PDB-4eee: Crystal Structure of YLDV 14L IL-18 Binding Protein in Complex wi...

ID or keywords:

Entry

Database: PDB / ID: 4eee

Title

Crystal Structure of YLDV 14L IL-18 Binding Protein in Complex with Human IL-18

Components

14L protein
Interleukin-18

Keywords

CYTOKINE/Viral protein / Interleukin-18 Binding Protein / beta trefoil / Immunoglobulin fold / Yaba / YLDV / Cytokine Signaling / CYTOKINE-Viral protein complex

Function / homology

Function and homology information

interleukin-18 receptor binding / Interleukin-18 signaling / positive regulation of tissue remodeling / positive regulation of T-helper 2 cell differentiation / positive regulation of T-helper 1 cell cytokine production / positive regulation of macrophage derived foam cell differentiation / positive regulation of interleukin-13 production / positive regulation of neuroinflammatory response / interleukin-18-mediated signaling pathway / natural killer cell mediated cytotoxicity ...interleukin-18 receptor binding / Interleukin-18 signaling / positive regulation of tissue remodeling / positive regulation of T-helper 2 cell differentiation / positive regulation of T-helper 1 cell cytokine production / positive regulation of macrophage derived foam cell differentiation / positive regulation of interleukin-13 production / positive regulation of neuroinflammatory response / interleukin-18-mediated signaling pathway / natural killer cell mediated cytotoxicity / negative regulation of myoblast differentiation / type 2 immune response / natural killer cell activation / neutrophil activation / sleep / Interleukin-1 processing / positive regulation of NK T cell proliferation / triglyceride homeostasis / positive regulation of natural killer cell proliferation / positive regulation of granulocyte macrophage colony-stimulating factor production / T-helper 1 type immune response / positive regulation of activated T cell proliferation / positive regulation of interleukin-17 production / Interleukin-10 signaling / establishment of skin barrier / Pyroptosis / regulation of cell adhesion / Purinergic signaling in leishmaniasis infection / positive regulation of chemokine production / positive regulation of tyrosine phosphorylation of STAT protein / cytokine activity / cholesterol homeostasis / positive regulation of smooth muscle cell proliferation / positive regulation of inflammatory response / positive regulation of non-canonical NF-kappaB signal transduction / positive regulation of type II interferon production / cell-cell signaling / positive regulation of cold-induced thermogenesis / peptidase activity / positive regulation of NF-kappaB transcription factor activity / cellular response to lipopolysaccharide / angiogenesis / Interleukin-4 and Interleukin-13 signaling / cell population proliferation / positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / defense response to Gram-positive bacterium / inflammatory response / protein serine/threonine kinase activity / positive regulation of transcription by RNA polymerase II / proteolysis / extracellular space / extracellular region / cytosol
Similarity search - Function

Biological species

Yaba-like disease virus

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.71 Å

Authors

Krumm, B.E. / Xiang, Y. / Deng, J.

Citation

Journal: Plos Pathog. / Year: 2012
Title: A unique bivalent binding and inhibition mechanism by the yatapoxvirus interleukin 18 binding protein.
Authors: Krumm, B. / Meng, X. / Wang, Z. / Xiang, Y. / Deng, J.

History

Deposition	Mar 28, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 26, 2012	Provider: repository / Type: Initial release
Revision 1.1	Nov 15, 2017	Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software
Revision 1.2	Sep 13, 2023	Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4eee.cif.gz	233.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4eee_validation.pdf.gz	435.6 KB	Display	wwPDB validaton report
Full document	4eee_full_validation.pdf.gz	439.5 KB	Display
Data in XML	4eee_validation.xml.gz	19.9 KB	Display
Data in CIF	4eee_validation.cif.gz	26.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ee/4eee ftp://data.pdbj.org/pub/pdb/validation_reports/ee/4eee	HTTPS FTP

