.43170.55960.83380.14490.43380.2080.12360.5020.22710.600127.2544-21.150681.0614
275.2929-0.9109-0.94622.99480.26773.9196-0.1072-0.6084-0.81120.252-0.04250.07740.15510.07330.11830.25260.05140.06180.32470.18850.361616.6682-15.141788.1778
283.751-0.57180.08461.7416-0.34673.5978-0.0126-0.2755-0.61860.0261-0.17170.09260.3621-0.02130.12750.27270.00650.07330.26350.08890.36712.5465-15.365183.2544
293.0752.9941.22114.22970.3141.3858-0.16371.1096-0.2359-0.41270.2861-0.56060.16270.859-0.04810.3114-0.01660.06880.59490.02950.3247.566319.604348.7209
306.29150.9887-1.47994.0308-0.73414.6318-0.027-0.5269-0.04440.1483-0.1555-0.31460.20130.20990.03740.18080.003-0.01190.28860.03890.275640.414823.763765.3237
317.6827-0.24320.39943.2493-0.53183.1620.0487-0.75540.33890.32530.0294-0.0931-0.08650.0344-0.14280.2846-0.0242-0.0050.27390.03960.220541.034124.11164.8006
321.9543-1.2251-0.62241.4195-0.61342.8840.0228-0.25460.7090.16640.0653-0.5022-0.15020.5178-0.09240.2779-0.1258-0.0170.38950.02460.602849.243231.885861.1299
330.40840.89530.04685.75480.60610.8458-0.16630.37380.6684-0.50480.52960.4945-0.5466-0.3434-0.23060.39920.05040.05270.61810.28610.564633.66331.196745.3708
343.5469-4.50040.84138.75222.36384.17220.1137-0.2334-0.43210.5559-0.58580.48540.909-0.46620.52660.4181-0.02230.04660.3977-0.03950.368242.11459.141954.5967
354.68840.58452.06553.66690.41862.57440.23120.74720.2464-0.3365-0.26440.5327-0.2974-0.2323-0.05820.2912-0.0128-0.02130.44850.14630.331825.253223.890347.4986
362.33810.46941.05491.21650.08941.9244-0.13750.4234-0.12940.04550.1850.05820.10780.0482-0.01750.3158-0.04240.01840.49330.06160.30631.334217.114548.1568
373.95820.1088-1.36554.50823.02636.04370.15030.47950.7828-0.1226-0.16210.21890.12480.3585-0.01990.22650.0437-0.00580.32370.16550.273331.893324.68651.305
387.6028-0.87530.51032.7773-1.87982.02230.0655-0.36271.31760.42710.3050.021-0.44870.03810.31360.4103-0.0730.22040.2505-0.01540.931334.919439.475962.8672
391.89540.5782-0.04877.4014-3.2456.85560.18-0.30310.04590.3459-0.468-0.97840.10610.34670.23970.27780.0006-0.02570.37130.14330.356432.51777.908868.7459
401.21571.7703-2.41536.9128-3.23384.79260.0708-0.0981-0.31150.0075-0.0370.0539-0.1172-0.05850.06310.2743-0.0007-0.03070.38130.10280.405530.892112.101465.0769
412.14492.4191-0.5683.19680.18311.6740.078-0.39640.20470.8693-0.8502-0.9432-0.90681.01950.17580.3561-0.1768-0.15690.54530.33840.607733.8374-1.508380.9132
422.9838-2.43481.60386.21870.01371.9066-0.0459-0.34440.2410.9143-0.1462-0.1304-0.21870.08690.22070.2566-0.06730.02220.34820.08220.252324.71599.126674.2945
433.6673-3.4397-1.05866.29950.27441.6809-0.04480.2722-0.3153-0.0458-0.15240.18410.08290.18240.16210.2136-0.04650.03220.29630.03410.203720.54024.059667.9949
440.93691.5075-0.7162.65-0.99480.6449-0.03130.0783-0.041-0.1545-0.243-0.49080.23740.40140.21630.25240.02980.06730.41080.11380.302124.3213-0.086971.4828
452.8615-1.37910.60134.2443-2.58884.3593-0.0224-0.6092-0.08230.4467-0.12791.2339-0.2114-0.30750.05770.2481-0.03160.10550.3318-0.05510.2872-15.751138.408450.55
