PDB-5wux: TNFalpha-certolizumab Fab

ID or keywords:

Entry

Database: PDB / ID: 5wux

Title

TNFalpha-certolizumab Fab

Components

Tumor necrosis factor alpha
heavy
light

Keywords

IMMUNE SYSTEM / antibody

Function / homology

Function and homology information

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 / 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 / positive regulation of fractalkine production / : ...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 / 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 / positive regulation of fractalkine production / : / positive regulation of vitamin D biosynthetic process / response to macrophage colony-stimulating factor / positive regulation of leukocyte adhesion to arterial endothelial cell / positive regulation of translational initiation by iron / response to 3,3',5-triiodo-L-thyronine / regulation of membrane lipid metabolic process / regulation of endothelial cell apoptotic process / regulation of branching involved in salivary gland morphogenesis / chronic inflammatory response to antigenic stimulus / negative regulation of protein-containing complex disassembly / response to gold nanoparticle / positive regulation of humoral immune response mediated by circulating immunoglobulin / negative regulation of myosin-light-chain-phosphatase activity / positive regulation of hair follicle development / negative regulation of myelination / death receptor agonist activity / response to isolation stress / negative regulation of vascular wound healing / negative regulation of bicellular tight junction assembly / negative regulation of amyloid-beta clearance / negative regulation of cytokine production involved in immune response / inflammatory response to wounding / cellular response to toxic substance / positive regulation of calcidiol 1-monooxygenase activity / positive regulation of I-kappaB phosphorylation / sequestering of triglyceride / positive regulation of interleukin-18 production / positive regulation of action potential / TNF signaling / positive regulation of protein transport / epithelial cell proliferation involved in salivary gland morphogenesis / toll-like receptor 3 signaling pathway / embryonic digestive tract development / positive regulation of superoxide dismutase activity / leukocyte migration involved in inflammatory response / necroptotic signaling pathway / vascular endothelial growth factor production / positive regulation of calcineurin-NFAT signaling cascade / positive regulation of neuroinflammatory response / leukocyte tethering or rolling / positive regulation of synoviocyte proliferation / response to fructose / positive regulation of fever generation / positive regulation of mononuclear cell migration / negative regulation of myoblast differentiation / negative regulation of glucose import / regulation of establishment of endothelial barrier / endothelial cell apoptotic process / macrophage activation involved in immune response / positive regulation of protein localization to cell surface / TNFR1-mediated ceramide production / negative regulation of oxidative phosphorylation / positive regulation of osteoclast differentiation / positive regulation of cytokine production involved in inflammatory response / tumor necrosis factor receptor binding / negative regulation of systemic arterial blood pressure / positive regulation of extrinsic apoptotic signaling pathway / positive regulation of chemokine (C-X-C motif) ligand 2 production / positive regulation of programmed cell death / regulation of immunoglobulin production / positive regulation of hepatocyte proliferation / positive regulation of heterotypic cell-cell adhesion / positive regulation of protein-containing complex disassembly / positive regulation of podosome assembly / positive regulation of membrane protein ectodomain proteolysis / regulation of canonical NF-kappaB signal transduction / regulation of reactive oxygen species metabolic process / TNFR1-induced proapoptotic signaling / regulation of fat cell differentiation / positive regulation of leukocyte adhesion to vascular endothelial cell / response to L-glutamate / cortical actin cytoskeleton organization / negative regulation of heart rate / positive regulation of amyloid-beta formation / positive regulation of DNA biosynthetic process / negative regulation of viral genome replication / regulation of synapse organization / negative regulation of fat cell differentiation / negative regulation of endothelial cell proliferation / Interleukin-10 signaling / regulation of insulin secretion / positive regulation of cysteine-type endopeptidase activity involved in apoptotic process / negative regulation of interleukin-6 production / phagocytic cup / antiviral innate immune response / negative regulation of apoptotic signaling pathway / humoral immune response / negative regulation of blood vessel endothelial cell migration / negative regulation of lipid storage / skeletal muscle contraction
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.9 Å

Authors

Heo, Y.S. / Lee, J.U.