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Related structure data

Related structure data	4ekxC 3f62S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6hr2-1 2gv5-1 4ndk-d 5mh2-d 5d62-1 6wfo-d 4pzu-1 4xhd-2 1xqh-d 4u1d-1 Search similar-shape structures by Omokage search (details) 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	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #214 - Oct 2017 Chimeric Antigen Receptors similarity (7) #56 - Aug 2004 Caspases similarity (3) #122 - Feb 2010 Enhanceosome similarity (3) #224 - Aug 2018 Legumain similarity (3) #79 - Jul 2006 Amyloid-beta Precursor Protein similarity (1) #189 - Sep 2015 Amyloids similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #267 - Mar 2022 Vascular Endothelial Growth Factor (VegF similarity (1) #202 - Oct 2016 Dipeptidyl Peptidase 4 similarity (1) #213 - Sep 2017 Sirtuins similarity (1) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (1) #233 - May 2019 S-Nitrosylated Hemoglobin similarity (1) #261 - Sep 2021 DNA-Sequencing Nanopores similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#21 - Sep 2001
Antibodies
similarity (1)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#214 - Oct 2017
Chimeric Antigen Receptors
similarity (7)
#56 - Aug 2004
Caspases
similarity (3)
#122 - Feb 2010
Enhanceosome
similarity (3)
#224 - Aug 2018
Legumain
similarity (3)
#79 - Jul 2006
Amyloid-beta Precursor Protein
similarity (1)
#189 - Sep 2015
Amyloids
similarity (1)
#31 - Jul 2002
p53 Tumor Suppressor
similarity (1)
#267 - Mar 2022
Vascular Endothelial Growth Factor (VegF
similarity (1)
#202 - Oct 2016
Dipeptidyl Peptidase 4
similarity (1)
#213 - Sep 2017
Sirtuins
similarity (1)
#221 - May 2018
Human Papillomavirus and Vaccines
similarity (1)
#234 - Jun 2019
MDM2 and Cancer
similarity (1)
#233 - May 2019
S-Nitrosylated Hemoglobin
similarity (1)
#261 - Sep 2021
DNA-Sequencing Nanopores
similarity (1)

Deposited unit

A: 14L protein

B: Interleukin-18

C: 14L protein

D: Interleukin-18

63.9 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	76.380, 41.771, 104.431
Angle α, β, γ (deg.)	90.00, 98.27, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
1	2
2	2
1	3
2	3
1	4
2	4
1	5
2	5

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and (resseq 21:130 )
2	1	1	chain C and (resseq 21:130 )
1	1	2	chain B and (resseq 1:32 )
2	1	2	chain D and (resseq 1:32 )
1	1	3	Chain B and (resseq 45:66 )
2	1	3	Chain D and (resseq 45:66 )
1	1	4	Chain B and (resseq 72:128 )
2	1	4	Chain D and (resseq 72:128 )
1	1	5	Chain B and (resseq 136:154 )
2	1	5	Chain D and (resseq 136:154 )

NCS ensembles :

ID
1
2
3
4
5

#1: Antibody	14L protein Mass: 13997.373 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Yaba-like disease virus / Gene: 14L / Plasmid: pSKB3 / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta-Gami 2 / References: UniProt: Q9DHU8
#2: Protein	Interleukin-18 / IL-18 / Iboctadekin / Interferon gamma-inducing factor / IFN-gamma-inducing factor / Interleukin-1 ...IL-18 / Iboctadekin / Interferon gamma-inducing factor / IFN-gamma-inducing factor / Interleukin-1 gamma / IL-1 gamma Mass: 17959.145 Da / Num. of mol.: 2 / Mutation: C38S, K67A, C68S, E69A, K70A, I71A, C76S, C127S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: IGIF, IL-18, IL18, IL1F4 / Plasmid: pSKB3 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q14116
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 22 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.58 Å³/Da / Density % sol: 52.31 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 18% PEG 3350, 0.1M BIS-TRIS PROPANE/CITRIC ACID PH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97911 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jul 19, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97911 Å / Relative weight: 1
Reflection	Resolution: 2.7→50 Å / Num. all: 18254 / Num. obs: 18239 / % possible obs: 99.9 % / Observed criterion σ(F): 10.7 / Observed criterion σ(I): 10.6 / R_sym value: 0.122
Reflection shell	Resolution: 2.7→2.8 Å / Redundancy: 3.4 % / R_merge(I) obs: 0.507 / Mean I/σ(I) obs: 1.8 / R_sym value: 0.678 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
PHENIX	1.7.1_743	refinement
PDB_EXTRACT	3.1	data extraction
HKL-2000		data collection
DENZO		data reduction
SCALEPACK		data scaling
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3F62

3f62

Resolution: 2.71→37.27 Å / Occupancy max: 1 / Occupancy min: 0 / SU ML: 1.11 / σ(F): 1.34 / Phase error: 28.99 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.27	3461	10.01 %
R_work	0.219	-	-
obs	0.224	18239	99.1 %

Solvent computation

Shrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 35.7 Å² / k_sol: 0.3 e/Å³

Displacement parameters

B_iso mean: 60.75 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.6012 Å²	0 Å²	-3.9271 Å²
2-	-	12.3146 Å²	0 Å²
3-	-	-	-8.7134 Å²

Refinement step

Cycle: LAST / Resolution: 2.71→37.27 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4218	0	0	22	4240

