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- PDB-5wux: TNFalpha-certolizumab Fab -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5wux
TitleTNFalpha-certolizumab Fab
Components
  • Tumor necrosis factor alpha
  • heavy
  • light
KeywordsIMMUNE SYSTEM / antibody
Function / homology
Function and homology information


regulation of multicellular organismal process / regulation of secretion / negative regulation of L-glutamate import across plasma membrane / negative regulation of bile acid secretion / response to Gram-negative bacterium / positive regulation of neutrophil activation / positive regulation of fractalkine production / negative regulation of branching involved in lung morphogenesis / positive regulation of interleukin-33 production / positive regulation of blood microparticle formation ...regulation of multicellular organismal process / regulation of secretion / negative regulation of L-glutamate import across plasma membrane / negative regulation of bile acid secretion / response to Gram-negative bacterium / positive regulation of neutrophil activation / positive regulation of fractalkine production / negative regulation of branching involved in lung morphogenesis / positive regulation of interleukin-33 production / positive regulation of blood microparticle formation / positive regulation of chronic inflammatory response to antigenic stimulus / response to 3,3',5-triiodo-L-thyronine / positive regulation of protein transport / positive regulation of leukocyte adhesion to arterial endothelial cell / positive regulation of vitamin D biosynthetic process / positive regulation of translational initiation by iron / regulation of membrane lipid metabolic process / regulation of endothelial cell apoptotic process / chronic inflammatory response to antigenic stimulus / response to macrophage colony-stimulating factor / regulation of branching involved in salivary gland morphogenesis / negative regulation of protein-containing complex disassembly / positive regulation of humoral immune response mediated by circulating immunoglobulin / positive regulation of hair follicle development / negative regulation of myelination / response to gold nanoparticle / negative regulation of vascular wound healing / negative regulation of cytokine production involved in immune response / regulation of biological quality / negative regulation of amyloid-beta clearance / positive regulation of interleukin-18 production / inflammatory response to wounding / death receptor agonist activity / positive regulation of action potential / TNF signaling / epithelial cell proliferation involved in salivary gland morphogenesis / toll-like receptor 3 signaling pathway / negative regulation of D-glucose import / leukocyte migration involved in inflammatory response / vascular endothelial growth factor production / embryonic digestive tract development / positive regulation of fever generation / response to fructose / positive regulation of neuroinflammatory response / positive regulation of synoviocyte proliferation / positive regulation of calcineurin-NFAT signaling cascade / necroptotic signaling pathway / positive regulation of mononuclear cell migration / leukocyte tethering or rolling / positive regulation of hepatocyte proliferation / negative regulation of myoblast differentiation / positive regulation of protein-containing complex disassembly / regulation of establishment of endothelial barrier / endothelial cell apoptotic process / negative regulation of oxidative phosphorylation / cellular response to toxic substance / positive regulation of protein localization to cell surface / macrophage activation involved in immune response / negative regulation of systemic arterial blood pressure / positive regulation of osteoclast differentiation / tumor necrosis factor receptor binding / positive regulation of heterotypic cell-cell adhesion / positive regulation of macrophage derived foam cell differentiation / positive regulation of cytokine production involved in inflammatory response / regulation of immunoglobulin production / TNFR1-mediated ceramide production / negative regulation of mitotic cell cycle / positive regulation of programmed cell death / positive regulation of podosome assembly / positive regulation of membrane protein ectodomain proteolysis / positive regulation of chemokine (C-X-C motif) ligand 2 production / regulation of fat cell differentiation / regulation of canonical NF-kappaB signal transduction / response to L-glutamate / positive regulation of extrinsic apoptotic signaling pathway / positive regulation of leukocyte adhesion to vascular endothelial cell / TNFR1-induced proapoptotic signaling / regulation of developmental process / regulation of metabolic process / negative regulation of bicellular tight junction assembly / regulation of reactive oxygen species metabolic process / positive regulation of DNA biosynthetic process / negative regulation of heart rate / positive regulation of amyloid-beta formation / negative regulation of viral genome replication / response to isolation stress / negative regulation of fat cell differentiation / regulation of synapse organization / negative regulation of endothelial cell proliferation / positive regulation of JUN kinase activity / Interleukin-10 signaling / positive regulation of MAP kinase activity / negative regulation of interleukin-6 production / humoral immune response / negative regulation of apoptotic signaling pathway / negative regulation of blood vessel endothelial cell migration / positive regulation of glial cell proliferation / extrinsic apoptotic signaling pathway via death domain receptors / negative regulation of lipid storage / cell surface receptor signaling pathway via JAK-STAT
Similarity search - Function
Tumour necrosis factor alpha / Tumour necrosis factor / Tumour necrosis factor, conserved site / Tumor necrosis factor (TNF) homology domain (THD) signature. / Tumour necrosis factor family. / TNF(Tumour Necrosis Factor) family / Jelly Rolls - #40 / Tumour necrosis factor domain / Tumor necrosis factor (TNF) homology domain (THD) profile. / Tumour necrosis factor-like domain superfamily ...Tumour necrosis factor alpha / Tumour necrosis factor / Tumour necrosis factor, conserved site / Tumor necrosis factor (TNF) homology domain (THD) signature. / Tumour necrosis factor family. / TNF(Tumour Necrosis Factor) family / Jelly Rolls - #40 / Tumour necrosis factor domain / Tumor necrosis factor (TNF) homology domain (THD) profile. / Tumour necrosis factor-like domain superfamily / Jelly Rolls / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
Tumor necrosis factor / Tumor necrosis factor
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 Å
AuthorsHeo, Y.S. / Lee, J.U.
CitationJournal: Int J Mol Sci / Year: 2017
Title: Molecular Basis for the Neutralization of Tumor Necrosis Factor alpha by Certolizumab Pegol in the Treatment of Inflammatory Autoimmune Diseases
Authors: Lee, J.U. / Shin, W. / Son, J.Y. / Yoo, K.Y. / Heo, Y.S.
History
DepositionDec 21, 2016Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jun 7, 2017Provider: repository / Type: Initial release
Revision 1.1Oct 23, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: heavy
B: light
C: heavy
D: light
H: heavy
L: light
E: Tumor necrosis factor alpha
F: Tumor necrosis factor alpha
G: Tumor necrosis factor alpha


