PDB-8ym5: Structure of Caspase-8/cFLIP death effector domain assembly

ID or keywords:

Entry

Database: PDB / ID: 8ym5

Title

Structure of Caspase-8/cFLIP death effector domain assembly

Components

CASP8 and FADD-like apoptosis regulator subunit p43
Caspase-8

Keywords

APOPTOSIS / FADD / Caspase-8 / cFLIP / death effector domain

Function / homology

Function and homology information

negative regulation of myoblast fusion / skeletal muscle atrophy / skeletal myofibril assembly / caspase-8 / death effector domain binding / syncytiotrophoblast cell differentiation involved in labyrinthine layer development / FasL/ CD95L signaling / TRAIL signaling / CD95 death-inducing signaling complex / : ...negative regulation of myoblast fusion / skeletal muscle atrophy / skeletal myofibril assembly / caspase-8 / death effector domain binding / syncytiotrophoblast cell differentiation involved in labyrinthine layer development / FasL/ CD95L signaling / TRAIL signaling / CD95 death-inducing signaling complex / : / regulation of skeletal muscle satellite cell proliferation / ripoptosome / Apoptotic execution phase / Defective RIPK1-mediated regulated necrosis / Activation, myristolyation of BID and translocation to mitochondria / TRAIL-activated apoptotic signaling pathway / Microbial modulation of RIPK1-mediated regulated necrosis / TRIF-mediated programmed cell death / Regulation by c-FLIP / CASP8 activity is inhibited / Dimerization of procaspase-8 / TLR3-mediated TICAM1-dependent programmed cell death / regulation of necroptotic process / positive regulation of extracellular matrix organization / Caspase activation via Death Receptors in the presence of ligand / positive regulation of macrophage differentiation / self proteolysis / negative regulation of hepatocyte apoptotic process / positive regulation of glomerular mesangial cell proliferation / skeletal muscle tissue regeneration / response to cobalt ion / NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10 / death-inducing signaling complex / CLEC7A/inflammasome pathway / negative regulation of necroptotic process / regulation of tumor necrosis factor-mediated signaling pathway / tumor necrosis factor receptor binding / death receptor binding / positive regulation of hepatocyte proliferation / natural killer cell activation / negative regulation of cellular response to transforming growth factor beta stimulus / TNFR1-induced proapoptotic signaling / RIPK1-mediated regulated necrosis / negative regulation of cardiac muscle cell apoptotic process / response to anesthetic / execution phase of apoptosis / regulation of innate immune response / Apoptotic cleavage of cellular proteins / response to testosterone / pyroptotic inflammatory response / B cell activation / response to tumor necrosis factor / positive regulation of proteolysis / macrophage differentiation / extrinsic apoptotic signaling pathway via death domain receptors / Caspase-mediated cleavage of cytoskeletal proteins / negative regulation of extrinsic apoptotic signaling pathway via death domain receptors / skeletal muscle tissue development / extrinsic apoptotic signaling pathway / negative regulation of reactive oxygen species biosynthetic process / negative regulation of canonical NF-kappaB signal transduction / cellular response to dexamethasone stimulus / cellular response to nitric oxide / cysteine-type peptidase activity / regulation of cytokine production / proteolysis involved in protein catabolic process / cellular response to epidermal growth factor stimulus / T cell activation / protein maturation / positive regulation of interleukin-1 beta production / negative regulation of extrinsic apoptotic signaling pathway / Regulation of NF-kappa B signaling / cellular response to estradiol stimulus / apoptotic signaling pathway / enzyme activator activity / Regulation of TNFR1 signaling / NOD1/2 Signaling Pathway / positive regulation of neuron projection development / protein processing / Regulation of necroptotic cell death / cellular response to mechanical stimulus / cellular response to insulin stimulus / positive regulation of neuron apoptotic process / response to estradiol / peptidase activity / lamellipodium / heart development / cell body / protease binding / scaffold protein binding / angiogenesis / response to ethanol / response to lipopolysaccharide / cellular response to hypoxia / mitochondrial outer membrane / cytoskeleton / positive regulation of canonical NF-kappaB signal transduction / positive regulation of ERK1 and ERK2 cascade / positive regulation of cell migration / positive regulation of apoptotic process
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.09 Å

Authors

Lin, S.-C. / Yang, C.-Y.

Funding support

Taiwan, 1items

Citation

Journal: Nat Commun / Year: 2024
Title: Reverse hierarchical DED assembly in the cFLIP-procaspase-8 and cFLIP-procaspase-8-FADD complexes.
Authors: Chao-Yu Yang / Yi-Chun Tseng / Yi-Fan Tu / Bai-Jiun Kuo / Li-Chung Hsu / Chia-I Lien / You-Sheng Lin / Yin-Ting Wang / Yen-Chen Lu / Tsung-Wei Su / Yu-Chih Lo / Su-Chang Lin /

Abstract: cFLIP, a master anti-apoptotic regulator, targets the FADD-induced DED complexes of procaspase-8 in death receptor and ripoptosome signaling pathways. Several tumor cells maintain relatively high ...