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	4313
X-RAY DIFFRACTION	f_angle_d	0.904	5798
X-RAY DIFFRACTION	f_dihedral_angle_d	18.464	1662
X-RAY DIFFRACTION	f_chiral_restr	0.057	641
X-RAY DIFFRACTION	f_plane_restr	0.005	741

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	913	X-RAY DIFFRACTION	POSITIONAL
1	2	C	913	X-RAY DIFFRACTION	POSITIONAL	0.09
2	1	B	266	X-RAY DIFFRACTION	POSITIONAL
2	2	D	266	X-RAY DIFFRACTION	POSITIONAL	0.035
3	1	B	170	X-RAY DIFFRACTION	POSITIONAL
3	2	D	170	X-RAY DIFFRACTION	POSITIONAL	0.101
4	1	B	459	X-RAY DIFFRACTION	POSITIONAL
4	2	D	459	X-RAY DIFFRACTION	POSITIONAL	0.036
5	1	B	138	X-RAY DIFFRACTION	POSITIONAL
5	2	D	138	X-RAY DIFFRACTION	POSITIONAL	0.042

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 (%)
2.71-2.7421	0.4473	128	0.3746	1157	X-RAY DIFFRACTION	90
2.7421-2.7812	0.4592	136	0.3686	1241	X-RAY DIFFRACTION	98
2.7812-2.8227	0.3947	136	0.3564	1256	X-RAY DIFFRACTION	99
2.8227-2.8668	0.4551	127	0.3449	1182	X-RAY DIFFRACTION	99
2.8668-2.9138	0.3881	143	0.3319	1276	X-RAY DIFFRACTION	99
2.9138-2.964	0.4018	139	0.3156	1261	X-RAY DIFFRACTION	100
2.964-3.0179	0.3213	137	0.3007	1230	X-RAY DIFFRACTION	99
3.0179-3.0759	0.2842	135	0.2804	1247	X-RAY DIFFRACTION	100
3.0759-3.1387	0.3295	141	0.28	1243	X-RAY DIFFRACTION	100
3.1387-3.2069	0.3484	144	0.2578	1293	X-RAY DIFFRACTION	99
3.2069-3.2815	0.3222	135	0.2407	1207	X-RAY DIFFRACTION	100
3.2815-3.3635	0.3085	139	0.2317	1247	X-RAY DIFFRACTION	100
3.3635-3.4543	0.2922	140	0.2193	1279	X-RAY DIFFRACTION	100
3.4543-3.5559	0.2568	142	0.2334	1215	X-RAY DIFFRACTION	100
3.5559-3.6706	0.2764	142	0.2038	1264	X-RAY DIFFRACTION	100
3.6706-3.8017	0.255	142	0.2234	1291	X-RAY DIFFRACTION	99
3.8017-3.9537	0.298	135	0.2106	1224	X-RAY DIFFRACTION	100
3.9537-4.1334	0.2446	139	0.1842	1267	X-RAY DIFFRACTION	99
4.1334-4.3511	0.219	143	0.162	1233	X-RAY DIFFRACTION	100
4.3511-4.6232	0.191	142	0.1448	1250	X-RAY DIFFRACTION	99
4.6232-4.9794	0.1925	138	0.1448	1228	X-RAY DIFFRACTION	100
4.9794-5.4791	0.2111	140	0.1676	1269	X-RAY DIFFRACTION	99
5.4791-6.2687	0.2485	136	0.2227	1244	X-RAY DIFFRACTION	99
6.2687-7.8855	0.2612	142	0.2158	1262	X-RAY DIFFRACTION	100
7.8855-37.265	0.2266	140	0.2134	1236	X-RAY DIFFRACTION	99