Theoretical massNumber of molelcules
Total (without water)194,0989
Polymers194,0989
Non-polymers00
Water00
1
A: heavy
B: light
F: Tumor necrosis factor alpha


Theoretical massNumber of molelcules
Total (without water)64,6993
Polymers64,6993
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: heavy
D: light
G: Tumor necrosis factor alpha


Theoretical massNumber of molelcules
Total (without water)64,6993
Polymers64,6993
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
H: heavy
L: light
E: Tumor necrosis factor alpha


Theoretical massNumber of molelcules
Total (without water)64,6993
Polymers64,6993
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)148.592, 207.219, 112.631
Angle α, β, γ (deg.)90.00, 118.81, 90.00
Int Tables number5
Space group name H-MC121

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Components

#1: Antibody heavy


Mass: 23905.816 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human)
Production host: Escherichia coli-Pichia pastoris shuttle vector pPpB1GAP_S (others)
#2: Antibody light


Mass: 23423.004 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human)
Production host: Escherichia coli-Pichia pastoris shuttle vector pPpARG4 (others)
#3: Protein Tumor necrosis factor alpha


Mass: 17370.658 Da / Num. of mol.: 3 / Fragment: UNP residues 76-232
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TNF
Production host: Escherichia coli-Pichia pastoris shuttle vector pPpARG4 (others)
References: UniProt: C1K3N5, UniProt: P01375*PLUS
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: 3.91 Å3/Da / Density % sol: 68.57 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 0.1M 3-(cyclohexylamino)-1-propanesulfonic acid pH10.2, 0.2M lithium sulfate, 1.5M ammonium sulfate

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: PAL/PLS / Beamline: 7A (6B, 6C1) / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Dec 16, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.9→30 Å / Num. obs: 63355 / % possible obs: 95.2 % / Redundancy: 2.9 % / Net I/σ(I): 19.5