464.08510.8185-0.14286.06751.02262.631-0.02510.02860.0739-0.2318-0.02670.535-0.0863-0.09950.0260.163-0.001-0.01930.16210.01190.1392-10.961236.51632.9313
473.2409-1.946-3.12584.39171.94565.73510.07490.5156-0.07040.0137-0.21.02750.0491-1.1575-0.06660.2064-0.0013-0.00090.3808-0.01820.4666-22.847538.415438.2204
483.064-0.38840.3422.784-0.63522.47990.02070.00910.5396-0.1713-0.0702-0.1444-0.2150.120.03550.2-0.03640.00030.1604-0.02430.2447-5.39441.818437.2533
493.27121.68470.38963.2629-3.51855.9125-0.2874-0.6045-0.8711-0.33130.0521.06480.9492-0.5818-0.26720.3243-0.0390.11520.29120.03520.4941-17.379926.033646.7552
500.1440.5696-0.22152.5607-0.55151.85750.0799-1.03910.30790.52120.0384-0.45410.11860.5292-0.12120.355-0.0037-0.08220.47-0.08530.24481.836531.883852.7256
513.132-0.92850.40712.76640.76132.8438-0.0482-0.7772-0.44060.35250.0736-0.28450.46920.2686-0.07750.31430.034-0.0240.32350.07210.29182.019428.670647.2455
523.3323-0.45750.41693.37580.02234.0882-0.0506-0.29780.35770.1073-0.0191-0.411-0.150.0897-0.04870.1394-0.020.0130.193-0.02570.19850.021838.462141.554
534.94071.0487-0.91042.4517-0.47233.64-0.04140.1639-0.0373-0.3385-0.1981-0.80650.06470.87750.13980.2974-0.02710.11420.42750.08930.477434.455512.981412.1416
541.40430.43331.13061.52470.12022.35610.3455-1.24710.35080.3061-0.3506-0.3022-0.25990.68550.12730.3902-0.1853-0.00090.5519-0.00310.349529.790316.595626.013
553.17180.90020.12462.21540.05761.66270.33670.35190.8454-0.3798-0.2702-0.2183-0.78390.54050.04220.4568-0.22360.150.39070.07720.611929.12624.471513.3735
566.5824-2.29760.59273.66842.17317.60650.19180.1796-1.3485-0.2532-0.00860.40390.2671-0.4256-0.15890.3966-0.01180.06190.3406-0.0520.467825.26114.11646.4589
576.2557-0.0618-0.52463.3987-1.03433.65930.31820.54720.8589-0.329-0.1553-0.0935-0.6475-0.3561-0.16380.375-0.0045-0.03590.21490.02470.291413.583518.647812.807
585.40140.2466-1.0292.5492-0.3113.29360.225-0.08990.6784-0.4556-0.1488-0.0245-0.58960.29630.09440.3592-0.04210.0260.19330.00830.259520.217217.977115.3272
594.4609-1.0558-0.73053.3746-0.45650.3332-0.2831-0.4549-0.40631.05470.0969-1.38950.31480.48510.04360.28640.0031-0.12040.33040.09430.504432.9104-31.114546.2322
602.9205-1.02370.10162.5367-0.66433.1445-0.07630.146-0.1953-0.5901-0.0814-0.28990.21330.06860.26860.24030.00380.03510.2290.02840.389522.8026-30.399730.7997
614.06070.27711.02361.1835-0.01122.16150.118-0.0732-0.4266-0.3957-0.3764-0.98040.13610.60570.30140.28590.06580.14970.42170.08240.630635.4972-33.154832.4673
622.7665-0.2476-1.33823.62070.38093.2840.01780.3081-0.4178-0.2288-0.08740.0290.2082-0.04140.0230.2127-0.05060.03720.20320.01230.406419.4704-35.288632.3148
635.1825-0.03780.28264.15830.64843.7212-0.0227-0.3210.15510.5584-0.0067-0.2524-0.31140.1035-0.09330.27530.0473-0.02540.21970.04390.29123.5168-26.080648.1754
643.26440.64620.50997.7566-0.03737.9545-0.1036-0.7173-0.29991.1698-0.00490.9870.4636-0.93810.21120.37510.07570.13790.41660.04380.48936.7231-20.460548.1907
653.40140.08330.57024.51190.68422.935-0.2105-0.11060.1660.43380.1059-0.1434-0.3530.15370.080.34290.0299-0.02570.32030.05460.310821.1679-19.871248.493