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	2.7548	-1.1784	-2.2479	0.8639	2.0757	5.2857	0.5391	1.6862	0.3983	-0.0609	0.1356	-0.0311	-2.0395	1.6976	0.5786	0.6918	0.0609	-0.0222	0.8895	0.3401	0.4968	47.1839	26.2761	58.4942
2	8.1416	1.7949	3.7483	2.7026	1.3032	4.8069	0.0918	0.1016	-0.4825	-0.5784	-0.1342	0.2281	-0.1115	-0.6344	-0.0468	0.469	-0.0121	-0.0358	0.3115	-0.0063	0.3657	54.4053	16.7864	74.5885
3	4.9492	-3.4464	-1.2067	2.7286	-0.524	5.7801	-0.0564	-0.8405	0.001	0.355	0.6058	-0.2262	0.7783	1.0468	-0.0659	0.7497	-0.0633	-0.2783	0.5199	0.1987	0.4582	55.7681	14.1385	87.8315
4	6.2387	-2.9821	5.4784	9.3875	-4.5664	6.5138	0.355	1.5191	0.5142	-0.3887	0.4786	-0.1371	-0.1863	1.2721	-0.1074	0.2257	0.004	0.0666	0.535	0.094	0.3311	49.9462	21.3843	74.4403
5	0.1204	0.2051	0.1008	3.2623	1.3816	4.5695	-0.6925	0.4432	-0.1574	-0.93	-0.026	-0.823	-0.4205	1.061	-0.2807	0.8219	0.1375	0.5208	-0.1964	0.7285	0.5826	41.604	28.968	61.3103
6	3.7785	-0.6797	0.5833	8.166	-3.2672	4.2693	-0.3809	-0.2521	0.2157	0.4306	1.1572	1.7035	0.223	0.3879	-0.6699	0.3208	0.1359	-0.0216	0.4992	0.0392	0.511	38.7182	17.1969	72.7953
7	8.7329	0.6295	-1.7677	7.6835	-3.6232	1.9609	-0.4122	-0.6876	-0.5633	1.1999	0.3124	-1.003	-1.1078	-0.5013	-0.2257	0.4133	0.0155	0.0009	0.3277	0.0604	0.4213	35.4295	12.6137	83.9203
8	8.0463	3.0657	-1.3837	3.2407	-2.8201	3.2648	0.2219	-0.7384	0.761	0.6098	-0.0042	0.5098	-0.6012	0.4729	-0.0692	0.637	0.132	-0.0608	0.5769	-0.046	0.4341	42.3728	22.3266	82.5981
9	6.3849	-0.6389	3.067	2.5999	-2.934	4.2248	0.3631	-0.2482	1.6709	-0.3024	0.7103	-0.256	-1.4461	2.0342	-0.5936	0.7442	-0.2436	0.0198	0.7163	0.0585	0.8079	46.3339	33.653	65.8444
10	5.842	-1.6217	1.6557	2.3121	0.7675	5.292	0.1675	-0.6782	-0.1913	-0.0437	0.4468	-0.2357	0.2119	0.1873	-0.4604	0.3809	-0.0129	0.0294	0.4325	0.0133	0.3535	47.412	17.742	83.1431
11	0.1958	0.0293	-0.3912	3.8469	0.3616	0.8297	0.2104	0.3595	-0.5529	0.5117	-0.1801	-0.3107	0.2652	-0.1169	-0.173	0.7264	0.188	-0.3898	-1.0156	0.1705	0.8324	48.9123	3.9837	85.6262
12	9.2853	-6.9542	7.1807	5.2459	-5.3904	5.5281	-0.5308	0.4697	-1.0794	0.3487	0.8175	-0.1833	-0.2987	0.3253	-0.2889	0.5435	0.0292	0.0046	0.1952	-0.0525	0.3353	44.6244	10.4272	74.9337
13	6.822	-3.4871	-0.9301	3.4122	-3.5516	9.8264	-0.1543	-0.351	-0.88	-0.3596	-0.5055	1.1102	1.0036	-0.9612	0.39	0.3181	-0.0176	-0.0829	0.4729	-0.093	0.5439	39.6684	18.4124	63.3744
14	6.8163	0.1733	1.6294	2.9292	1.4288	1.8746	-0.3557	0.3739	0.0793	-0.0643	0.098	-0.9287	-0.2803	0.1397	-0.0392	0.5042	0.66	-0.129	-0.7259	-0.0584	0.4494	52.7186	7.6684	75.3958
15	2.3872	-0.19	-3.517	0.0222	0.3102	5.1924	-0.1454	-1.4861	-0.6839	-1.6958	-1.515	0.3963	0.9766	0.1346	0.7917	0.6374	0.2907	-0.1065	0.7121	0.068	1.0001	62.9852	5.9613	78.8317