History

Deposition	Mar 8, 2024	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Oct 30, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8ym5.cif.gz	738.2 KB	Display	PDBx/mmCIF format
PDB format	pdb8ym5.ent.gz	621.1 KB	Display	PDB format
PDBx/mmJSON format	8ym5.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8ym5_validation.pdf.gz	504.4 KB	Display	wwPDB validaton report
Full document	8ym5_full_validation.pdf.gz	519.6 KB	Display
Data in XML	8ym5_validation.xml.gz	71.9 KB	Display
Data in CIF	8ym5_validation.cif.gz	94.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ym/8ym5 ftp://data.pdbj.org/pub/pdb/validation_reports/ym/8ym5	HTTPS FTP

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Related structure data

Related structure data	39424C 39425C 39426C 39427C 39428C 8ym4C 8ym6C 8yniC 8ynkC 8ynlC 8ynmC 8ynnC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#56 - Aug 2004 Caspases similarity (17) #224 - Aug 2018 Legumain similarity (12) #143 - Nov 2011 Toll-like Receptors similarity (2) #141 - Sep 2011 O-GlcNAc Transferase similarity (1) #177 - Sep 2014 Apoptosomes similarity (1) #122 - Feb 2010 Enhanceosome similarity (2) #214 - Oct 2017 Chimeric Antigen Receptors similarity (1) #60 - Dec 2004 Ubiquitin similarity (1) #19 - Jul 2001 Actin similarity (1) #68 - Aug 2005 Neurotrophins similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#56 - Aug 2004
Caspases
similarity (17)
#224 - Aug 2018
Legumain
similarity (12)
#143 - Nov 2011
Toll-like Receptors
similarity (2)
#141 - Sep 2011
O-GlcNAc Transferase
similarity (1)
#177 - Sep 2014
Apoptosomes
similarity (1)
#122 - Feb 2010
Enhanceosome
similarity (2)
#214 - Oct 2017
Chimeric Antigen Receptors
similarity (1)
#60 - Dec 2004
Ubiquitin
similarity (1)
#19 - Jul 2001
Actin
similarity (1)
#68 - Aug 2005
Neurotrophins
similarity (1)
#234 - Jun 2019
MDM2 and Cancer
similarity (1)

Deposited unit

C: Caspase-8

B: Caspase-8

D: Caspase-8

H: CASP8 and FADD-like apoptosis regulator subunit p43

G: CASP8 and FADD-like apoptosis regulator subunit p43

F: CASP8 and FADD-like apoptosis regulator subunit p43

K: CASP8 and FADD-like apoptosis regulator subunit p43

I: CASP8 and FADD-like apoptosis regulator subunit p43

J: CASP8 and FADD-like apoptosis regulator subunit p43

A: Caspase-8

218 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration, light scattering

Unit cell

Length a, b, c (Å)	82.147, 166.224, 179.415
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Caspase-8 / CASP-8 / Apoptotic cysteine protease / Apoptotic protease Mch-5 / CAP4 / FADD-homologous ICE/ced-3- ...CASP-8 / Apoptotic cysteine protease / Apoptotic protease Mch-5 / CAP4 / FADD-homologous ICE/ced-3-like protease / FADD-like ICE / FLICE / ICE-like apoptotic protease 5 / MORT1-associated ced-3 homolog / MACH Mass: 22339.715 Da / Num. of mol.: 4 / Mutation: F122G, L123G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CASP8, MCH5 / Production host: Escherichia coli (E. coli) / References: UniProt: Q14790, caspase-8
#2: Protein	CASP8 and FADD-like apoptosis regulator subunit p43 / cFLIP Mass: 21361.031 Da / Num. of mol.: 6 / Mutation: H7G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CFLAR, CASH, CASP8AP1, CLARP, MRIT / Production host: Escherichia coli (E. coli) / References: UniProt: O15519
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 468 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.82 Å³/Da / Density % sol: 56.32 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop Details: 0.1 M MES pH 6.5, 0.08 M sodium chloride, 0.2 M Potassium Thiocyanate, 10 % PEG 4000, 0.01 M TCEP

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

NSRRC

/ Beamline: BL13B1 / Wavelength: 1 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 5, 2016

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2.09→50 Å / Num. obs: 143558 / % possible obs: 98.6 % / Redundancy: 3.7 % / B_iso Wilson estimate: 30.46 Å² / R_merge(I) obs: 0.054 / Net I/σ(I): 21.459

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	CC star	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.09-2.16	3.5	0.279	13707	0.936	0.983	0.171	0.328	1.071	95.1
2.16-2.25	3.7	0.23	14226	0.959	0.989	0.139	0.269	1.083	99.2
2.25-2.35	3.9	0.189	14382	0.976	0.994	0.11	0.219	1.091	99.5
2.35-2.48	3.9	0.144	14400	0.985	0.996	0.085	0.168	1.07	99.6
2.48-2.63	3.9	0.111	14387	0.991	0.998	0.065	0.129	1.081	99.6
2.63-2.84	3.8	0.083	14421	0.994	0.999	0.049	0.096	1.09	99.5
2.84-3.12	3.8	0.061	14426	0.996	0.999	0.037	0.072	1.068	99.5
3.12-3.57	3.8	0.046	14506	0.997	0.999	0.028	0.054	1.066	99.2
3.57-4.5	3.6	0.041	14482	0.996	0.999	0.025	0.048	1.053	98.6
4.5-50	3.6	0.032	14621	0.998	0.999	0.02	0.038	1.052	96.4