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.9→30 Å / SU ML: 0.46 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 30.66
RfactorNum. reflection% reflection
Rfree0.2663 3216 5.08 %
Rwork0.2261 --
obs0.2281 63355 95.1 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.9→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12793 0 0 0 12793
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00613107
X-RAY DIFFRACTIONf_angle_d1.27817816
X-RAY DIFFRACTIONf_dihedral_angle_d18.3654677
X-RAY DIFFRACTIONf_chiral_restr0.0472001
X-RAY DIFFRACTIONf_plane_restr0.0062276
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8888-2.93190.4461270.37492459X-RAY DIFFRACTION92
2.9319-2.97770.3631270.32232700X-RAY DIFFRACTION97
2.9777-3.02650.33531450.27932664X-RAY DIFFRACTION97
3.0265-3.07860.33761220.27172651X-RAY DIFFRACTION97
3.0786-3.13450.29281280.25672698X-RAY DIFFRACTION97
3.1345-3.19480.30731500.24462641X-RAY DIFFRACTION97
3.1948-3.25990.32861400.26932652X-RAY DIFFRACTION97
3.2599-3.33070.32821500.27812601X-RAY DIFFRACTION95
3.3307-3.40810.36711470.33062512X-RAY DIFFRACTION92
3.4081-3.49320.36391450.35682442X-RAY DIFFRACTION90
3.4932-3.58750.33971650.27382595X-RAY DIFFRACTION95
3.5875-3.69290.37921370.2972627X-RAY DIFFRACTION95
3.6929-3.81190.36431390.27562542X-RAY DIFFRACTION93
3.8119-3.94790.32651280.31492444X-RAY DIFFRACTION89
3.9479-4.10560.28051300.2212579X-RAY DIFFRACTION92
4.1056-4.2920.23361480.19862533X-RAY DIFFRACTION94
4.292-4.51770.21111390.17112641X-RAY DIFFRACTION95
4.5177-4.79980.20991470.16542582X-RAY DIFFRACTION94
4.7998-5.16880.17891390.16292670X-RAY DIFFRACTION97
5.1688-5.68610.22411430.17692707X-RAY DIFFRACTION98
5.6861-6.50230.23391320.20652755X-RAY DIFFRACTION99
6.5023-8.16750.2561600.20482732X-RAY DIFFRACTION99
8.1675-31.0540.19461280.19282712X-RAY DIFFRACTION96
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)
10.1849-0.05430.36140.147-0.12830.16480.11620.03440.22090.2507-0.3158-0.148-0.52510.219300.51-0.1919-0.16390.9314-0.01920.932-17.681927.90671.3629
20.10670.0921-0.21020.6581-0.37990.0656-0.16760.1414-0.02450.2965-0.0314-0.1837-0.53720.379900.1963-0.2059-0.14921.249-0.09180.6406-12.554420.15732.8916
3-0.01390.101-0.1022-0.0219-0.0543-0.0069-0.10380.0642-0.00610.2856-0.12810.0373-0.24220.701900.3871-0.2275-0.0561.16670.05030.6643-10.9421.3974-6.6498
4-0.09850.3883-0.236-0.2588-0.26220.03490.7219-0.19540.058-0.6697-0.6141-0.1158-1.5610.5227-0-0.7316-0.4508-0.28630.9576-0.08090.5768-21.02129.905-16.328
50.06220.2083-0.18760.4398-0.28820.0677-0.3264-0.089-0.05060.23570.0617-0.1261-0.2117-0.049-00.5036-0.18270.08670.4024-0.05590.5103-29.433833.6378-27.265
60.21310.1963-0.29330.1485-0.09270.12-0.0372-0.18860.61650.2506-0.4733-0.1054-0.70960.3205-00.7972-0.2171-0.02950.6145-0.17670.7479-24.237442.0554-23.7092
70.0420.0002-0.06140.0849-0.10440.02740.1160.2212-0.2904-0.0477-0.0419-0.03340.16460.34400.4629-0.0168-0.05710.75440.04180.628-29.1753.8443-13.3211
