PDB-3zwj: CRYSTAL STRUCTURE OF THE PORE-FORMING TOXIN FRAC FROM ACTINIA FRA...

ID or keywords:

Entry

Database: PDB / ID: 3zwj

Title

CRYSTAL STRUCTURE OF THE PORE-FORMING TOXIN FRAC FROM ACTINIA FRAGACEA (Form 3)

Components

FRAGACEATOXIN C

Keywords

TOXIN / MEMBRANE PROTEINS / PORE-FORMING TOXINS / ACTINOPORINS

Function / homology

Function and homology information

nematocyst / pore complex assembly / cytolysis in another organism / other organism cell membrane / channel activity / pore complex / monoatomic cation transport / toxin activity / lipid binding / extracellular region / identical protein binding
Similarity search - Function

Biological species

ACTINIA FRAGACEA (sea anemone)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.37 Å

Authors

Mechaly, A.E. / Bellomioa, A. / Morantea, K. / Gonzalez-Manas, J.M. / Guerin, D.M.A.

Citation

Journal: J.Struct.Biol. / Year: 2012
Title: Pores of the Toxin Frac Assemble Into 2D Hexagonal Clusters in Both Crystal Structures and Model Membranes.
Authors: Mechaly, A.E. / Bellomio, A. / Morante, K. / Agirre, J. / Gil-Carton, D. / Valle, M. / Gonzalez-Manas, J.M. / Guerin, D.M.A.

History

Deposition	Aug 1, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 4, 2012	Provider: repository / Type: Initial release
Revision 1.1	Nov 7, 2012	Group: Database references
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	3zwj.cif.gz	321.8 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3zwj_validation.pdf.gz	489.1 KB	Display	wwPDB validaton report
Full document	3zwj_full_validation.pdf.gz	515 KB	Display
Data in XML	3zwj_validation.xml.gz	58.4 KB	Display
Data in CIF	3zwj_validation.cif.gz	80 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zw/3zwj ftp://data.pdbj.org/pub/pdb/validation_reports/zw/3zwj	HTTPS FTP

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Related structure data

Related structure data	3zwgC 3limS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5bpg-1 3zwg-5 3zwg-9 5bpg-2 3i1h-d 5gwf-4 7bf5-2 3vwi-4 3zwg-13 3vwi-1 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) 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) 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

3zwgC

3limS

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: FRAGACEATOXIN C

B: FRAGACEATOXIN C

C: FRAGACEATOXIN C

D: FRAGACEATOXIN C

E: FRAGACEATOXIN C

F: FRAGACEATOXIN C

G: FRAGACEATOXIN C

H: FRAGACEATOXIN C

I: FRAGACEATOXIN C

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

1

A: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

9

I: FRAGACEATOXIN C

defined by author&software
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	117.969, 117.969, 256.010
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	150
Space group name H-M	P321

Components on special symmetry positions

ID	Model	Components
1	1	I-2007- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1
8	1
9	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN A AND (RESSEQ 3:179 )
2	1	1	CHAIN B AND (RESSEQ 3:179 )
3	1	1	CHAIN C AND (RESSEQ 3:179 )
4	1	1	CHAIN D AND (RESSEQ 3:179 )
5	1	1	CHAIN E AND (RESSEQ 3:179 )
6	1	1	CHAIN F AND (RESSEQ 3:179 )
7	1	1	CHAIN G AND (RESSEQ 3:179 )
8	1	1	CHAIN H AND (RESSEQ 3:179 )
9	1	1	CHAIN I AND (RESSEQ 3:179 )