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
HKL-2000		data scaling
HKL-2000		data reduction
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.09→32.88 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.32 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2313	7322	5.11 %
R_work	0.1937	-	-
obs	0.1957	143410	98.49 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.09→32.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14421	0	0	468	14889

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	14564
X-RAY DIFFRACTION	f_angle_d	1.143	19496
X-RAY DIFFRACTION	f_dihedral_angle_d	6.08	1926
X-RAY DIFFRACTION	f_chiral_restr	0.051	2262
X-RAY DIFFRACTION	f_plane_restr	0.008	2479

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 (%)
2.09-2.11	0.3408	226	0.2667	4052	X-RAY DIFFRACTION	89
2.11-2.14	0.2449	220	0.2397	4338	X-RAY DIFFRACTION	96
2.14-2.16	0.2728	227	0.2332	4470	X-RAY DIFFRACTION	97
2.16-2.19	0.267	228	0.218	4480	X-RAY DIFFRACTION	99
2.19-2.22	0.2613	241	0.2131	4517	X-RAY DIFFRACTION	99
2.22-2.25	0.2742	253	0.2141	4528	X-RAY DIFFRACTION	100
2.25-2.28	0.2473	245	0.1995	4571	X-RAY DIFFRACTION	99
2.28-2.32	0.2386	241	0.1954	4525	X-RAY DIFFRACTION	100
2.32-2.35	0.2419	230	0.2026	4556	X-RAY DIFFRACTION	99
2.35-2.39	0.2507	242	0.1971	4548	X-RAY DIFFRACTION	100
2.39-2.43	0.2384	239	0.1966	4558	X-RAY DIFFRACTION	99
2.43-2.48	0.2598	243	0.2076	4577	X-RAY DIFFRACTION	100
2.48-2.53	0.2229	237	0.2029	4502	X-RAY DIFFRACTION	100
2.53-2.58	0.2405	281	0.2045	4545	X-RAY DIFFRACTION	99
2.58-2.63	0.249	273	0.2079	4540	X-RAY DIFFRACTION	100
2.63-2.69	0.2309	275	0.201	4531	X-RAY DIFFRACTION	100
2.69-2.76	0.2726	250	0.2061	4544	X-RAY DIFFRACTION	99
2.76-2.84	0.2222	267	0.2016	4563	X-RAY DIFFRACTION	99
2.84-2.92	0.2623	237	0.2099	4558	X-RAY DIFFRACTION	99
2.92-3.01	0.2595	247	0.2113	4565	X-RAY DIFFRACTION	100
3.01-3.12	0.2467	234	0.2185	4593	X-RAY DIFFRACTION	99
3.12-3.25	0.2688	225	0.2064	4614	X-RAY DIFFRACTION	99
3.25-3.39	0.2255	242	0.2047	4591	X-RAY DIFFRACTION	99
3.39-3.57	0.2374	251	0.1978	4578	X-RAY DIFFRACTION	99
3.57-3.8	0.21	257	0.1806	4570	X-RAY DIFFRACTION	99
3.8-4.09	0.2023	249	0.1656	4579	X-RAY DIFFRACTION	98
4.09-4.5	0.1875	237	0.1563	4596	X-RAY DIFFRACTION	98
4.5-5.15	0.2105	264	0.1642	4596	X-RAY DIFFRACTION	98
5.15-6.48	0.2393	221	0.2021	4612	X-RAY DIFFRACTION	97
6.48-32.88	0.2082	240	0.1867	4691	X-RAY DIFFRACTION	95