80.1210.5820.46850.69970.23540.6435-0.0314-0.0531-0.105400.0615-0.06510.0170.2162-00.32480.0071-0.04780.4864-0.02410.4411-29.66727.9707-4.6985
9-0.03380.02970.04420.03910.060.0386-0.2481-0.22010.0794-0.48950.636-0.0337-0.14670.3523-00.401-0.2040.00540.62780.0090.4209-37.101312.9238-26.5529
100.3208-0.14950.42210.0152-0.2020.1331-0.2150.05160.1755-0.22220.16270.14330.0382-0.0195-00.4922-0.1450.05180.366-0.05250.487-25.674833.3643-36.9309
110.03610.0482-0.01690.00790.09730.0026-0.10210.1513-0.3995-0.12580.0398-0.51210.2058-0.144-00.542-0.10610.06340.499-0.060.5965-23.486620.8559-40.718
120.0339-0.03190.03620.03440.00450.03090.3317-0.0770.2794-0.00970.3849-0.4741-0.2056-0.1846-00.5778-0.15290.0050.6586-0.07510.7276-33.551920.3153-24.4823
130.3239-0.371-0.1230.53140.06710.20650.05040.03730.1294-0.2736-0.06120.0019-0.1119-0.053100.6163-0.18340.09610.4896-0.00150.5432-25.472127.9311-43.4444
140.65710.95130.1031-0.3419-0.0341.1638-0.1026-0.30110.17890.08170.1114-0.0586-0.1211-0.1508-00.57530.1458-0.01450.3593-0.09770.3951-81.957113.239736.3193
15-0.023-0.02010.05530.0204-0.0023-0.00490.9372-0.2893-0.99720.41270.34920.1415-0.84950.362800.440.48140.47470.96030.36311.0263-102.312-8.61238.029
160.6428-0.6871-0.29190.27960.49290.5485-0.05210.2144-0.1462-0.22510.00120.0314-0.16770.051900.50610.0693-0.02750.3216-0.05730.3244-77.41630.493817.7615
170.2101-0.00880.28350.09260.24390.04220.08890.22390.03280.19130.15190.143-0.0321-0.0671-00.6370.06080.20510.7120.14910.7336-109.3274-11.433528.6048
180.05870.1872-0.1630.4177-0.18860.3836-0.16250.2789-0.15630.08710.36750.0747-0.0238-0.013800.5505-0.02460.01010.52870.02930.7788-109.519-8.355623.3811
190.19010.01780.24810.0609-0.13170.1676-0.10470.3205-0.0146-0.03090.20750.65080.0386-0.1474-00.757-0.09010.11890.77330.03421.3417-117.0646-15.823422.6518
20-0.05030.01990.02090.12640.2710.1398-0.13380.2461-0.19120.2572-0.0506-0.17310.16880.596800.63520.18670.04960.79170.13480.6053-23.3864-44.254236.6718
210.1857-0.4160.62720.6138-0.33570.1968-0.071-0.07440.02620.18150.01640.1507-0.02520.090400.61480.16690.05360.82320.01190.4531-31.1712-35.722839.7434
22-0.0006-0.1131-0.29680.22310.23860.30870.0638-0.0816-0.16010.0627-0.11750.13590.03310.15400.52260.1820.0390.7640.00550.4529-30.7589-38.870536.0293
23-0.2533-0.1479-0.11440.3163-0.07390.04240.1649-0.5024-0.6002-0.2283-0.3861-0.2644-0.72360.5356-00.53060.17740.18850.75310.22210.7897-17.395-59.57825.192
24-0.03960.02360.02-0.03150.00480.03910.13960.3837-0.10210.1811-0.1078-0.1182-0.36860.2732-00.87960.05630.16640.82160.01290.8148-15.1597-52.305323.3469
250.1349-0.18470.05120.11410.12060.11980.1357-0.0571-0.6049-0.1627-0.1211-0.45560.09040.5282-00.78110.16410.2060.93450.04090.9305-20.3143-55.981218.2437
26-0.0630.0472-0.11140.01260.0004-0.06670.4280.09340.0601-1.01480.2959-0.05050.0525-0.2987-00.70720.39941.15391.00260.46860.9561-10.602-54.78319.519