Citation

Journal: 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

Deposition	Dec 21, 2016	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jun 7, 2017	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5wux.cif.gz	621.6 KB	Display	PDBx/mmCIF format
PDB format	pdb5wux.ent.gz	538 KB	Display	PDB format
PDBx/mmJSON format	5wux.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5wux_validation.pdf.gz	514.4 KB	Display	wwPDB validaton report
Full document	5wux_full_validation.pdf.gz	568.3 KB	Display
Data in XML	5wux_validation.xml.gz	59.5 KB	Display
Data in CIF	5wux_validation.cif.gz	80.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wu/5wux ftp://data.pdbj.org/pub/pdb/validation_reports/wu/5wux	HTTPS FTP

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Related structure data

Related structure data	5wuvC C: citing same article (ref.)
Similar structure data	5veb-1 3re4-d 1b57-d 4llp-d 6mny-d 4llj-d 5xuj-d 6njk-d 4qp8-d 3lrv-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5wuvC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #21 - Sep 2001 Antibodies similarity (1) #60 - Dec 2004 Ubiquitin similarity (2) #202 - Oct 2016 Dipeptidyl Peptidase 4 similarity (1) #214 - Oct 2017 Chimeric Antigen Receptors similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (2) #56 - Aug 2004 Caspases similarity (2)

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

194 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: heavy

B: light

F: Tumor necrosis factor alpha

defined by author
64.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: heavy

D: light

G: Tumor necrosis factor alpha

defined by author
64.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

H: heavy

L: light

E: Tumor necrosis factor alpha

defined by author
64.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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 number	5
Space group name H-M	C121

#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

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.91 Å³/Da / Density % sol: 68.57 %
Crystal grow	Temperature: 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

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: PAL/PLS / Beamline: 7A (6B, 6C1) / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 270 / Detector: CCD / Date: Dec 16, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 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

Name	Version	Classification
PHENIX	1.9_1692	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method 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

	R_factor	Num. reflection	% reflection
R_free	0.2663	3216	5.08 %
R_work	0.2261	-	-
obs	0.2281	63355	95.1 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.9→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12793	0	0	0	12793

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	13107
X-RAY DIFFRACTION	f_angle_d	1.278	17816
X-RAY DIFFRACTION	f_dihedral_angle_d	18.365	4677
X-RAY DIFFRACTION	f_chiral_restr	0.047	2001
X-RAY DIFFRACTION	f_plane_restr	0.006	2276

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.8888-2.9319	0.446	127	0.3749	2459	X-RAY DIFFRACTION	92
2.9319-2.9777	0.363	127	0.3223	2700	X-RAY DIFFRACTION	97
2.9777-3.0265	0.3353	145	0.2793	2664	X-RAY DIFFRACTION	97
3.0265-3.0786	0.3376	122	0.2717	2651	X-RAY DIFFRACTION	97
3.0786-3.1345	0.2928	128	0.2567	2698	X-RAY DIFFRACTION	97
3.1345-3.1948	0.3073	150	0.2446	2641	X-RAY DIFFRACTION	97
3.1948-3.2599	0.3286	140	0.2693	2652	X-RAY DIFFRACTION	97
3.2599-3.3307	0.3282	150	0.2781	2601	X-RAY DIFFRACTION	95
3.3307-3.4081	0.3671	147	0.3306	2512	X-RAY DIFFRACTION	92
3.4081-3.4932	0.3639	145	0.3568	2442	X-RAY DIFFRACTION	90
3.4932-3.5875	0.3397	165	0.2738	2595	X-RAY DIFFRACTION	95
3.5875-3.6929	0.3792	137	0.297	2627	X-RAY DIFFRACTION	95
3.6929-3.8119	0.3643	139	0.2756	2542	X-RAY DIFFRACTION	93
3.8119-3.9479	0.3265	128	0.3149	2444	X-RAY DIFFRACTION	89
3.9479-4.1056	0.2805	130	0.221	2579	X-RAY DIFFRACTION	92
4.1056-4.292	0.2336	148	0.1986	2533	X-RAY DIFFRACTION	94
4.292-4.5177	0.2111	139	0.1711	2641	X-RAY DIFFRACTION	95
4.5177-4.7998	0.2099	147	0.1654	2582	X-RAY DIFFRACTION	94
4.7998-5.1688	0.1789	139	0.1629	2670	X-RAY DIFFRACTION	97
5.1688-5.6861	0.2241	143	0.1769	2707	X-RAY DIFFRACTION	98
5.6861-6.5023	0.2339	132	0.2065	2755	X-RAY DIFFRACTION	99
6.5023-8.1675	0.256	160	0.2048	2732	X-RAY DIFFRACTION	99
8.1675-31.054	0.1946	128	0.1928	2712	X-RAY DIFFRACTION	96

Refinement TLS params.