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	7.0357	-0.1251	1.2804	2.6357	0.158	3.8186	0.1129	-0.469	0.171	0.0388	-0.0689	0.3034	-0.0097	-0.5494	-0.0517	0.1841	0.0285	0.0118	0.1603	0.019	0.188	7.1366	133.6854	82.0272
2	2.1981	1.2314	-0.2853	1.6272	-0.7806	2.4304	-0.0328	0.2079	0.0365	-0.1516	0.0526	0.0387	0.0088	0.0407	-0.019	0.1851	0.0155	0.0004	0.1898	-0.0048	0.176	15.5371	131.1163	76.796
3	4.9636	-1.5547	0.496	2.441	-0.3904	1.4929	-0.0869	-0.4003	-0.5945	0.1374	0.2257	0.2896	0.3429	-0.1063	-0.1277	0.2527	-0.0241	-0.0098	0.2976	0.0216	0.2081	12.76	122.4898	90.0558
4	1.7412	1.2768	0.529	6.2872	1.7642	3.0114	0.1186	-0.2947	0.1652	0.4786	-0.2039	0.1176	-0.258	-0.1349	0.0447	0.3094	-0.0346	-0.0175	0.3028	-0.0568	0.3006	25.3423	141.5051	94.1979
5	9.0497	2.1626	-1.2856	6.3861	-1.1117	4.1413	-0.3077	0.6164	0.9448	-0.4636	0.1923	0.0328	-0.674	0.1193	0.1529	0.5701	-0.0279	-0.0168	0.4425	0.0031	0.4678	29.6661	152.3169	87.2497
6	3.0897	-0.345	-0.5454	2.0697	-1.5978	4.9018	0.0658	-0.275	0.0962	0.2515	-0.173	-0.1798	-0.2554	0.3552	0.086	0.2718	-0.0449	-0.0314	0.2664	-0.0391	0.2664	33.094	140.9921	90.3297
7	7.6202	-2.0416	-1.2885	8.9782	1.6765	7.5515	0.0917	-0.3959	-0.934	0.8491	-0.0788	-0.1396	0.9863	0.975	0.0099	0.2876	0.0379	-0.066	0.4181	-0.0006	0.3213	31.8699	129.1693	98.1031
8	1.6069	1.7025	0.6522	5.7601	-0.2746	2.2455	0.0537	0.0589	0.04	0.2601	-0.0412	-0.2162	0.0607	0.1137	0.0031	0.1394	-0.0006	-0.0037	0.1903	0.0266	0.2293	31.14	142.0788	66.6928
9	2.5836	-1.0406	0.0967	2.1868	-1.4722	2.6499	0.0146	0.623	0.0138	-0.1784	-0.1435	0.0396	-0.1795	0.2348	0.0639	0.1786	-0.0317	-0.0023	0.2981	0.0159	0.2325	35.4201	148.6981	60.4785
10	7.4575	2.5878	-0.2971	4.8376	0.7129	2.2318	0.1677	-0.2852	-0.5166	0.4078	-0.1982	-0.6649	-0.0419	0.9865	0.048	0.2457	-0.0232	-0.0262	0.4417	0.0551	0.2645	43.1926	141.7074	74.2758
11	5.2522	-1.4064	-1.0658	3.2466	0.6118	3.7442	-0.0711	0.0223	0.3928	0.4643	-0.1123	-0.3718	-0.4402	0.6216	0.1337	0.3186	-0.0987	-0.0934	0.3226	0.0263	0.3458	41.9346	157.0531	72.1156
12	2.4881	-1.629	1.2662	8.4407	-2.5098	5.9906	-0.4201	-0.6945	0.4692	1.3729	0.2608	0.403	-0.2576	-0.4192	-0.0635	0.6867	0.0745	0.1147	0.5741	-0.1323	0.4892	25.9941	166.1219	82.1392
13	3.1516	0.2022	0.988	3.7948	0.1865	4.377	-0.1644	0.0573	0.3861	0.714	0.2092	-0.219	-0.6326	0.064	0.0507	0.4927	-0.0412	-0.0821	0.3689	-0.0277	0.4401	34.079	168.8549	74.6652
14	8.0352	3.426	3.9447	4.9753	2.1163	1.9855	-0.986	0.6519	1.6617	-0.8653	0.1009	0.6505	-1.6458	-0.347	0.6576	0.5507	0.0681	0.0256	0.4256	0.0926	0.562	-15.013	158.5103	88.5893
15	3.5717	-1.5718	-0.8254	3.252	-1.8489	2.2487	-0.4217	-0.4196	0.5838	0.3981	0.5322	-0.319	-0.3579	0.1788	-0.0381	0.331	-0.0236	-0.01	0.2038	-0.0808	0.4106	-3.9991	150.0172	97.592
16	4.1456	0.5995	-1.5789	3.257	0.2751	2.9114	0.0514	-0.0748	0.0419	-0.4564	-0.127	-0.2876	-0.0367	0.2115	0.1262	0.2449	0.0413	0.0675	0.2956	-0.0226	0.268	-1.3485	143.8345	88.3808
17	6.9197	2.5152	3.5742	2.8978	4.7716	7.922	-0.2748	1.2746	0.743	-0.8194	0.1389	-0.4058	-0.5425	1.3708	0.1066	0.3389	0.04	0.0568	0.4321	0.052	0.3688	-8.3271	148.966	85.3054
18	2.9539	-0.0038	-0.0062	3.418	0.1079	3.2878	0.0868	0.3038	0.2102	-0.0869	-0.0884	0.1374	0.0375	-0.0896	0.0216	0.2626	0.0504	0.0384	0.2212	-0.0124	0.2622	-16.6217	148.5926	94.8904