270.39070.2760.1570.43540.11910.0331-0.1031-0.0671-0.1137-0.3029-0.08130.2931-0.2626-0.1297-00.58960.2852-0.00480.5492-0.07630.4534-44.0744-35.850618.7688
280.13750.13010.330.37160.59480.21960.1469-0.0502-0.0509-0.11930.04240.07910.02490.0257-00.50520.19650.02640.5803-0.02670.4037-36.9625-29.541618.2429
29-0.2493-0.3051-0.1460.3517-0.17680.0004-0.0402-0.2034-0.2844-0.13450.0260.2158-0.26330.104600.60.18440.07240.6672-0.02820.4966-38.812-36.045621.3413
300.02640.09710.11360.24980.3782-0.12980.4093-0.075-0.7496-0.8649-0.00450.56140.19810.494501.10380.56780.23941.0257-0.18880.6681-20.5295-59.50739.5592
310.0695-0.02670.0742-0.00490.07440.0483-0.50010.25420.1687-0.32790.1692-0.4380.5875-0.117901.05190.24170.12740.5873-0.05160.5043-26.516-62.5497.749
32-0.2272-0.08060.07320.0051-0.1123-0.06320.2378-0.23680.0965-0.44270.0842-0.18490.16980.210201.09160.24860.13140.9573-0.11130.7824-23.0499-62.000911.9787
330.0266-0.0417-0.0595-0.0247-0.05310.0271-0.1151-0.353-0.1596-0.54710.98740.60650.71390.4954-01.43580.4592-0.0930.9071-0.28771.1019-24.4746-67.59780.4995
34-0.09420.14510.06-0.0309-0.0206-0.0438-0.3656-0.57980.6869-0.258-0.25870.6075-0.11730.20400.65260.1852-0.19670.895-0.26510.5773-43.062116.666619.5667
35-0.0093-0.00620.0086-0.00210.00420.0351-0.0329-0.039-0.1492-0.00030.0045-0.06010.14-0.0076-00.4921-0.9021-2.61980.6015-0.9963-2.4579-41.44218.67826.062
360.2883-0.2932-0.15980.21670.1070.0588-0.15140.1085-0.0847-0.05340.3859-0.1159-0.26510.4366-00.5771-0.0202-0.0970.7674-0.06510.356-36.431712.586621.1183
370.00880.0211-0.0114-0.0357-0.05360.0096-0.38470.386-0.3465-1.2115-0.2467-0.45140.14460.2422-00.80910.0987-0.02590.8841-0.0130.4912-46.6776-0.7939-1.1372
38-0.04050.02310.0268-0.0573-0.0043-0.0394-0.11780.04030.03140.05030.1080.05120.02030.4466-00.39330.0028-0.05940.7141-0.06630.4506-29.73827.187915.139
390.04070.01360.0290.02650.03190.0547-0.06320.0565-0.0919-0.09120.104-0.06380.1353-0.011900.95540.0389-0.18380.64270.01470.6013-52.781-2.8233.192
400.0197-0.0452-0.14890.0869-0.01820.15950.32390.44450.11530.0527-0.067-0.12370.1120.01600.4643-0.0513-0.02080.6638-0.03430.4868-40.542.812418.4048
410.00270.03-0.0353-0.17310.1826-0.038-0.05880.610.12330.142-0.3446-0.0987-0.13720.1665-00.4265-0.0198-0.17640.8261-0.10910.7504-29.923413.566519.4716
42-00.1642-0.16140.04030.01630.046-0.3374-0.17040.5794-0.1462-0.15420.0332-0.6676-0.289700.35370.0878-0.07320.7463-0.17730.4486-45.04829.475515.554
430.247-0.1259-0.26150.0062-0.03330.1094-0.1754-0.37520.04920.39660.40020.06440.2577-0.387900.52970.15580.02770.5655-0.05520.4019-53.2613-6.699936.4532
44-0.0154-0.09570.0998-0.02380.0083-0.0058-0.0849-0.6793-0.49110.301-0.03850.5248-0.28850.605700.81360.1790.00320.88950.03940.4138-50.6593-8.365339.9722
450.0529-0.11310.1265-0.0096-0.00290.0022-0.5166-0.01340.39890.78420.53790.80750.22240.312100.59950.10670.0220.562-0.17630.4438-54.66674.06241.3174