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

ID	L11 (°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)
1	0.1849	-0.0543	0.3614	0.147	-0.1283	0.1648	0.1162	0.0344	0.2209	0.2507	-0.3158	-0.148	-0.5251	0.2193	0	0.51	-0.1919	-0.1639	0.9314	-0.0192	0.932	-17.6819	27.9067	1.3629
2	0.1067	0.0921	-0.2102	0.6581	-0.3799	0.0656	-0.1676	0.1414	-0.0245	0.2965	-0.0314	-0.1837	-0.5372	0.3799	0	0.1963	-0.2059	-0.1492	1.249	-0.0918	0.6406	-12.5544	20.1573	2.8916
3	-0.0139	0.101	-0.1022	-0.0219	-0.0543	-0.0069	-0.1038	0.0642	-0.0061	0.2856	-0.1281	0.0373	-0.2422	0.7019	0	0.3871	-0.2275	-0.056	1.1667	0.0503	0.6643	-10.94	21.3974	-6.6498
4	-0.0985	0.3883	-0.236	-0.2588	-0.2622	0.0349	0.7219	-0.1954	0.058	-0.6697	-0.6141	-0.1158	-1.561	0.5227	-0	-0.7316	-0.4508	-0.2863	0.9576	-0.0809	0.5768	-21.021	29.905	-16.328
5	0.0622	0.2083	-0.1876	0.4398	-0.2882	0.0677	-0.3264	-0.089	-0.0506	0.2357	0.0617	-0.1261	-0.2117	-0.049	-0	0.5036	-0.1827	0.0867	0.4024	-0.0559	0.5103	-29.4338	33.6378	-27.265
6	0.2131	0.1963	-0.2933	0.1485	-0.0927	0.12	-0.0372	-0.1886	0.6165	0.2506	-0.4733	-0.1054	-0.7096	0.3205	-0	0.7972	-0.2171	-0.0295	0.6145	-0.1767	0.7479	-24.2374	42.0554	-23.7092
7	0.042	0.0002	-0.0614	0.0849	-0.1044	0.0274	0.116	0.2212	-0.2904	-0.0477	-0.0419	-0.0334	0.1646	0.344	0	0.4629	-0.0168	-0.0571	0.7544	0.0418	0.628	-29.175	3.8443	-13.3211
8	0.121	0.582	0.4685	0.6997	0.2354	0.6435	-0.0314	-0.0531	-0.1054	0	0.0615	-0.0651	0.017	0.2162	-0	0.3248	0.0071	-0.0478	0.4864	-0.0241	0.4411	-29.6672	7.9707	-4.6985
9	-0.0338	0.0297	0.0442	0.0391	0.06	0.0386	-0.2481	-0.2201	0.0794	-0.4895	0.636	-0.0337	-0.1467	0.3523	-0	0.401	-0.204	0.0054	0.6278	0.009	0.4209	-37.1013	12.9238	-26.5529
10	0.3208	-0.1495	0.4221	0.0152	-0.202	0.1331	-0.215	0.0516	0.1755	-0.2222	0.1627	0.1433	0.0382	-0.0195	-0	0.4922	-0.145	0.0518	0.366	-0.0525	0.487	-25.6748	33.3643	-36.9309
11	0.0361	0.0482	-0.0169	0.0079	0.0973	0.0026	-0.1021	0.1513	-0.3995	-0.1258	0.0398	-0.5121	0.2058	-0.144	-0	0.542	-0.1061	0.0634	0.499	-0.06	0.5965	-23.4866	20.8559	-40.718
12	0.0339	-0.0319	0.0362	0.0344	0.0045	0.0309	0.3317	-0.077	0.2794	-0.0097	0.3849	-0.4741	-0.2056	-0.1846	-0	0.5778	-0.1529	0.005	0.6586	-0.0751	0.7276	-33.5519	20.3153	-24.4823
13	0.3239	-0.371	-0.123	0.5314	0.0671	0.2065	0.0504	0.0373	0.1294	-0.2736	-0.0612	0.0019	-0.1119	-0.0531	0	0.6163	-0.1834	0.0961	0.4896	-0.0015	0.5432	-25.4721	27.9311	-43.4444
14	0.6571	0.9513	0.1031	-0.3419	-0.034	1.1638	-0.1026	-0.3011	0.1789	0.0817	0.1114	-0.0586	-0.1211	-0.1508	-0	0.5753	0.1458	-0.0145	0.3593	-0.0977	0.3951	-81.9571	13.2397	36.3193
15	-0.023	-0.0201	0.0553	0.0204	-0.0023	-0.0049	0.9372	-0.2893	-0.9972	0.4127	0.3492	0.1415	-0.8495	0.3628	0	0.44	0.4814	0.4747	0.9603	0.3631	1.0263	-102.312	-8.612	38.029