19	4.3375	-2.2268	0.4137	3.2402	-3.2006	4.6273	0.2083	-0.4854	-0.1717	0.9043	0.0207	0.8974	-0.1875	-0.1474	-0.1168	0.5532	0.0245	0.1336	0.5793	-0.0973	0.4446	-23.2425	145.6398	103.9801
20	6.1429	0.1629	2.3637	2.6377	1.3082	5.3228	-0.0106	-0.7003	0.2237	0.1417	-0.0039	0.0631	-0.0585	0.091	-0.0144	0.2459	-0.0392	0.0392	0.2763	-0.0224	0.2497	-2.895	141.0283	106.4763
21	6.0974	1.5394	-2.5712	4.769	2.4532	3.2644	0.1348	-0.4754	0.1985	-0.3729	-0.0837	-0.4962	-0.4327	0.5053	0.0395	0.4963	0.0003	0.0081	0.857	-0.0636	0.5461	13.8719	140.9694	103.027
22	2.8587	-0.5631	-1.3391	3.0918	0.4673	6.5697	-0.026	-0.5732	-0.0382	0.1317	0.009	-0.1404	0.2276	0.6559	0.0186	0.239	-0.0182	-0.0027	0.3499	-0.0127	0.2083	4.3232	134.3368	105.7556
23	9.1506	4.8848	2.6643	7.1758	1.9661	3.5736	0.459	-0.8615	0.1044	0.1985	-0.4933	0.1134	0.3484	-0.3518	-0.0152	0.3057	-0.0352	0.0491	0.2717	-0.0049	0.2455	-8.5972	131.8031	112.5864
24	9.6304	0.7629	-0.9415	8.0216	-2.5693	2.4616	-0.2484	1.2623	-0.3797	-1.2391	0.2545	-1.1919	-0.2794	0.474	-0.2342	0.6374	-0.0019	0.1451	0.7676	0.1413	0.627	25.0384	168.1987	19.047
25	3.4343	-3.3616	1.704	4.3131	-0.627	2.0475	-0.1289	-1.2037	-0.0203	0.3754	0.0921	-0.4765	0.2729	-0.0923	0.0285	0.3905	-0.0935	0.0026	0.5285	0.2047	0.5509	12.7808	167.2248	27.9297
26	0.6731	0.3676	-0.6212	0.2467	-0.1002	1.6181	0.2025	0.6069	-0.6445	-0.2853	-0.0018	0.1585	0.1799	-0.8448	-0.0512	0.5156	0.019	-0.0319	0.6053	0.1656	0.6957	6.2825	169.7875	16.908
27	5.8219	-0.7653	0.5937	9.0653	-2.259	4.2969	0.3238	0.9244	-0.3328	-0.5249	-0.2632	0.2333	0.5263	0.3447	-0.1321	0.5696	-0.0848	0.0164	0.5769	0.0586	0.4574	16.0586	169.2983	14.2605
28	3.1109	-1.4999	-1.3241	2.9663	-1.4284	9.325	0.34	0.3085	0.25	-0.5518	-0.0003	0.5235	-0.1295	-0.5742	-0.3593	0.3526	-0.0952	-0.0223	0.44	0.2213	0.5096	16.9243	178.0183	20.9824
29	4.7236	2.931	0.5859	3.7771	-1.5066	4.5378	0.0189	-0.1985	-0.0148	0.5608	-0.3508	-0.113	-0.3965	0.6611	0.1612	0.3956	-0.0926	-0.0314	0.45	0.1715	0.4945	24.5124	174.3071	29.3765
30	1.7924	0.7355	-0.7185	1.9277	-0.7846	1.5215	0.202	0.076	0.2704	-0.039	-0.1444	-0.0764	-0.4463	0.3866	-0.0042	0.4557	-0.1067	-0.022	0.4439	0.1743	0.5929	13.1326	180.841	29.3299
31	1.7577	-0.0053	1.9158	1.3861	-0.1047	6.4807	-0.0462	0.2125	0.1984	-0.0065	0.4492	0.2573	-0.6802	-0.8806	-0.3832	0.313	-0.116	-0.0306	0.3756	0.1974	0.5187	-4.1057	163.6054	39.5855
32	5.2693	2.4177	-0.4867	1.5756	0.3173	0.8435	-0.0269	0.9745	-0.0404	-0.005	-0.0476	-0.1847	0.3182	-0.1708	0.1026	0.4244	-0.0672	-0.034	0.4858	0.0792	0.3977	-4.2812	159.5383	32.8141
33	2.9364	1.3773	0.6229	0.6791	0.6336	2.8882	-0.0385	0.3124	0.3481	-0.3051	0.1017	0.1688	-0.0982	-0.2963	-0.0259	0.322	-0.0752	-0.0689	0.3822	0.2032	0.4542	-3.7177	171.0724	28.3805
34	4.2633	-1.1881	3.3688	2.0727	-1.2559	8.9964	0.0457	-0.2798	0.2669	0.1244	-0.357	-0.2287	-0.0337	-0.5863	0.3605	0.3002	-0.0389	0.0278	0.3294	0.0657	0.4279	-6.0124	173.713	41.717
35	0.1727	-0.437	0.3415	3.3235	-4.4779	6.5613	0.1067	0.035	0.7881	0.5002	0.255	0.2567	-0.7204	-0.147	-0.1797	0.4645	-0.0086	0.0268	0.2313	0.144	0.6764	-0.3307	183.2405	38.4917
36	7.1818	-0.8128	4.3083	6.5991	0.0283	2.6334	0.0651	0.748	1.0402	-1.7809	0.5341	-0.2939	-0.4786	-0.1427	-0.4422	0.7809	-0.0921	0.1813	1.1099	0.3096	0.5957	-5.0685	167.1105	6.0653