16	5.2641	0.1401	0.0025	7.5461	-3.5585	5.4096	0.3079	-0.823	0.2818	0.554	-0.7463	-0.2869	-0.3795	0.9173	0.2824	0.4693	-0.0406	0.0328	0.3531	-0.0198	0.2633	29.8781	26.4748	72.6154
17	6.4187	-2.2404	2.7665	2.6882	-2.7747	2.9377	1.3477	0.5407	0.5102	-0.932	-0.132	0.0617	0.0513	1.156	-0.3407	0.4368	0.0548	0.1971	0.385	0.0204	0.5685	22.2277	34.9011	54.2493
18	4.9872	3.7814	-1.0695	3.6289	0.9402	4.2064	0.6977	-1.1707	0.4947	0.9193	-1.0402	1.811	-0.0706	-2.0228	0.0504	0.4603	0.3403	0.1474	0.752	-0.0328	0.8854	10.3809	35.2022	64.4098
19	1.6618	2.215	-1.2659	5.4932	1.2863	6.3163	0.5764	0.2646	1.3636	-0.1438	0.455	1.2908	-0.5396	0.6564	0.5714	0.2243	0.0222	0.009	0.3641	0.0049	0.7145	14.4787	36.5609	58.5551
20	0.1718	0.4781	-0.7429	1.3265	-2.0336	3.2692	0.2722	0.1634	0.1966	0.7051	0.065	0.9667	-1.4635	0.5713	0.105	0.5199	0.004	0.029	0.1713	-0.0918	0.5674	21.2889	35.945	67.0787
21	8.9931	-6.0003	-0.8977	6.224	-1.4107	8.0444	0.015	0.0893	-0.0368	-0.0376	-0.8952	-0.2651	-0.8026	0.9756	0.5044	0.1827	-0.0618	-0.0552	0.3753	0.0046	0.4059	32.4316	16.9135	71.6171
22	6.1744	0.4556	-0.3993	6.1289	1.0489	5.1379	-0.0082	-0.865	0.4058	0.4697	0.2595	0.3343	0.2216	0.2423	-0.1408	0.3593	0	0.0336	0.3581	0.0094	0.2989	21.4505	25.2983	69.234
23	3.0947	-0.9155	-1.3375	0.6146	0.4988	2.0582	-0.1413	-0.5112	0.2291	-0.7607	0.6103	1.0882	0.1931	-0.3166	-0.4436	0.2431	-0.0971	-0.0491	0.3697	0.067	0.4687	12.5289	21.1505	65.167
24	6.6448	-1.1079	1.2736	6.4221	-0.4095	4.5189	-0.1078	-1.5127	0.0311	1.3668	-0.5604	-0.2342	0.4405	-0.7112	-0.0449	0.3675	-0.0946	0.1847	0.7262	0.0762	0.2542	21.7339	20.7877	77.4156
25	4.5855	0.1591	-1.6066	4.9644	-4.0299	8.8908	-0.092	-0.2088	0.009	-1.2524	0.0024	-0.1625	1.9486	0.6479	0.1778	0.5561	0.1019	-0.0359	0.4005	0.0844	0.345	28.8304	21.6287	60.0472
26	3.3848	-1.0018	1.3196	2.9234	-4.533	7.5357	0.372	-0.0172	0.1111	-1.6079	-0.0665	0.466	1.5097	-0.0114	-0.1259	0.5649	-0.0181	-0.0685	0.3513	-0.0854	0.2541	20.0691	19.113	57.9002
27	4.1386	3.4417	2.3438	2.9397	2.2603	2.6022	0.4305	0.3739	0.2011	-1.174	0.0877	0.138	-0.3472	-0.2337	-0.4179	0.6396	0.0992	-0.062	0.4983	0.1249	0.7602	7.9989	32.2703	50.5555
28	8.8118	2.7014	-5.8766	6.0244	0.0984	4.6019	0.8075	0.306	0.7126	-1.0702	0.4974	0.9309	-0.2298	0.0331	0.4528	0.3524	-0.0388	-0.2154	0.2887	-0.0987	0.2715	15.1039	23.7499	56.1176
29	3.4345	-0.348	-2.9708	6.1198	0.125	2.5663	-0.6255	-0.1003	0.2195	-1.4841	0.8302	-1.0369	-0.2594	-1.0436	-0.547	0.4906	-0.2871	-0.2019	0.7813	-0.7806	-0.2291	23.3348	15.5577	48.2782
30	6.4032	3.8871	3.0936	9.8932	5.8707	3.7699	0.1647	0.6366	0.0093	-0.2306	-0.2657	-0.3328	-0.3188	0.319	-0.1445	0.2781	0.0357	-0.0542	0.4015	0.0759	0.3682	26.4225	29.4768	54.3917