#1: Protein	FRAGACEATOXIN C Mass: 19746.303 Da / Num. of mol.: 9 / Source method: isolated from a natural source / Source: (natural) ACTINIA FRAGACEA (sea anemone) / References: UniProt: B9W5G6
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 338 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.84 Å³/Da / Density % sol: 56.68 % / Description: NONE
Crystal grow	Details: 4 M SODIUM FORMATE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.9762
Detector	Type: ADSC CCD / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9762 Å / Relative weight: 1
Reflection twin	Operator: -h,-k,l / Fraction: 0.499
Reflection	Resolution: 2.37→65.49 Å / Num. obs: 78787 / % possible obs: 94.2 % / Observed criterion σ(I): 0 / Redundancy: 2.5 % / R_merge(I) obs: 0.08 / Net I/σ(I): 9.2
Reflection shell	Resolution: 2.37→2.5 Å / Redundancy: 2.7 % / R_merge(I) obs: 0.26 / Mean I/σ(I) obs: 3.8 / % possible all: 97.9

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3LIM

3lim

Resolution: 2.37→57.48 Å / σ(F): 0 / Phase error: 20.6 / Stereochemistry target values: TWIN_LSQ_F

	R_factor	Num. reflection	% reflection
R_free	0.215	4165	5.3 %
R_work	0.192	-	-
obs	0.206	78787	93.6 %

Solvent computation

Shrinkage radii: 0 Å / VDW probe radii: 0.3 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 59.83 Å² / k_sol: 0.46 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.5191 Å²	0 Å²	0 Å²
2-	-	-3.5191 Å²	0 Å²
3-	-	-	-8.064 Å²

Refinement step

Cycle: LAST / Resolution: 2.37→57.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12456	0	0	338	12794

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	12771
X-RAY DIFFRACTION	f_angle_d	1.025	17289
X-RAY DIFFRACTION	f_dihedral_angle_d	11.157	4509
X-RAY DIFFRACTION	f_chiral_restr	0.07	1800
X-RAY DIFFRACTION	f_plane_restr	0.003	2214

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	1384	X-RAY DIFFRACTION	POSITIONAL
1	2	B	1384	X-RAY DIFFRACTION	POSITIONAL	0.049
1	3	C	1384	X-RAY DIFFRACTION	POSITIONAL	0.051
1	4	D	1384	X-RAY DIFFRACTION	POSITIONAL	0.048
1	5	E	1384	X-RAY DIFFRACTION	POSITIONAL	0.053
1	6	F	1384	X-RAY DIFFRACTION	POSITIONAL	0.056
1	7	G	1384	X-RAY DIFFRACTION	POSITIONAL	0.046
1	8	H	1384	X-RAY DIFFRACTION	POSITIONAL	0.045
1	9	I	1384	X-RAY DIFFRACTION	POSITIONAL	0.046

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 (%)
2.3744-2.4153	0.3044	184	0.2429	3765	X-RAY DIFFRACTION	91
2.4153-2.4592	0.2841	195	0.2371	3941	X-RAY DIFFRACTION	94
2.4592-2.5065	0.245	192	0.2423	3901	X-RAY DIFFRACTION	95
2.5065-2.5577	0.273	188	0.2193	3948	X-RAY DIFFRACTION	95
2.5577-2.6133	0.2857	194	0.2332	3893	X-RAY DIFFRACTION	94
2.6133-2.6741	0.243	190	0.2266	3878	X-RAY DIFFRACTION	94
2.6741-2.741	0.2476	203	0.2249	3890	X-RAY DIFFRACTION	93
2.741-2.8151	0.2238	213	0.2175	3859	X-RAY DIFFRACTION	92
2.8151-2.8979	0.2221	213	0.203	3828	X-RAY DIFFRACTION	92
2.8979-2.9914	0.2209	224	0.197	3840	X-RAY DIFFRACTION	92
2.9914-3.0983	0.2171	213	0.1865	3841	X-RAY DIFFRACTION	91
3.0983-3.2223	0.1967	197	0.1779	3757	X-RAY DIFFRACTION	91
3.2223-3.3689	0.2218	209	0.1827	3767	X-RAY DIFFRACTION	89
3.3689-3.5465	0.1741	189	0.1595	3723	X-RAY DIFFRACTION	89
3.5465-3.7686	0.2282	200	0.16	3642	X-RAY DIFFRACTION	86
3.7686-4.0594	0.1724	193	0.1591	3537	X-RAY DIFFRACTION	84
4.0594-4.4676	0.1887	190	0.1663	3485	X-RAY DIFFRACTION	82
4.4676-5.1133	0.2231	182	0.1825	3458	X-RAY DIFFRACTION	80
5.1133-6.4394	0.2881	183	0.2439	3351	X-RAY DIFFRACTION	78
6.4394-45.7834	0.3678	200	0.3541	3503	X-RAY DIFFRACTION	78