37	9.2702	3.9967	0.0295	6.3808	1.5434	3.6859	0.1358	-0.4939	0.4453	0.7767	-0.0672	-0.4886	0.3121	0.6822	0.0976	0.3347	0.0627	0.0009	0.42	0.0789	0.3675	-6.7449	155.7574	15.5448
38	0.088	-0.1942	-0.228	1.068	-0.3799	2.1694	0.1101	1.1272	-0.4442	-1.1257	-0.0366	-0.2853	0.2484	-0.5969	-0.2056	0.6569	-0.0478	0.0777	0.6275	-0.06	0.402	-12.8235	150.1778	5.7318
39	2.2784	-2.0546	1.8847	6.1155	-1.4287	7.4045	-0.2593	2.0487	0.2409	-1.3745	-0.0994	-1.1036	-0.339	0.6884	0.1621	0.8085	0.0016	0.1834	0.8258	0.0593	0.4421	-9.3628	158.8338	1.7862
40	4.0732	0.562	0.7618	3.773	-0.5078	6.6148	0.2798	0.5653	-0.3576	-0.5332	-0.172	0.6148	0.5825	-0.392	0.0168	0.3916	0.0332	-0.0795	0.3433	0.0554	0.3987	-16.4652	163.1844	9.7575
41	3.8898	-2.4978	2.1548	6.1285	-0.6077	4.397	-0.1838	-0.0449	-0.1461	0.214	-0.0268	-0.5659	-0.179	-0.1148	0.2243	0.3205	-0.0346	-0.0481	0.3978	0.2065	0.4263	-9.2097	169.1678	17.2677
42	1.7004	1.3963	-0.047	4.1196	-1.0218	0.5888	0.1473	-0.0549	0.5221	0.3373	0.0424	0.8203	-0.2449	-0.3856	-0.2019	0.3891	0.0318	-0.0131	0.3658	0.0345	0.4898	-21.9022	167.5621	15.825
43	9.1068	-0.9937	5.9323	4.0423	-1.2973	4.143	0.1134	0.0629	0.6319	-0.0596	-0.1397	-0.243	0.2319	0.2206	0.0077	0.2857	0.0067	0.0234	0.3193	0.0264	0.3233	-15.5749	151.7627	23.49
44	4.7733	0.548	-0.0125	1.9469	1.6138	5.1787	0.3129	0.4579	-0.1758	-0.72	-0.174	0.396	0.8539	0.1433	-0.3026	0.507	0.1264	-0.1356	0.5284	-0.0245	0.322	-7.4073	139.8732	28.6269
45	3.1378	-0.8523	1.4538	2.2159	0.1442	3.2053	0.1629	0.3604	-0.4937	-0.2107	-0.1552	-0.1857	0.5224	0.9214	0.0507	0.4688	0.1216	0.0042	0.4409	-0.0194	0.2911	-9.152	139.8516	19.0802
46	2.4829	-2.0505	-2.3797	3.8969	1.4228	2.4919	-0.1445	0.8075	-0.5275	-0.2899	-0.0229	0.5985	0.5798	-0.8223	0.0107	0.4507	-0.0624	-0.0524	0.4248	-0.0709	0.3145	-21.1718	139.8872	18.0929
47	4.5616	3.8521	4.2789	5.2234	5.1199	8.4047	0.1659	0.0992	-0.5402	0.3313	0.0537	0.0066	0.8456	0.1536	-0.1975	0.4131	0.0112	-0.0327	0.2714	-0.0054	0.2857	-17.3674	141.4742	31.658
48	9.1485	-0.9896	5.6913	3.3817	-0.7185	4.1156	0.052	-0.3772	1.1655	0.1904	-0.1846	0.4329	-0.2597	-1.0366	0.0247	0.2743	-0.0571	0.0282	0.3309	0.0147	0.3382	-24.9079	149.6809	28.5791
49	4.5668	-1.2158	0.4817	4.7253	0.2636	3.875	-0.1789	0.2895	0.018	-0.272	0.3484	-0.0709	-0.77	0.4706	-0.1837	0.4331	-0.0906	-0.0356	0.5405	-0.085	0.2744	-6.41	134.4726	-1.0614
50	2.9365	-0.213	-0.7915	2.2374	1.0854	3.3575	-0.1536	0.5541	-0.021	-0.1844	0.044	-0.0923	-0.3255	0.0369	0.0811	0.2802	-0.0023	-0.0523	0.414	-0.1011	0.2196	-13.7282	131.4299	-0.7967
51	4.2036	-2.4932	-1.0531	3.0459	0.3888	1.3439	0.0178	-0.2169	-0.3774	0.1117	-0.073	0.4177	-0.0087	-0.5784	0.1541	0.4438	-0.1025	-0.0439	0.702	-0.1541	0.4944	-18.7131	122.9031	5.5851
52	4.5365	-0.3886	1.9467	1.3754	0.2304	1.8852	0.0834	0.106	-0.1527	-0.0253	0.0369	0.0735	-0.1246	0.1254	-0.103	0.3753	0.0528	-0.0193	0.6387	-0.1304	0.3515	7.9443	127.4078	10.1912
53	3.2302	0.4672	0.508	2.6184	0.1033	3.6615	0.2879	-0.5029	-0.9609	0.1987	0.1019	0.1913	0.5191	0.0898	-0.1894	0.3484	0.0421	-0.0135	0.5386	0.0374	0.5199	4.9842	116.9585	14.2181
54	2.1855	0.1594	-0.2929	5.7066	-1.9085	2.4222	0.0281	0.0476	0.2166	0.1811	-0.0584	-0.0797	-0.1869	0.1324	-0.0044	0.2536	-0.0714	-0.0035	0.4402	0.0754	0.3073	-10.7607	153.7362	51.4585
55	1.995	-0.1581	-0.2593	2.3772	-0.6411	3.0449	0.1288	0.0216	0.1879	0.0605	-0.0028	0.3042	-0.3694	-0.2839	-0.1032	0.2629	-0.021	0.0216	0.2741	0.0348	0.2963	-20.5251	156.3466	53.5012