31	6.3238	-1.0289	-4.3722	0.6601	1.6033	4.6055	0.4775	-0.57	0.6744	-0.5515	-0.0689	0.5361	-0.7791	0.5303	-0.7781	0.7964	0.0779	0.1742	0.6198	0.1677	0.4344	58.942	24.2641	103.0935
32	4.3869	0.1263	2.4721	3.2748	0.9242	7.1304	-0.2568	1.3036	0.2212	0.0348	0.2476	0.3592	-1.0079	1.0163	0.256	0.3668	-0.0586	-0.0559	0.558	0.0816	0.4604	60.5649	18.9687	75.1825
33	5.7931	1.1588	5.2643	2.5876	1.7434	5.001	0.1822	0.1127	-0.1487	-0.0312	0.29	0.1701	1.1345	-0.3801	-0.5237	0.342	-0.0563	0.0669	0.4388	-0.0351	0.3745	63.0834	24.4877	86.3983
34	6.5593	4.249	0.1478	6.4381	-2.8583	2.3666	0.9778	-1.1979	1.9881	0.7337	-1.2002	1.1685	-0.2416	0.3033	-0.4761	-0.1224	-0.0633	0.2315	0.4328	-0.0612	0.7407	68.0765	32.3659	92.9416
35	6.0428	1.2467	-3.9749	2.3934	-3.265	8.6762	0.2082	0.8536	1.0107	-0.0479	-0.0365	-0.1463	-0.8541	1.2148	-0.3989	0.4716	-0.1293	-0.1421	0.4124	0.0588	0.4034	70.9538	24.5927	79.9187
36	7.9926	-5.8341	2.9603	9.8611	-3.2181	1.3102	-0.2574	0.9073	0.3177	0.0636	0.2865	-1.7684	1.4545	1.1431	-0.1502	0.6538	0.045	-0.0604	0.5306	-0.1699	0.4784	78.685	21.451	75.0247
37	8.2196	-1.1276	2.4179	9.2723	-0.5722	0.7106	-0.1529	0.4399	1.5954	-0.7138	-0.3624	0.1277	-0.806	0.192	-0.7413	0.5344	0.0541	0.1294	1.2094	-0.2408	0.5486	77.1375	28.6631	69.9784
38	6.9798	0.7073	-2.6716	2.9488	-2.2919	2.457	0.1179	1.8421	0.7123	0.7619	0.5672	0.3592	0.0485	0.5751	-0.4196	0.685	-0.082	-0.1283	0.8889	0.1303	0.4794	70.1249	27.5652	67.815
39	6.0064	1.8826	-6.2468	1.6158	-2.3515	6.6381	1.6025	0.5335	1.4779	0.321	-0.146	0.2576	-1.5712	0.2547	-1.0754	0.691	0.1117	0.091	0.6646	0.0599	0.7745	62.6959	34.6532	80.859
40	5.4748	2.8292	-4.4235	6.7488	0.3493	4.8674	-0.2274	0.4602	-0.5537	-0.0854	1.0424	1.0053	0.0407	-1.0018	0.2478	0.7945	-0.2437	0.475	1.927	0.365	0.5843	57.8835	31.928	95.1028
41	4.4413	-0.02	-0.7233	3.335	2.9023	9.745	0.0158	-0.0759	0.6231	0.1865	0.4563	0.7845	-0.0604	0.9509	-0.2589	0.564	0.009	-0.0161	0.2817	-0.0033	0.6537	63.0641	26.966	78.4105
42	3.5868	-1.6734	0.2702	2.6964	0.5176	4.8638	0.4435	0.9083	-0.0877	-0.398	0.5654	-0.1062	-0.4306	0.4951	0.6822	0.7373	0.2133	0.0399	1.2595	-0.1137	-0.4311	69.7608	18.01	62.0551
43	1.6696	-0.3963	-2.394	5.7824	0.0667	5.0404	-0.6186	0.2658	-1.0087	0.0389	-0.1529	0.4852	0.4921	0.3954	0.37	0.406	-0.0159	0.1182	0.8287	-0.1582	0.7381	71.0346	15.1077	68.2685
44	3.1513	1.7561	1.8232	3.3909	0.531	5.7283	1.1531	0.2401	-0.319	0.235	-0.8831	-0.1932	0.2362	2.5183	-0.0518	0.3737	-0.0963	-0	0.5291	-0.0921	0.384	72.1144	22.4742	87.9997
45	6.6982	5.0202	6.2974	3.9252	5.3284	7.5914	0.4221	-0.6306	-0.3828	0.3048	-0.8896	0.4567	1.6855	-0.4618	0.8311	0.6649	0.128	-0.068	0.3618	-0.0668	0.5407	68.7754	15.2707	79.7429
46	7.749	-4.674	-4.9122	3.7748	4.4434	5.4298	-0.4847	0.8315	-0.9051	0.5252	-0.1451	0.121	1.9369	1.0743	0.8663	0.827	0.0348	-0.0197	0.9047	-0.1603	0.533	62.7297	8.5179	70.0532