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	1.2973	0.1443	2.474	1.1957	-0.187	5.7864	0.0836	-0.0057	-0.2876	-0.017	-0.1062	-0.4523	0.2973	0.6149	0.0394	0.2209	0.0718	0.0167	0.413	0.0562	0.3575	-29.0698	-0.9144	-70.7317
2	1.1817	-0.0866	-0.2494	2.0415	-0.2652	2.6485	0.0131	-0.2033	0.0376	0.1631	0.0251	-0.24	0.0069	0.2399	-0.0125	0.1064	-0.0034	-0.0232	0.1348	0.0088	0.1502	-37.9945	5.885	-68.5583
3	1.8605	-0.5943	0.5423	3.2198	-1.7329	4.5809	-0.0088	-0.3295	0.1389	0.3594	-0.0511	0.1637	-0.1027	-0.0364	0.0488	0.1543	0.0059	0.0563	0.1871	-0.0401	0.1416	-45.2061	3.4051	-61.8429
4	4.6456	4.8983	-1.3691	7.6951	3.1955	2.0015	0.0412	-0.1222	0.1768	0.1127	-0.006	0.5631	-0.301	-0.5452	-0.0287	0.2782	0.1686	0.0484	0.3683	0.0455	0.2081	-52.896	5.1026	-59.1267
5	2.1093	-0.3434	1.1672	1.8655	-0.9859	2.8407	-0.1849	-0.1557	-0.1129	0.0046	0.049	0.303	0.004	-0.0866	0.1152	0.1912	0.0241	0.0521	0.1175	-0.028	0.2009	-45.5607	-5.9472	-68.9755
6	1.7668	-0.1202	1.8183	1.6885	1.7076	6.3536	0.0461	0.0736	0.1774	0.1872	-0.0013	-0.5435	-0.1112	0.5218	-0.0508	0.164	-0.0492	-0.0295	0.2829	-0.029	0.3696	-22.2925	-19.0107	-70.9013
7	1.5279	-0.5393	-0.0315	1.6898	-0.4369	2.7528	0.0551	-0.1033	0.0492	0.0911	-0.0138	-0.0703	-0.1878	0.1106	-0.0134	0.178	-0.0005	0.0213	0.1208	0.0173	0.1599	-33.4389	-19.8882	-68.5454
8	2.755	-0.7939	1.6509	1.7927	-0.6742	4.8272	0.0205	-0.4264	0.0525	0.2344	0.1084	0.1252	-0.0986	-0.1085	-0.078	0.1935	-0	0.0853	0.1901	0.017	0.1847	-37.0441	-26.4665	-61.685
9	0.7788	-0.8968	-0.8073	8.3082	-0.9004	9.9056	-0.0296	-0.2683	-0.4108	0.2434	0.0062	0.4871	0.2075	-0.4214	0.0067	0.2942	-0.1346	0.109	0.2928	0.0272	0.2214	-43.8503	-30.3111	-58.807
10	2.2003	-0.1856	1.6916	1.6152	0.1972	2.3094	0.109	-0.1803	-0.193	0.0558	0.0017	0.0851	0.2387	-0.1599	-0.0589	0.1908	-0.0231	0.0591	0.1842	0.0137	0.2045	-31.167	-33.7441	-68.8227
11	7.1762	-2.1734	-2.5378	0.6612	0.6656	4.6471	0.1425	-0.1068	0.636	-0.0711	0.0262	-0.3255	-0.6969	0.1986	-0.1757	0.2481	-0.0984	0.0035	0.138	0.0029	0.3076	-7.4785	-29.6176	-75.9011