662.60570.0150.39384.26650.85442.0705-0.1201-0.2059-0.34630.12040.11780.284-0.04180.01290.01860.17050.01090.06590.21940.09080.371915.0753-30.663442.5235
678.6735-0.1831-4.70643.1258-1.82585.7359-0.25360.0111-0.8741-0.0906-0.04830.05890.2641-0.04890.42180.30960.0041-0.01650.26140.03820.321524.4159-12.629327.6908
683.87764.2523-3.22215.5442-5.29896.3638-0.18910.1084-0.53530.1589-0.1025-0.4168-0.3943-0.25540.34050.21770.0117-0.00850.30710.01340.285421.2229-15.52131.5037
691.9053-1.9655-1.40556.72096.97317.5717-0.6604-0.8911-1.134-0.80650.1641-0.14031.26450.1850.23240.57090.0580.16290.28480.11530.542229.3964-4.952115.3495
706.67462.4984-2.50518.3187-2.9675.3299-0.08060.4632-0.3576-0.69080.06470.23110.26380.08620.00630.24450.01840.01340.2255-0.01190.265516.8036-9.314622.9912
715.69674.6274-1.31845.69461.82456.3893-0.35940.13360.6709-0.22320.1289-0.550.08910.7980.16190.22530.0609-0.01170.22830.0220.32795.013-8.411125.9504
726.14975.8026-1.07935.8336-1.79883.2070.3752-0.62580.61370.3793-0.3885-0.2794-0.44690.32870.02210.3180.0053-0.04040.25710.02680.26218.0684-2.273931.5702
734.6909-1.30332.83083.6169-1.24346.27580.4251-0.74660.50280.3801-0.5245-0.4401-0.49370.4079-0.00250.3301-0.1006-0.05880.23540.04370.302225.93771.413630.7003
740.6535-1.57810.04614.8075-1.11342.32390.20890.1006-0.1099-0.2505-0.1461-0.00080.01060.1165-0.12310.3037-0.0086-0.01430.2639-0.00120.256518.97893.298721.1305
752.86093.31310.4876.5148-2.81224.5504-0.0669-1.2363-0.10370.0004-0.3558-0.84120.32050.89510.39090.33590.0411-0.06210.3260.04760.423224.0312-6.197230.2051
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 29 through 137 )
2X-RAY DIFFRACTION2chain 'A' and (resid 138 through 168 )
3X-RAY DIFFRACTION3chain 'A' and (resid 169 through 246 )
4X-RAY DIFFRACTION4chain 'D' and (resid 29 through 83 )
5X-RAY DIFFRACTION5chain 'D' and (resid 84 through 95 )
6X-RAY DIFFRACTION6chain 'D' and (resid 96 through 137 )
7X-RAY DIFFRACTION7chain 'D' and (resid 138 through 154 )
8X-RAY DIFFRACTION8chain 'D' and (resid 155 through 188 )
9X-RAY DIFFRACTION9chain 'D' and (resid 189 through 228 )
10X-RAY DIFFRACTION10chain 'D' and (resid 229 through 246 )
11X-RAY DIFFRACTION11chain 'C' and (resid 371 through 389 )
12X-RAY DIFFRACTION12chain 'C' and (resid 390 through 400 )
13X-RAY DIFFRACTION13chain 'C' and (resid 401 through 427 )
14X-RAY DIFFRACTION14chain 'C' and (resid 428 through 444 )
15X-RAY DIFFRACTION15chain 'C' and (resid 445 through 468 )
16X-RAY DIFFRACTION16chain 'E' and (resid 16 through 63 )
17X-RAY DIFFRACTION17chain 'E' and (resid 64 through 104 )
18X-RAY DIFFRACTION18chain 'E' and (resid 105 through 114 )
19X-RAY DIFFRACTION19chain 'E' and (resid 115 through 141 )
20X-RAY DIFFRACTION20chain 'E' and (resid 142 through 197 )
21X-RAY DIFFRACTION21chain 'E' and (resid 198 through 238 )
22X-RAY DIFFRACTION22chain 'F' and (resid 371 through 380 )
23X-RAY DIFFRACTION23chain 'F' and (resid 381 through 400 )
24X-RAY DIFFRACTION24chain 'F' and (resid 401 through 427 )
25X-RAY DIFFRACTION25chain 'F' and (resid 428 through 468 )