47	3.4738	-3.1737	-4.5936	9.7023	2.9329	6.3097	-0.9088	0.1358	0.0952	0.4669	0.4373	0.0167	0.4188	-0.5316	-0.2335	0.4082	0.1381	0.0563	0.6117	-0.0758	0.453	77.172	34.1047	82.5168
48	4.8733	-0.479	-1.4506	6.9615	-4.9318	4.1361	-0.0662	-0.4615	0.2127	-0.0024	0.2482	-0.0321	-0.8253	0.5417	-0.3788	0.6845	0.0946	-0.0862	0.2663	-0.1816	0.4669	73.5547	41.1502	96.6903
49	6.3084	0.1337	1.801	1.1191	-1.0915	2.3663	0.0524	-0.9321	0.7835	-0.4339	-0.0722	0.8329	-1.4134	0.8275	-0.1471	1.006	-0.2425	0.1263	0.5153	-0.0524	0.4883	81.751	43.2775	107.27
50	5.4291	1.9746	-1.8451	6.19	-1.6795	5.5522	-0.1415	-0.2182	1.6557	0.7888	0.1945	0.297	-0.7026	0.6386	-0.3702	1.056	-0.6143	-0.2493	0.874	0.0088	0.8833	86.5595	46.5169	105.5039
51	2.6604	0.9208	1.3581	2.3399	2.0915	1.9149	0.5229	-0.2194	0.0357	0.8172	0.0217	-1.0339	0.2937	-0.3133	-0.7236	0.4681	0.0506	-0.0797	0.678	0.0789	0.4649	77.3763	37.283	90.2662
52	6.9409	2.2957	1.2897	9.4195	3.194	5.8349	-0.0404	0.7039	0.575	-0.7673	0.7027	-0.1203	-0.5285	1.1485	-0.1619	0.5083	-0.0287	0.0454	0.5323	0.0058	0.4005	82.9795	37.7954	90.7336
53	7.2368	-0.4764	-0.8354	6.921	1.156	5.7592	0.4145	0.5606	0.6932	-1.2106	1.114	0.4548	-0.7727	1.4328	-1.2462	0.7454	-0.3149	0.1207	1.217	0.1348	0.5859	91.173	42.1649	92.1112
54	6.4418	0.5833	2.3239	8.8538	1.3125	1.9771	0.3465	1.0509	1.6385	-0.4819	-0.3314	-0.7432	-0.3423	0.1669	0.2574	0.3398	0.0663	0.0571	0.6862	0.2254	0.6119	83.4758	36.5354	80.2023
55	4.1086	1.3733	-3.1002	3.1882	-1.2634	8.0339	0.0831	-0.8026	0.4829	0.2073	0.1343	-0.3229	1.1614	1.3001	-0.0985	0.521	-0.0267	-0.0486	0.448	-0.0609	0.4008	80.4979	28.8594	96.8694
56	4.3964	-0.3225	-3.3156	7.7567	3.4778	9.235	0.2811	0.7242	0.6785	0.619	0.5861	-1.0182	-0.2812	1.7845	-1.1589	0.6321	-0.0573	-0.1247	0.6957	0.0084	0.6071	89.3794	31.0423	99.0462
57	0.0094	0.2035	-0.134	5.1055	-3.2551	2.0822	1.3715	-0.5657	-0.1819	1.1075	0.4665	-0.7424	-0.738	0.3383	-0.9726	0.8212	-0.2296	-0.1805	0.9202	-0.1261	0.7274	93.1618	43.8217	112.8201
58	2.1762	0.0475	-0.5048	7.2388	-5.8789	4.8764	0.7722	-0.0006	0.3089	-0.024	-0.0063	0.3119	0.2987	-0.1046	-1.4364	0.4064	-0.0823	-0.059	0.9318	0.0516	0.6252	91.2318	36.2221	103.5154
59	3.8064	-3.5282	-0.237	5.848	2.9424	2.938	-0.8093	-0.2015	0.8098	0.914	-0.5984	0.2917	0.125	0.0692	1.7092	1.4864	0.0862	-0.2005	0.8049	-0.0511	0.9259	90.3416	23.2277	103.8228
60	9.3967	-5.0813	1.1575	3.7082	0.6365	4.5347	1.327	-0.7785	0.0131	1.3682	-0.5897	-1.1186	0.3447	0.2478	0.3313	0.7053	-0.3249	-0.2546	0.6625	0.0319	0.8417	83.2232	29.7327	107.9256
61	4.8523	-5.2376	3.3213	5.6527	-3.5193	2.6725	0.567	-0.3001	-0.2592	-0.1317	0.3537	-0.2319	-0.6277	0.7626	-0.0477	0.5282	-0.2998	0.1411	1.1405	-0.1309	0.5914	70.6966	39.2039	101.2481