16	0.6428	-0.6871	-0.2919	0.2796	0.4929	0.5485	-0.0521	0.2144	-0.1462	-0.2251	0.0012	0.0314	-0.1677	0.0519	0	0.5061	0.0693	-0.0275	0.3216	-0.0573	0.3244	-77.4163	0.4938	17.7615
17	0.2101	-0.0088	0.2835	0.0926	0.2439	0.0422	0.0889	0.2239	0.0328	0.1913	0.1519	0.143	-0.0321	-0.0671	-0	0.637	0.0608	0.2051	0.712	0.1491	0.7336	-109.3274	-11.4335	28.6048
18	0.0587	0.1872	-0.163	0.4177	-0.1886	0.3836	-0.1625	0.2789	-0.1563	0.0871	0.3675	0.0747	-0.0238	-0.0138	0	0.5505	-0.0246	0.0101	0.5287	0.0293	0.7788	-109.519	-8.3556	23.3811
19	0.1901	0.0178	0.2481	0.0609	-0.1317	0.1676	-0.1047	0.3205	-0.0146	-0.0309	0.2075	0.6508	0.0386	-0.1474	-0	0.757	-0.0901	0.1189	0.7733	0.0342	1.3417	-117.0646	-15.8234	22.6518
20	-0.0503	0.0199	0.0209	0.1264	0.271	0.1398	-0.1338	0.2461	-0.1912	0.2572	-0.0506	-0.1731	0.1688	0.5968	0	0.6352	0.1867	0.0496	0.7917	0.1348	0.6053	-23.3864	-44.2542	36.6718
21	0.1857	-0.416	0.6272	0.6138	-0.3357	0.1968	-0.071	-0.0744	0.0262	0.1815	0.0164	0.1507	-0.0252	0.0904	0	0.6148	0.1669	0.0536	0.8232	0.0119	0.4531	-31.1712	-35.7228	39.7434
22	-0.0006	-0.1131	-0.2968	0.2231	0.2386	0.3087	0.0638	-0.0816	-0.1601	0.0627	-0.1175	0.1359	0.0331	0.154	0	0.5226	0.182	0.039	0.764	0.0055	0.4529	-30.7589	-38.8705	36.0293
23	-0.2533	-0.1479	-0.1144	0.3163	-0.0739	0.0424	0.1649	-0.5024	-0.6002	-0.2283	-0.3861	-0.2644	-0.7236	0.5356	-0	0.5306	0.1774	0.1885	0.7531	0.2221	0.7897	-17.395	-59.578	25.192
24	-0.0396	0.0236	0.02	-0.0315	0.0048	0.0391	0.1396	0.3837	-0.1021	0.1811	-0.1078	-0.1182	-0.3686	0.2732	-0	0.8796	0.0563	0.1664	0.8216	0.0129	0.8148	-15.1597	-52.3053	23.3469
25	0.1349	-0.1847	0.0512	0.1141	0.1206	0.1198	0.1357	-0.0571	-0.6049	-0.1627	-0.1211	-0.4556	0.0904	0.5282	-0	0.7811	0.1641	0.206	0.9345	0.0409	0.9305	-20.3143	-55.9812	18.2437
26	-0.063	0.0472	-0.1114	0.0126	0.0004	-0.0667	0.428	0.0934	0.0601	-1.0148	0.2959	-0.0505	0.0525	-0.2987	-0	0.7072	0.3994	1.1539	1.0026	0.4686	0.9561	-10.602	-54.783	19.519
27	0.3907	0.276	0.157	0.4354	0.1191	0.0331	-0.1031	-0.0671	-0.1137	-0.3029	-0.0813	0.2931	-0.2626	-0.1297	-0	0.5896	0.2852	-0.0048	0.5492	-0.0763	0.4534	-44.0744	-35.8506	18.7688
28	0.1375	0.1301	0.33	0.3716	0.5948	0.2196	0.1469	-0.0502	-0.0509	-0.1193	0.0424	0.0791	0.0249	0.0257	-0	0.5052	0.1965	0.0264	0.5803	-0.0267	0.4037	-36.9625	-29.5416	18.2429
29	-0.2493	-0.3051	-0.146	0.3517	-0.1768	0.0004	-0.0402	-0.2034	-0.2844	-0.1345	0.026	0.2158	-0.2633	0.1046	0	0.6	0.1844	0.0724	0.6672	-0.0282	0.4966	-38.812	-36.0456	21.3413
30	0.0264	0.0971	0.1136	0.2498	0.3782	-0.1298	0.4093	-0.075	-0.7496	-0.8649	-0.0045	0.5614	0.1981	0.4945	0	1.1038	0.5678	0.2394	1.0257	-0.1888	0.6681	-20.5295	-59.5073	9.5592