56	2.5765	-1.6683	0.1524	2.6099	0.3742	2.8696	-0.0648	-0.1204	-0.011	0.0399	0.1396	-0.0821	0.1227	0.0935	-0.0465	0.174	-0.0272	-0.006	0.257	0.0437	0.2046	-8.8849	137.8703	66.9306
57	6.3432	0.2364	-1.8653	5.6526	2.8713	2.2107	-0.0892	0.4141	-0.9052	-0.2027	0.1212	0.127	0.3001	0.4775	-0.1127	0.3924	0.0904	-0.0157	0.7244	-0.144	0.3611	21.7766	124.4481	22.9931
58	7.1702	2.0099	0.5731	4.8722	-0.5549	2.9563	0.0458	-0.4852	-0.0769	0.0627	-0.1175	-0.025	-0.6759	0.5607	0.0711	0.3621	0.0172	-0.0087	0.4797	-0.0763	0.235	27.1902	139.0099	27.4784
59	2.3027	-0.3541	0.6836	2.5075	0.1111	3.4426	-0.061	0.3611	-0.0373	-0.1417	-0.005	-0.09	0.0557	0.3017	0.0162	0.2731	0.0013	0.0282	0.4962	-0.1177	0.261	28.2358	128.3708	26.3752
60	2.1702	2.629	-0.3234	5.3376	-0.8831	0.8707	-0.1494	0.4683	-0.9457	0.0986	0.0849	-1.314	0.0968	0.4592	-0.001	0.4474	0.0622	0.0528	0.6332	-0.1137	0.5595	37.4563	123.9352	31.863
61	2.2787	-2.127	-1.3422	4.8916	2.6114	2.2794	0.0345	0.1947	0.1069	-0.128	0.0633	-0.1135	-0.1039	0.0244	-0.0417	0.2715	-0.0605	0.0012	0.5039	0.0187	0.2558	33.6109	150.1179	38.3517
62	5.1184	1.5557	-1.3854	6.3392	-0.6338	7.5401	-0.2094	0.8893	1.0572	-0.5961	-0.1109	0.7087	-1.1488	-0.5285	0.3112	0.5293	-0.055	-0.0483	0.5894	0.0629	0.4146	30.2303	152.4486	31.4723
63	2.3935	-0.0724	-0.9018	1.9169	1.1169	3.9949	-0.2241	0.1346	0.1828	-0.2911	0.3704	-0.4816	-0.3089	0.6983	-0.1277	0.2969	-0.1243	0.0525	0.5704	-0.0401	0.3114	42.838	148.8038	39.236
64	3.8653	-0.7333	-0.0275	3.0961	-0.1436	2.5123	0.2244	0.4849	-0.499	-0.4308	-0.1629	0.3799	0.221	-0.0269	-0.0307	0.4011	0.0875	-0.1107	0.342	-0.0991	0.3394	-1.5437	126.5396	42.3707
65	1.9307	-0.0034	0.5398	2.1013	0.9529	3.2287	0.1467	0.2958	-0.0483	-0.2046	-0.1064	-0.0891	0.0618	0.2151	-0.0133	0.2798	0.0706	-0.0118	0.2985	-0.0328	0.1999	19.4411	127.6015	53.6774
66	4.5044	-1.8984	-0.0833	3.6069	0.4853	2.5115	-0.1859	-0.1824	0.1184	0.1455	0.0753	-0.0645	-0.0827	0.4084	0.062	0.2935	-0.0823	-0.054	0.2275	0.0956	0.3399	28.087	166.5476	50.8312
67	2.997	-0.1723	1.5865	1.9787	-0.32	2.1084	0.0147	-0.0291	-0.0715	0.1938	-0.1182	0.0673	-0.1168	0.1772	0.0827	0.3666	-0.0899	-0.0207	0.313	0.0633	0.4206	15.4395	169.3806	44.7279
68	2.2646	-0.5596	0.4592	2.0346	0.0258	3.7494	-0.1195	0.4128	0.2457	-0.3142	-0.0933	-0.0749	-0.2165	-0.081	0.0795	0.3844	-0.125	-0.0555	0.3077	0.1378	0.5478	27.2657	174.0661	44.6068
69	1.3097	-1.218	-0.0661	1.9139	-0.0904	0.1814	-0.347	0.1361	0.9943	0.2154	0.0996	-0.5353	-0.6718	0.2932	0.2021	0.5596	-0.1201	-0.1948	0.4333	0.0724	0.7303	32.2156	180.5844	55.0571
70	6.7774	0.0815	-0.2562	2.5403	-1.2682	4.2107	-0.9201	-0.9654	0.2781	0.5254	0.6991	0.193	0.048	-0.5703	0.1505	0.6593	0.1677	0.0335	0.5425	0.0062	0.49	9.4286	174.9373	63.5817
71	7.0983	4.7725	0.4417	3.2252	0.5007	2.4004	-0.6532	-0.2077	-1.1358	-0.1066	-0.3887	-0.0854	0.45	-0.377	1.1652	0.5936	-0.1715	0.0071	0.9834	0.1202	0.7307	0.0494	166.8741	58.462
72	6.291	-0.7786	2.7164	1.5836	1.0104	5.0365	-0.2039	-0.636	0.2867	-0.6873	-0.0681	-0.0025	-0.0223	-0.2364	0.1719	0.4619	0.0392	-0.0228	0.2573	0.0433	0.4182	5.304	177.6114	54.9423
73	3.0038	0.0441	0.714	1.9606	-0.4078	4.4705	-0.5435	-1.2456	0.7353	0.6247	0.4546	-0.0868	-0.6573	-0.2008	-0.1446	0.8113	0.2756	-0.0678	0.6766	-0.1851	0.668	8.6383	184.8203	66.2932