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 21:26)
2	X-RAY DIFFRACTION	2	(chain A and resid 27:33)
3	X-RAY DIFFRACTION	3	(chain A and resid 34:39)
4	X-RAY DIFFRACTION	4	(chain A and resid 40:46)
5	X-RAY DIFFRACTION	5	(chain A and resid 47:50)
6	X-RAY DIFFRACTION	6	(chain A and resid 51:63)
7	X-RAY DIFFRACTION	7	(chain A and resid 64:70)
8	X-RAY DIFFRACTION	8	(chain A and resid 71:82)
9	X-RAY DIFFRACTION	9	(chain A and resid 83:90)
10	X-RAY DIFFRACTION	10	(chain A and resid 91:100)
11	X-RAY DIFFRACTION	11	(chain A and resid 101:106)
12	X-RAY DIFFRACTION	12	(chain A and resid 107:112)
13	X-RAY DIFFRACTION	13	(chain A and resid 113:121)
14	X-RAY DIFFRACTION	14	(chain A and resid 122:129)
15	X-RAY DIFFRACTION	15	(chain A and resid 130:134)
16	X-RAY DIFFRACTION	16	(chain B and resid 1:11)
17	X-RAY DIFFRACTION	17	(chain B and resid 12:20)
18	X-RAY DIFFRACTION	18	(chain B and resid 21:26)
19	X-RAY DIFFRACTION	19	(chain B and resid 27:41)
20	X-RAY DIFFRACTION	20	(chain B and resid 42:50)
21	X-RAY DIFFRACTION	21	(chain B and resid 51:57)
22	X-RAY DIFFRACTION	22	(chain B and resid 58:77)
23	X-RAY DIFFRACTION	23	(chain B and resid 78:84)
24	X-RAY DIFFRACTION	24	(chain B and resid 85:94)
25	X-RAY DIFFRACTION	25	(chain B and resid 95:114)
26	X-RAY DIFFRACTION	26	(chain B and resid 115:129)
27	X-RAY DIFFRACTION	27	(chain B and resid 130:134)
28	X-RAY DIFFRACTION	28	(chain B and resid 135:139)
29	X-RAY DIFFRACTION	29	(chain B and resid 140:145)
30	X-RAY DIFFRACTION	30	(chain B and resid 146:155)
31	X-RAY DIFFRACTION	31	(chain C and resid 19:24)
32	X-RAY DIFFRACTION	32	(chain C and resid 25:39)
33	X-RAY DIFFRACTION	33	(chain C and resid 40:49)
34	X-RAY DIFFRACTION	34	(chain C and resid 50:54)
35	X-RAY DIFFRACTION	35	(chain C and resid 55:58)
36	X-RAY DIFFRACTION	36	(chain C and resid 59:64)
37	X-RAY DIFFRACTION	37	(chain C and resid 65:70)
38	X-RAY DIFFRACTION	38	(chain C and resid 71:76)
39	X-RAY DIFFRACTION	39	(chain C and resid 77:82)
40	X-RAY DIFFRACTION	40	(chain C and resid 83:88)
41	X-RAY DIFFRACTION	41	(chain C and resid 89:98)
42	X-RAY DIFFRACTION	42	(chain C and resid 99:103)
43	X-RAY DIFFRACTION	43	(chain C and resid 104:108)
44	X-RAY DIFFRACTION	44	(chain C and resid 109:119)
45	X-RAY DIFFRACTION	45	(chain C and resid 120:126)
46	X-RAY DIFFRACTION	46	(chain C and resid 127:132)
47	X-RAY DIFFRACTION	47	(chain D and resid 1:6)
48	X-RAY DIFFRACTION	48	(chain D and resid 7:12)
49	X-RAY DIFFRACTION	49	(chain D and resid 13:24)
50	X-RAY DIFFRACTION	50	(chain D and resid 25:32)
51	X-RAY DIFFRACTION	51	(chain D and resid 45:55)
52	X-RAY DIFFRACTION	52	(chain D and resid 56:77)
53	X-RAY DIFFRACTION	53	(chain D and resid 78:87)
54	X-RAY DIFFRACTION	54	(chain D and resid 88:94)
55	X-RAY DIFFRACTION	55	(chain D and resid 95:114)
56	X-RAY DIFFRACTION	56	(chain D and resid 115:129)
57	X-RAY DIFFRACTION	57	(chain D and resid 130:134)
58	X-RAY DIFFRACTION	58	(chain D and resid 135:139)
59	X-RAY DIFFRACTION	59	(chain D and resid 140:144)
60	X-RAY DIFFRACTION	60	(chain D and resid 145:151)
61	X-RAY DIFFRACTION	61	(chain D and resid 152:156)

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