31	0.0695	-0.0267	0.0742	-0.0049	0.0744	0.0483	-0.5001	0.2542	0.1687	-0.3279	0.1692	-0.438	0.5875	-0.1179	0	1.0519	0.2417	0.1274	0.5873	-0.0516	0.5043	-26.516	-62.549	7.749
32	-0.2272	-0.0806	0.0732	0.0051	-0.1123	-0.0632	0.2378	-0.2368	0.0965	-0.4427	0.0842	-0.1849	0.1698	0.2102	0	1.0916	0.2486	0.1314	0.9573	-0.1113	0.7824	-23.0499	-62.0009	11.9787
33	0.0266	-0.0417	-0.0595	-0.0247	-0.0531	0.0271	-0.1151	-0.353	-0.1596	-0.5471	0.9874	0.6065	0.7139	0.4954	-0	1.4358	0.4592	-0.093	0.9071	-0.2877	1.1019	-24.4746	-67.5978	0.4995
34	-0.0942	0.1451	0.06	-0.0309	-0.0206	-0.0438	-0.3656	-0.5798	0.6869	-0.258	-0.2587	0.6075	-0.1173	0.204	0	0.6526	0.1852	-0.1967	0.895	-0.2651	0.5773	-43.0621	16.6666	19.5667
35	-0.0093	-0.0062	0.0086	-0.0021	0.0042	0.0351	-0.0329	-0.039	-0.1492	-0.0003	0.0045	-0.0601	0.14	-0.0076	-0	0.4921	-0.9021	-2.6198	0.6015	-0.9963	-2.4579	-41.442	18.678	26.062
36	0.2883	-0.2932	-0.1598	0.2167	0.107	0.0588	-0.1514	0.1085	-0.0847	-0.0534	0.3859	-0.1159	-0.2651	0.4366	-0	0.5771	-0.0202	-0.097	0.7674	-0.0651	0.356	-36.4317	12.5866	21.1183
37	0.0088	0.0211	-0.0114	-0.0357	-0.0536	0.0096	-0.3847	0.386	-0.3465	-1.2115	-0.2467	-0.4514	0.1446	0.2422	-0	0.8091	0.0987	-0.0259	0.8841	-0.013	0.4912	-46.6776	-0.7939	-1.1372
38	-0.0405	0.0231	0.0268	-0.0573	-0.0043	-0.0394	-0.1178	0.0403	0.0314	0.0503	0.108	0.0512	0.0203	0.4466	-0	0.3933	0.0028	-0.0594	0.7141	-0.0663	0.4506	-29.7382	7.1879	15.139
39	0.0407	0.0136	0.029	0.0265	0.0319	0.0547	-0.0632	0.0565	-0.0919	-0.0912	0.104	-0.0638	0.1353	-0.0119	0	0.9554	0.0389	-0.1838	0.6427	0.0147	0.6013	-52.781	-2.823	3.192
40	0.0197	-0.0452	-0.1489	0.0869	-0.0182	0.1595	0.3239	0.4445	0.1153	0.0527	-0.067	-0.1237	0.112	0.016	0	0.4643	-0.0513	-0.0208	0.6638	-0.0343	0.4868	-40.54	2.8124	18.4048
41	0.0027	0.03	-0.0353	-0.1731	0.1826	-0.038	-0.0588	0.61	0.1233	0.142	-0.3446	-0.0987	-0.1372	0.1665	-0	0.4265	-0.0198	-0.1764	0.8261	-0.1091	0.7504	-29.9234	13.5665	19.4716
42	-0	0.1642	-0.1614	0.0403	0.0163	0.046	-0.3374	-0.1704	0.5794	-0.1462	-0.1542	0.0332	-0.6676	-0.2897	0	0.3537	0.0878	-0.0732	0.7463	-0.1773	0.4486	-45.0482	9.4755	15.554
43	0.247	-0.1259	-0.2615	0.0062	-0.0333	0.1094	-0.1754	-0.3752	0.0492	0.3966	0.4002	0.0644	0.2577	-0.3879	0	0.5297	0.1558	0.0277	0.5655	-0.0552	0.4019	-53.2613	-6.6999	36.4532
44	-0.0154	-0.0957	0.0998	-0.0238	0.0083	-0.0058	-0.0849	-0.6793	-0.4911	0.301	-0.0385	0.5248	-0.2885	0.6057	0	0.8136	0.179	0.0032	0.8895	0.0394	0.4138	-50.6593	-8.3653	39.9722
45	0.0529	-0.1131	0.1265	-0.0096	-0.0029	0.0022	-0.5166	-0.0134	0.3989	0.7842	0.5379	0.8075	0.2224	0.3121	0	0.5995	0.1067	0.022	0.562	-0.1763	0.4438	-54.6667	4.062	41.3174