12	1.8632	0.903	0.2765	2.3071	0.3968	4.1078	-0.0185	-0.1859	0.2857	0.2436	0.0421	-0.1347	-0.6389	0.4169	-0.0303	0.2136	0.0012	-0.051	0.2265	-0.0441	0.2555	-4.3931	-30.7589	-65.1293
13	1.1554	0.1787	-0.1463	0.7527	-0.3875	2.6289	0.0847	-0.0557	0.1323	0.0795	-0.0295	-0.0617	-0.1841	-0.0457	-0.0202	0.1193	0.0544	-0.0148	0.0864	-0.0123	0.2786	-15.1105	-37.1229	-70.0335
14	2.7297	0.4396	2.0987	1.5293	0.6571	5.1035	0.1067	-0.5044	0.1409	0.4803	-0.0302	0.1537	-0.2771	-0.086	-0.0759	0.3002	-0.0387	0.071	0.2747	0.0212	0.104	-9.9937	-41.2651	-59.0994
15	4.1344	0.8137	0.6098	0.8807	0.4569	1.0368	0.058	0.1061	-0.4573	-0.1081	0.044	-0.0253	0.271	-0.1115	-0.1049	0.2203	-0.0869	-0.0304	0.1958	0.0432	0.2782	-13.8418	-49.1555	-67.7778
16	4.5416	-4.4384	-0.8096	4.8226	-1.5735	2.0007	0.0136	-0.2483	-0.5469	0.2488	-0.0093	0.1839	0.5644	-0.2257	0.0052	0.344	-0.0372	0.0119	0.2605	0.0527	0.1508	-13.8513	-50.9936	-58.8928
17	1.6172	0.495	1.0968	1.9489	1.0754	2.4472	0.1049	-0.1317	-0.0985	0.1251	-0.045	0.0227	0.1498	-0.0182	-0.0356	0.1805	-0.0191	0.0205	0.0758	0.1233	0.2506	-1.9554	-45.296	-68.8646
18	1.2647	-0.0848	-1.2869	1.443	-2.6819	6.8771	0.0269	0.0515	0.3835	0.1028	0.0061	-0.0207	-0.7407	-0.0587	-0.0259	0.3322	-0.0081	0.0165	0.1633	0.0004	0.3693	-15.4019	-24.7455	-100.6271
19	1.8615	-0.4866	0.1568	1.3494	-0.0161	2.892	0.074	0.1403	0.241	-0.0947	-0.032	-0.0968	-0.142	0.128	0.01	0.19	-0.0139	-0.0199	0.1087	0.0007	0.1478	-14.0443	-35.885	-102.7741
20	2.1161	-0.7435	1.1923	2.7714	-1.8512	6.0939	0.0981	0.5382	0.1168	-0.4526	-0.1327	-0.0542	-0.1008	-0.0095	0.0428	0.2902	0.0508	-0.0327	0.1931	-0.033	0.2177	-19.3524	-38.3715	-112.0558
21	2.2533	-1.935	0.154	3.0184	-0.8344	1.5972	-0.0077	-0.18	-0.3473	-0.021	0.0526	0.223	0.2369	0.031	-0.0771	0.2546	-0.0307	-0.0196	0.1834	0.0079	0.2516	-21.0958	-46.8381	-103.2322
22	8.4335	0.8684	-0.3571	2.0714	1.3315	9.2792	0.0093	0.2948	-0.4693	-0.3233	-0.059	0.3089	0.401	-0.0847	0.018	0.2229	-0.0356	-0.0629	0.3751	-0.0538	0.2297	-22.3023	-48.4006	-112.0918