460.1168-0.0614-0.05-0.04590.0719-0.0350.0004-0.42530.1234-0.0125-0.09510.18440.02470.2751-00.5095-0.0446-0.04740.609-0.07010.5484-49.2231-1.491127.8952
470.030.01750.03280.0070.07330.0072-0.10070.2355-0.45060.04180.4748-0.20590.7435-0.639600.7713-0.0989-0.03430.5578-0.07960.7994-61.8305-9.811510.0759
48-0.0193-0.1853-0.1208-0.13210.0220.001-0.03650.01560.02750.13250.2110.06270.00140.6221-00.52580.01940.02380.2132-0.0220.4719-57.20897.57127.139
490.00040.00590.01190.00250.00690.0361-0.11110.1022-0.3422-0.16120.142-0.0147-0.1055-0.1445-00.95570.20220.080.79190.43280.5811-55.485-12.5848.607
500.0737-0.0066-0.1855-0.02350.0632-0.0223-0.0509-0.2068-0.17320.07770.07830.2074-0.07670.199100.44510.09960.04220.4921-0.03250.4566-48.9716-0.449723.694
510.0089-0.07750.03620.0132-0.0110.017-0.4481-0.6343-0.37630.17940.28710.2649-0.03110.118200.64520.1192-0.050.4239-0.04720.3526-56.35496.739234.7634
520.0739-0.24320.00090.2382-0.16410.22430.2263-0.25980.0060.1605-0.23150.07570.1475-0.211700.38840.05170.05580.5187-0.07080.3941-52.9404-7.226627.5814
530.10830.0992-0.17690.0417-0.032-0.0338-0.1150.309-0.05270.1244-0.3030.4732-0.25210.470900.3875-0.05120.01690.665-0.09840.4185-25.7249-6.076924.8113
54-0.0352-0.1086-0.03510.1933-0.0625-0.00640.58240.0091-0.4460.334-0.599-0.4942-0.2312-0.3337-00.55190.1053-0.1221.10440.01170.5373-23.3989-4.796726.2916
550.29290.05820.12020.17220.0059-0.02620.0015-0.16380.04260.11720.018-0.12740.23790.51900.51760.2366-0.01160.7515-0.03420.3566-31.8591-8.540729.5201
560.0169-0.05730.01330.03880.00170.01670.6009-0.096-0.2716-0.29890.0415-0.22170.8284-0.0988-01.3183-0.06380.01740.8498-0.32311.022-43.4645-19.23295.5843
57-0.00310.022-0.044-0.2064-0.0871-0.0368-0.3007-0.22750.47630.0961-0.02990.10110.1510.135300.61380.25790.00670.6944-0.00220.4023-40.0707-15.830129.6067
580.022-0.00610.01760.0007-0.00240.01640.1117-0.0135-0.0126-0.18180.01160.01890.02290.0467-00.1840.2285-0.27932.0948-0.30390.6986-44.255-12.3092.96
590.0828-0.07820.0388-0.06990.00930.0117-0.005-0.0912-0.0904-0.03680.15950.12520.04410.216900.37450.1381-0.02810.4615-0.04610.3556-40.4725-6.788123.1369
600.08240.1684-0.07740.147-0.3021-0.0332-0.1667-0.0941-0.09540.1250.0972-0.02770.17220.654500.54220.1877-0.05460.8033-0.0620.377-32.8525-9.843823.9283
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'H' and (resid 1 through 33 )
2X-RAY DIFFRACTION2chain 'H' and (resid 34 through 83 )
3X-RAY DIFFRACTION3chain 'H' and (resid 84 through 98 )
4X-RAY DIFFRACTION4chain 'H' and (resid 99 through 162 )
5X-RAY DIFFRACTION5chain 'H' and (resid 163 through 199 )
6X-RAY DIFFRACTION6chain 'H' and (resid 200 through 220 )
7X-RAY DIFFRACTION7chain 'L' and (resid 1 through 18 )
8X-RAY DIFFRACTION8chain 'L' and (resid 19 through 102 )
9X-RAY DIFFRACTION9chain 'L' and (resid 103 through 113 )
10X-RAY DIFFRACTION10chain 'L' and (resid 114 through 139 )
11X-RAY DIFFRACTION11chain 'L' and (resid 140 through 160 )
12X-RAY DIFFRACTION12chain 'L' and (resid 161 through 172 )