46	0.1168	-0.0614	-0.05	-0.0459	0.0719	-0.035	0.0004	-0.4253	0.1234	-0.0125	-0.0951	0.1844	0.0247	0.2751	-0	0.5095	-0.0446	-0.0474	0.609	-0.0701	0.5484	-49.2231	-1.4911	27.8952
47	0.03	0.0175	0.0328	0.007	0.0733	0.0072	-0.1007	0.2355	-0.4506	0.0418	0.4748	-0.2059	0.7435	-0.6396	0	0.7713	-0.0989	-0.0343	0.5578	-0.0796	0.7994	-61.8305	-9.8115	10.0759
48	-0.0193	-0.1853	-0.1208	-0.1321	0.022	0.001	-0.0365	0.0156	0.0275	0.1325	0.211	0.0627	0.0014	0.6221	-0	0.5258	0.0194	0.0238	0.2132	-0.022	0.4719	-57.2089	7.571	27.139
49	0.0004	0.0059	0.0119	0.0025	0.0069	0.0361	-0.1111	0.1022	-0.3422	-0.1612	0.142	-0.0147	-0.1055	-0.1445	-0	0.9557	0.2022	0.08	0.7919	0.4328	0.5811	-55.485	-12.584	8.607
50	0.0737	-0.0066	-0.1855	-0.0235	0.0632	-0.0223	-0.0509	-0.2068	-0.1732	0.0777	0.0783	0.2074	-0.0767	0.1991	0	0.4451	0.0996	0.0422	0.4921	-0.0325	0.4566	-48.9716	-0.4497	23.694
51	0.0089	-0.0775	0.0362	0.0132	-0.011	0.017	-0.4481	-0.6343	-0.3763	0.1794	0.2871	0.2649	-0.0311	0.1182	0	0.6452	0.1192	-0.05	0.4239	-0.0472	0.3526	-56.3549	6.7392	34.7634
52	0.0739	-0.2432	0.0009	0.2382	-0.1641	0.2243	0.2263	-0.2598	0.006	0.1605	-0.2315	0.0757	0.1475	-0.2117	0	0.3884	0.0517	0.0558	0.5187	-0.0708	0.3941	-52.9404	-7.2266	27.5814
53	0.1083	0.0992	-0.1769	0.0417	-0.032	-0.0338	-0.115	0.309	-0.0527	0.1244	-0.303	0.4732	-0.2521	0.4709	0	0.3875	-0.0512	0.0169	0.665	-0.0984	0.4185	-25.7249	-6.0769	24.8113
54	-0.0352	-0.1086	-0.0351	0.1933	-0.0625	-0.0064	0.5824	0.0091	-0.446	0.334	-0.599	-0.4942	-0.2312	-0.3337	-0	0.5519	0.1053	-0.122	1.1044	0.0117	0.5373	-23.3989	-4.7967	26.2916
55	0.2929	0.0582	0.1202	0.1722	0.0059	-0.0262	0.0015	-0.1638	0.0426	0.1172	0.018	-0.1274	0.2379	0.519	0	0.5176	0.2366	-0.0116	0.7515	-0.0342	0.3566	-31.8591	-8.5407	29.5201
56	0.0169	-0.0573	0.0133	0.0388	0.0017	0.0167	0.6009	-0.096	-0.2716	-0.2989	0.0415	-0.2217	0.8284	-0.0988	-0	1.3183	-0.0638	0.0174	0.8498	-0.3231	1.022	-43.4645	-19.2329	5.5843
57	-0.0031	0.022	-0.044	-0.2064	-0.0871	-0.0368	-0.3007	-0.2275	0.4763	0.0961	-0.0299	0.1011	0.151	0.1353	0	0.6138	0.2579	0.0067	0.6944	-0.0022	0.4023	-40.0707	-15.8301	29.6067
58	0.022	-0.0061	0.0176	0.0007	-0.0024	0.0164	0.1117	-0.0135	-0.0126	-0.1818	0.0116	0.0189	0.0229	0.0467	-0	0.184	0.2285	-0.2793	2.0948	-0.3039	0.6986	-44.255	-12.309	2.96
59	0.0828	-0.0782	0.0388	-0.0699	0.0093	0.0117	-0.005	-0.0912	-0.0904	-0.0368	0.1595	0.1252	0.0441	0.2169	0	0.3745	0.1381	-0.0281	0.4615	-0.0461	0.3556	-40.4725	-6.7881	23.1369
60	0.0824	0.1684	-0.0774	0.147	-0.3021	-0.0332	-0.1667	-0.0941	-0.0954	0.125	0.0972	-0.0277	0.1722	0.6545	0	0.5422	0.1877	-0.0546	0.8033	-0.062	0.377	-32.8525	-9.8438	23.9283