23	1.4	-0.4015	0.2706	1.8499	-1.0705	1.9137	-0.0615	0.0392	-0.2086	-0.1392	-0.1365	0.036	0.0132	-0.0289	0.1189	0.2585	0.0176	-0.0185	0.0975	0.005	0.255	-28.0681	-36.4675	-102.2398
24	1.5408	0.0073	-2.6991	2.0524	-0.9362	6.4442	0.0731	-0.2161	0.2228	-0.0485	-0.177	-0.2095	-0.36	0.424	0.0915	0.2285	-0.0224	-0.0713	0.3516	-0.0022	0.3186	-27.5938	-9.7869	-100.4742
25	1.2469	-0.352	0.1461	1.7135	-0.0095	3.2893	0.1477	0.1815	0.1084	-0.1315	0.0125	-0.146	-0.0336	0.218	-0.1051	0.1529	-0.004	0.0084	0.1362	-0.0044	0.1945	-33.9956	-18.964	-102.7901
26	1.5296	-0.0183	-0.0203	3.5362	-2.0696	4.5358	-0.1364	0.2752	-0.1283	-0.3918	0.0138	0.1004	0.2148	0.0248	0.0591	0.1801	-0.0057	-0.0375	0.2534	-0.0722	0.2165	-41.5403	-18.7515	-109.5955
27	6.566	-4.374	1.1162	3.8077	1.7692	2.0009	0.0286	0.2018	-0.1988	-0.2187	0.0323	0.4682	0.2782	-0.4429	-0.0549	0.409	-0.0814	-0.0484	0.4257	0.0967	0.2494	-48.3211	-22.6789	-112.4214
28	1.6695	0.1806	-0.6182	2.2379	-1.089	2.3183	-0.1223	-0.0229	-0.0762	-0.1024	-0.0007	0.1807	-0.0185	-0.0322	0.0767	0.282	0.0635	0.0111	0.1095	0.0115	0.2385	-44.8089	-10.007	-102.4326
29	0.9994	0.1397	-2.1207	1.0768	0.6103	5.286	-0.0205	-0.0925	-0.0656	-0.0795	-0.0337	-0.3453	-0.002	0.4678	0.0527	0.2127	0.1243	-0.0307	0.3972	0.0549	0.2699	-26.8408	10.2277	-100.6615
30	1.142	0.4387	0.0961	1.7939	-0.3616	2.7871	-0.0137	0.206	-0.0621	-0.1688	0.0665	-0.1816	0.1501	0.1818	0.0024	0.0925	0.0412	-0.0206	0.2142	-0.0153	0.151	-37.659	7.3081	-102.8986
31	2.436	0.8062	-1.6089	2.0521	-1.3267	5.3854	-0.1351	0.451	-0.115	-0.398	-0.0015	-0.1103	0.0477	0.1942	0.0865	0.1485	-0.0061	-0.0126	0.3928	-0.0044	0.2176	-40.7764	12.2013	-112.2148
32	2.5782	2.3445	-0.8797	3.1503	-0.6014	1.408	0.0459	-0.0072	0.1206	0.1581	-0.0645	0.4209	0.0068	-0.3119	-0.0513	0.121	0.0162	-0.0309	0.2991	-0.0753	0.2114	-49.4812	12.7548	-103.4842
33	2.072	-3.6658	2.4783	9.4235	1.3094	2.0014	-0.0053	0.1541	0.2026	-0.1138	-0.016	0.5492	0.0535	-0.4667	0.0113	0.2419	-0.0198	0.0431	0.3094	0.0389	0.2627	-51.1187	13.7095	-112.3537