26X-RAY DIFFRACTION26chain 'G' and (resid 29 through 137 )
27X-RAY DIFFRACTION27chain 'G' and (resid 138 through 168 )
28X-RAY DIFFRACTION28chain 'G' and (resid 169 through 246 )
29X-RAY DIFFRACTION29chain 'H' and (resid 16 through 29 )
30X-RAY DIFFRACTION30chain 'H' and (resid 30 through 63 )
31X-RAY DIFFRACTION31chain 'H' and (resid 64 through 104 )
32X-RAY DIFFRACTION32chain 'H' and (resid 105 through 124 )
33X-RAY DIFFRACTION33chain 'H' and (resid 125 through 141 )
34X-RAY DIFFRACTION34chain 'H' and (resid 142 through 154 )
35X-RAY DIFFRACTION35chain 'H' and (resid 155 through 178 )
36X-RAY DIFFRACTION36chain 'H' and (resid 179 through 197 )
37X-RAY DIFFRACTION37chain 'H' and (resid 198 through 228 )
38X-RAY DIFFRACTION38chain 'H' and (resid 229 through 238 )
39X-RAY DIFFRACTION39chain 'I' and (resid 371 through 380 )
40X-RAY DIFFRACTION40chain 'I' and (resid 381 through 393 )
41X-RAY DIFFRACTION41chain 'I' and (resid 394 through 400 )
42X-RAY DIFFRACTION42chain 'I' and (resid 401 through 416 )
43X-RAY DIFFRACTION43chain 'I' and (resid 417 through 444 )
44X-RAY DIFFRACTION44chain 'I' and (resid 445 through 468 )
45X-RAY DIFFRACTION45chain 'B' and (resid 16 through 29 )
46X-RAY DIFFRACTION46chain 'B' and (resid 30 through 63 )
47X-RAY DIFFRACTION47chain 'B' and (resid 64 through 81 )
48X-RAY DIFFRACTION48chain 'B' and (resid 82 through 141 )
49X-RAY DIFFRACTION49chain 'B' and (resid 142 through 154 )
50X-RAY DIFFRACTION50chain 'B' and (resid 155 through 168 )
51X-RAY DIFFRACTION51chain 'B' and (resid 169 through 197 )
52X-RAY DIFFRACTION52chain 'B' and (resid 198 through 238 )
53X-RAY DIFFRACTION53chain 'J' and (resid 29 through 95 )
54X-RAY DIFFRACTION54chain 'J' and (resid 96 through 117 )
55X-RAY DIFFRACTION55chain 'J' and (resid 118 through 154 )
56X-RAY DIFFRACTION56chain 'J' and (resid 155 through 168 )
57X-RAY DIFFRACTION57chain 'J' and (resid 169 through 188 )
58X-RAY DIFFRACTION58chain 'J' and (resid 189 through 246 )
59X-RAY DIFFRACTION59chain 'K' and (resid 16 through 29 )
60X-RAY DIFFRACTION60chain 'K' and (resid 30 through 63 )
61X-RAY DIFFRACTION61chain 'K' and (resid 64 through 81 )
62X-RAY DIFFRACTION62chain 'K' and (resid 82 through 124 )
63X-RAY DIFFRACTION63chain 'K' and (resid 125 through 163 )
64X-RAY DIFFRACTION64chain 'K' and (resid 164 through 178 )
65X-RAY DIFFRACTION65chain 'K' and (resid 179 through 197 )
66X-RAY DIFFRACTION66chain 'K' and (resid 198 through 238 )
67X-RAY DIFFRACTION67chain 'L' and (resid 371 through 380 )
68X-RAY DIFFRACTION68chain 'L' and (resid 381 through 393 )
69X-RAY DIFFRACTION69chain 'L' and (resid 394 through 400 )
70X-RAY DIFFRACTION70chain 'L' and (resid 401 through 416 )
71X-RAY DIFFRACTION71chain 'L' and (resid 417 through 425 )
72X-RAY DIFFRACTION72chain 'L' and (resid 426 through 435 )
73X-RAY DIFFRACTION73chain 'L' and (resid 436 through 444 )
74X-RAY DIFFRACTION74chain 'L' and (resid 445 through 456 )
75X-RAY DIFFRACTION75chain 'L' and (resid 457 through 468 )

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