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 1 through 33 )
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 34 through 83 )
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 84 through 98 )
4	X-RAY DIFFRACTION	4	chain 'H' and (resid 99 through 162 )
5	X-RAY DIFFRACTION	5	chain 'H' and (resid 163 through 199 )
6	X-RAY DIFFRACTION	6	chain 'H' and (resid 200 through 220 )
7	X-RAY DIFFRACTION	7	chain 'L' and (resid 1 through 18 )
8	X-RAY DIFFRACTION	8	chain 'L' and (resid 19 through 102 )
9	X-RAY DIFFRACTION	9	chain 'L' and (resid 103 through 113 )
10	X-RAY DIFFRACTION	10	chain 'L' and (resid 114 through 139 )
11	X-RAY DIFFRACTION	11	chain 'L' and (resid 140 through 160 )
12	X-RAY DIFFRACTION	12	chain 'L' and (resid 161 through 172 )
13	X-RAY DIFFRACTION	13	chain 'L' and (resid 173 through 213 )
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 1 through 124 )
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 125 through 218 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 1 through 113 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 114 through 144 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 145 through 185 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 186 through 212 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 1 through 17 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 18 through 76 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 77 through 111 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 112 through 150 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 151 through 162 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 163 through 180 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 181 through 216 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 1 through 38 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 39 through 75 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 76 through 102 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 103 through 129 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 130 through 158 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 159 through 188 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 189 through 208 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 9 through 27 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 28 through 41 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 42 through 66 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 67 through 75 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 76 through 98 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 99 through 113 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 114 through 126 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 127 through 136 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 137 through 157 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 9 through 27 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 28 through 38 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 39 through 53 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 54 through 66 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 67 through 75 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 76 through 98 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 99 through 113 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 114 through 126 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 127 through 136 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 137 through 157 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 9 through 25 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 26 through 41 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 42 through 66 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 67 through 74 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 75 through 99 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 100 through 113 )
59	X-RAY DIFFRACTION	59	chain 'G' and (resid 114 through 126 )
60	X-RAY DIFFRACTION	60	chain 'G' and (resid 127 through 157 )

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