34	2.2634	0.2827	-1.2276	1.7704	-0.5266	2.5668	-0.0874	0.1574	0.0446	-0.0185	-0.0149	0.1457	-0.0643	0.051	0.077	0.1779	-0.047	0.0403	0.223	-0.0518	0.2074	-40.2051	21.1194	-102.4061
35	1.2363	0.1311	-1.0249	0.8238	-1.9616	5.1224	-0.2172	-0.0026	0.2061	0.163	0.2199	-0.0217	-0.3231	-0.0116	0.0481	1.1277	-0.2537	-0.0077	0.4671	-0.0312	0.2456	-10.2731	-27.2009	-14.6363
36	0.7056	-0.0592	0.1011	0.823	-0.1743	1.5833	-0.1074	0.1456	0.0314	-0.0342	0.0354	-0.0537	0.1373	0.0189	0.0228	1.5002	-0.3929	-0.0069	0.4133	-0.0974	0.0036	-7.0943	-37.9128	-17.0422
37	1.267	-0.6359	1.0435	1.5562	-1.2466	4.7868	0.0181	0.2015	0.0102	0.0207	0.0068	-0.1451	-0.0687	0.1466	-0.0205	1.352	-0.3692	0.044	0.5608	-0.0361	0.0686	-11.723	-40.9196	-26.5242
38	1.7197	-1.0557	0.3189	0.8192	-0.2698	0.7516	-0.0014	-0.1528	-0.1244	0.0273	-0.0238	0.0445	0.318	0.0051	-0.0176	1.3389	-0.3933	-0.0455	0.7139	0.0071	0.2881	-12.2869	-49.828	-17.9911
39	6.2401	1.089	0.3186	2.6317	1.1052	9.2642	0.0228	0.0584	-0.3323	0.0029	-0.0224	0.0886	0.4246	0.0419	-0.0148	1.156	-0.3534	-0.0456	0.5486	-0.1823	0.4012	-13.0262	-51.2916	-26.9218
40	0.5819	0.0397	0.119	0.946	-0.684	1.4814	0.0015	0.0167	-0.0852	-0.0214	0.0692	0.0173	0.0819	0.0127	-0.0304	1.4242	-0.5278	0.1444	0.8273	-0.1206	0.1569	-20.851	-40.7332	-16.8997
41	1.2903	-0.4335	-1.7029	0.832	-0.5233	4.0214	-0.0252	0.0548	0.2451	0.1741	-0.0351	-0.1784	-0.2068	0.1949	0.0567	0.7055	-0.4878	0.0105	0.9219	-0.0678	0.3508	-25.473	-14.3314	-14.7534
42	0.6805	0.1353	0.1265	0.7347	-0.0043	1.3857	0.0481	0.1581	0.141	-0.0186	-0.0592	-0.0559	0.0556	0.0143	0.018	0.868	-0.7464	-0.1373	1.2177	-0.0617	-0.1612	-29.9045	-24.6015	-17.0858
43	0.6535	0.097	0.1391	1.5712	-1.5187	3.7577	0.0563	0.1315	-0.0037	-0.0337	-0.0813	-0.0666	0.0908	0.0701	0.0181	0.9141	-0.6288	-0.1043	1.2715	-0.0342	0.2219	-35.5035	-23.9709	-26.5006
44	0.3966	-0.7235	0.3594	2.261	-0.7213	1.1408	-0.0163	0.0109	-0.0387	0.0423	0.0391	0.0754	0.2095	-0.0582	-0.0362	0.7759	-0.5651	-0.0767	1.2062	0.0917	0.3356	-41.5227	-30.4474	-17.8798