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'C' and (resid 1 through 25 )
2	X-RAY DIFFRACTION	2	chain 'C' and (resid 26 through 68 )
3	X-RAY DIFFRACTION	3	chain 'C' and (resid 69 through 99 )
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 100 through 124 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 125 through 138 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 139 through 168 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 169 through 184 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 1 through 25 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 26 through 68 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 69 through 91 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 92 through 111 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 112 through 123 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 124 through 182 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 2 through 13 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 14 through 25 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 26 through 40 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 41 through 50 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 51 through 79 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 80 through 91 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 92 through 123 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 124 through 138 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 139 through 168 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 169 through 185 )
24	X-RAY DIFFRACTION	24	chain 'H' and (resid 1 through 12 )
25	X-RAY DIFFRACTION	25	chain 'H' and (resid 13 through 24 )
26	X-RAY DIFFRACTION	26	chain 'H' and (resid 25 through 36 )
27	X-RAY DIFFRACTION	27	chain 'H' and (resid 37 through 46 )
28	X-RAY DIFFRACTION	28	chain 'H' and (resid 47 through 61 )
29	X-RAY DIFFRACTION	29	chain 'H' and (resid 62 through 72 )
30	X-RAY DIFFRACTION	30	chain 'H' and (resid 73 through 105 )
31	X-RAY DIFFRACTION	31	chain 'H' and (resid 106 through 118 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 119 through 130 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 131 through 149 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 150 through 161 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 162 through 175 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 1 through 12 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 13 through 24 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 25 through 36 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 37 through 46 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 47 through 61 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 62 through 72 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 73 through 91 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 92 through 105 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 106 through 118 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 119 through 140 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 141 through 149 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 150 through 161 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 162 through 175 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 2 through 36 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 37 through 72 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 73 through 91 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 92 through 140 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 141 through 175 )
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 0 through 36 )
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 37 through 91 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 92 through 175 )
57	X-RAY DIFFRACTION	57	chain 'I' and (resid -1 through 12 )
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 13 through 36 )
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 37 through 72 )
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 73 through 91 )
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 92 through 119 )
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 120 through 140 )
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 141 through 175 )
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 1 through 91 )
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 92 through 175 )
66	X-RAY DIFFRACTION	66	chain 'A' and (resid 2 through 25 )
67	X-RAY DIFFRACTION	67	chain 'A' and (resid 26 through 40 )
68	X-RAY DIFFRACTION	68	chain 'A' and (resid 41 through 68 )
69	X-RAY DIFFRACTION	69	chain 'A' and (resid 69 through 99 )
70	X-RAY DIFFRACTION	70	chain 'A' and (resid 100 through 127 )
71	X-RAY DIFFRACTION	71	chain 'A' and (resid 128 through 138 )
72	X-RAY DIFFRACTION	72	chain 'A' and (resid 139 through 157 )
73	X-RAY DIFFRACTION	73	chain 'A' and (resid 158 through 180 )

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