13X-RAY DIFFRACTION13chain 'L' and (resid 173 through 213 )
14X-RAY DIFFRACTION14chain 'A' and (resid 1 through 124 )
15X-RAY DIFFRACTION15chain 'A' and (resid 125 through 218 )
16X-RAY DIFFRACTION16chain 'B' and (resid 1 through 113 )
17X-RAY DIFFRACTION17chain 'B' and (resid 114 through 144 )
18X-RAY DIFFRACTION18chain 'B' and (resid 145 through 185 )
19X-RAY DIFFRACTION19chain 'B' and (resid 186 through 212 )
20X-RAY DIFFRACTION20chain 'C' and (resid 1 through 17 )
21X-RAY DIFFRACTION21chain 'C' and (resid 18 through 76 )
22X-RAY DIFFRACTION22chain 'C' and (resid 77 through 111 )
23X-RAY DIFFRACTION23chain 'C' and (resid 112 through 150 )
24X-RAY DIFFRACTION24chain 'C' and (resid 151 through 162 )
25X-RAY DIFFRACTION25chain 'C' and (resid 163 through 180 )
26X-RAY DIFFRACTION26chain 'C' and (resid 181 through 216 )
27X-RAY DIFFRACTION27chain 'D' and (resid 1 through 38 )
28X-RAY DIFFRACTION28chain 'D' and (resid 39 through 75 )
29X-RAY DIFFRACTION29chain 'D' and (resid 76 through 102 )
30X-RAY DIFFRACTION30chain 'D' and (resid 103 through 129 )
31X-RAY DIFFRACTION31chain 'D' and (resid 130 through 158 )
32X-RAY DIFFRACTION32chain 'D' and (resid 159 through 188 )
33X-RAY DIFFRACTION33chain 'D' and (resid 189 through 208 )
34X-RAY DIFFRACTION34chain 'E' and (resid 9 through 27 )
35X-RAY DIFFRACTION35chain 'E' and (resid 28 through 41 )
36X-RAY DIFFRACTION36chain 'E' and (resid 42 through 66 )
37X-RAY DIFFRACTION37chain 'E' and (resid 67 through 75 )
38X-RAY DIFFRACTION38chain 'E' and (resid 76 through 98 )
39X-RAY DIFFRACTION39chain 'E' and (resid 99 through 113 )
40X-RAY DIFFRACTION40chain 'E' and (resid 114 through 126 )
41X-RAY DIFFRACTION41chain 'E' and (resid 127 through 136 )
42X-RAY DIFFRACTION42chain 'E' and (resid 137 through 157 )
43X-RAY DIFFRACTION43chain 'F' and (resid 9 through 27 )
44X-RAY DIFFRACTION44chain 'F' and (resid 28 through 38 )
45X-RAY DIFFRACTION45chain 'F' and (resid 39 through 53 )
46X-RAY DIFFRACTION46chain 'F' and (resid 54 through 66 )
47X-RAY DIFFRACTION47chain 'F' and (resid 67 through 75 )
48X-RAY DIFFRACTION48chain 'F' and (resid 76 through 98 )
49X-RAY DIFFRACTION49chain 'F' and (resid 99 through 113 )
50X-RAY DIFFRACTION50chain 'F' and (resid 114 through 126 )
51X-RAY DIFFRACTION51chain 'F' and (resid 127 through 136 )
52X-RAY DIFFRACTION52chain 'F' and (resid 137 through 157 )
53X-RAY DIFFRACTION53chain 'G' and (resid 9 through 25 )
54X-RAY DIFFRACTION54chain 'G' and (resid 26 through 41 )
55X-RAY DIFFRACTION55chain 'G' and (resid 42 through 66 )
56X-RAY DIFFRACTION56chain 'G' and (resid 67 through 74 )
57X-RAY DIFFRACTION57chain 'G' and (resid 75 through 99 )
58X-RAY DIFFRACTION58chain 'G' and (resid 100 through 113 )
59X-RAY DIFFRACTION59chain 'G' and (resid 114 through 126 )
60X-RAY DIFFRACTION60chain 'G' and (resid 127 through 157 )

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