45	4.7176	-2.6188	0.821	1.4551	-0.3683	6.9807	0.0277	0.0857	-0.2534	-0.0867	0.0169	0.3066	0.2479	-0.2008	-0.0298	0.7358	-0.5141	-0.0911	1.0973	0.0045	0.4039	-43.1412	-31.1126	-26.7895
46	0.984	0.336	-0.38	0.9801	-0.9472	2.1715	-0.0665	0.0643	-0.0491	0.0088	-0.0526	0.0971	0.1685	-0.1933	0.0649	0.7661	-0.4664	-0.0464	1.356	-0.0544	0.2496	-42.284	-17.9753	-16.8002
47	0.5834	-0.0779	-1.5864	1.0935	0.822	4.6799	0.1706	-0.1276	0.0139	0.0557	-0.1237	-0.2941	-0.0492	0.4291	-0.0174	0.4994	0.1518	-0.0275	1.0612	0.0524	0.2495	-28.6384	5.2415	-14.7032
48	0.6651	0.3324	0.2154	1.3772	-0.1084	2.5642	0.0378	0.0385	-0.0306	-0.1421	-0.0836	-0.0742	0.0725	-0.0091	0.0506	0.3683	-0.0069	-0.0425	1.2335	0.0142	0.1176	-39.6193	2.0686	-17.5094
49	0.5138	0.1646	0.2466	0.9989	-0.2803	3.4512	0.0223	0.0348	-0.039	-0.2092	-0.0688	-0.0574	0.227	0.0189	0.025	0.4343	0.0263	-0.0007	1.2022	0.1045	0.2051	-37.6341	-1.6088	-16.5457
50	2.0593	0.7606	-1.6684	1.7603	-1.6313	8.7654	-0.0845	0.129	-0.1882	-0.2883	-0.0021	-0.1582	0.3543	0.3568	0.1135	0.5709	0.0064	-0.1177	1.2572	0.0471	0.3149	-40.2589	-0.0791	-26.9859
51	1.7873	0.4572	-0.9425	0.9965	-0.4624	2.0646	-0.006	-0.0323	0.0325	-0.1321	-0.0908	0.0238	-0.0083	0.0442	0.0544	0.5686	0.2186	-0.1993	1.2267	0.0671	0.2663	-44.1191	7.7729	-26.1604
52	0.7677	0.9023	-0.5234	2.016	-0.4919	0.7282	-0.0041	0.0004	0.0511	0.094	-0.0377	0.1484	0.0898	-0.2447	-0.0046	0.6653	0.2583	-0.134	1.316	0.0456	0.3528	-51.3009	3.5069	-17.9284
53	0.9095	-1.4318	-0.7765	4.301	-0.8198	6.2493	-0.0063	0.043	0.0062	-0.038	0.0048	0.2488	0.0504	-0.1943	0.0027	0.5715	0.2185	-0.1578	1.2819	-0.0328	0.5434	-52.9172	4.0105	-26.8478
54	1.299	-0.691	-1.184	1.8881	-1.1986	3.592	-0.0839	0.2476	-0.0246	-0.2357	0.0249	0.1779	0.068	-0.2713	0.0409	0.5267	0.1675	-0.0575	1.0656	0.0649	0.3044	-47.0597	15.4951	-19.5338
55	0.8708	0.3616	0.2399	0.658	-0.346	0.4547	0.027	-0.0656	0.0418	0.059	-0.0555	0.0824	-0.0705	0.0333	0.0166	0.631	0.2307	-0.125	1.1622	-0.0263	0.2758	-41.2911	11.9369	-14.8851

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 3:26)
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESSEQ 27:76)
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESSEQ 77:129)
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESSEQ 130:138)
5	X-RAY DIFFRACTION	5	CHAIN A AND (RESSEQ 139:179)
6	X-RAY DIFFRACTION	6	CHAIN B AND (RESSEQ 3:26)
7	X-RAY DIFFRACTION	7	CHAIN B AND (RESSEQ 27:76)
8	X-RAY DIFFRACTION	8	CHAIN B AND (RESSEQ 77:129)
9	X-RAY DIFFRACTION	9	CHAIN B AND (RESSEQ 130:138)
10	X-RAY DIFFRACTION	10	CHAIN B AND (RESSEQ 139:179)
11	X-RAY DIFFRACTION	11	CHAIN C AND (RESSEQ 3:15)
12	X-RAY DIFFRACTION	12	CHAIN C AND (RESSEQ 16:40)
13	X-RAY DIFFRACTION	13	CHAIN C AND (RESSEQ 41:76)
14	X-RAY DIFFRACTION	14	CHAIN C AND (RESSEQ 77:115)
15	X-RAY DIFFRACTION	15	CHAIN C AND (RESSEQ 116:129)
16	X-RAY DIFFRACTION	16	CHAIN C AND (RESSEQ 130:138)
17	X-RAY DIFFRACTION	17	CHAIN C AND (RESSEQ 139:179)
18	X-RAY DIFFRACTION	18	CHAIN D AND (RESSEQ 3:26)
19	X-RAY DIFFRACTION	19	CHAIN D AND (RESSEQ 27:76)
20	X-RAY DIFFRACTION	20	CHAIN D AND (RESSEQ 77:115)
21	X-RAY DIFFRACTION	21	CHAIN D AND (RESSEQ 116:129)
22	X-RAY DIFFRACTION	22	CHAIN D AND (RESSEQ 130:138)
23	X-RAY DIFFRACTION	23	CHAIN D AND (RESSEQ 139:179)
24	X-RAY DIFFRACTION	24	CHAIN E AND (RESSEQ 3:26)
25	X-RAY DIFFRACTION	25	CHAIN E AND (RESSEQ 27:76)
26	X-RAY DIFFRACTION	26	CHAIN E AND (RESSEQ 77:129)
27	X-RAY DIFFRACTION	27	CHAIN E AND (RESSEQ 130:138)
28	X-RAY DIFFRACTION	28	CHAIN E AND (RESSEQ 139:179)
29	X-RAY DIFFRACTION	29	CHAIN F AND (RESSEQ 3:26)
30	X-RAY DIFFRACTION	30	CHAIN F AND (RESSEQ 27:76)
31	X-RAY DIFFRACTION	31	CHAIN F AND (RESSEQ 77:115)
32	X-RAY DIFFRACTION	32	CHAIN F AND (RESSEQ 116:129)
33	X-RAY DIFFRACTION	33	CHAIN F AND (RESSEQ 130:138)
34	X-RAY DIFFRACTION	34	CHAIN F AND (RESSEQ 139:179)
35	X-RAY DIFFRACTION	35	CHAIN G AND (RESSEQ 3:26)
36	X-RAY DIFFRACTION	36	CHAIN G AND (RESSEQ 27:76)
37	X-RAY DIFFRACTION	37	CHAIN G AND (RESSEQ 77:115)
38	X-RAY DIFFRACTION	38	CHAIN G AND (RESSEQ 116:129)
39	X-RAY DIFFRACTION	39	CHAIN G AND (RESSEQ 130:138)
40	X-RAY DIFFRACTION	40	CHAIN G AND (RESSEQ 139:179)
41	X-RAY DIFFRACTION	41	CHAIN H AND (RESSEQ 3:26)
42	X-RAY DIFFRACTION	42	CHAIN H AND (RESSEQ 27:76)
43	X-RAY DIFFRACTION	43	CHAIN H AND (RESSEQ 77:115)
44	X-RAY DIFFRACTION	44	CHAIN H AND (RESSEQ 116:129)
45	X-RAY DIFFRACTION	45	CHAIN H AND (RESSEQ 130:138)
46	X-RAY DIFFRACTION	46	CHAIN H AND (RESSEQ 139:179)
47	X-RAY DIFFRACTION	47	CHAIN I AND (RESSEQ 3:26)
48	X-RAY DIFFRACTION	48	CHAIN I AND (RESSEQ 27:52)
49	X-RAY DIFFRACTION	49	CHAIN I AND (RESSEQ 53:76)
50	X-RAY DIFFRACTION	50	CHAIN I AND (RESSEQ 77:94)
51	X-RAY DIFFRACTION	51	CHAIN I AND (RESSEQ 95:115)
52	X-RAY DIFFRACTION	52	CHAIN I AND (RESSEQ 116:129)
53	X-RAY DIFFRACTION	53	CHAIN I AND (RESSEQ 130:138)
54	X-RAY DIFFRACTION	54	CHAIN I AND (RESSEQ 139:155)
55	X-RAY DIFFRACTION	55	CHAIN I AND (RESSEQ 156:179)

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