PDB-5whv: Crystal structure of ArtB

ID or keywords:

Entry

Database: PDB / ID: 5whv

Title

Crystal structure of ArtB

Components

ArtB protein

Keywords

TOXIN /

bacterial toxin /

glycan

Function / homology

OB fold (Dihydrolipoamide Acetyltransferase, E2P) - #110 /

Enterotoxin / OB fold (Dihydrolipoamide Acetyltransferase, E2P) /

Beta Barrel / Mainly Beta / DI(HYDROXYETHYL)ETHER / ArtB protein

Function and homology information

Biological species

Salmonella enterica subsp. enterica serovar Typhimurium str. DT104 (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.303 Å

Authors

Gao, X. / Galan, J.E.

Citation

Journal: Nat Microbiol / Year: 2017
Title: Evolution of host adaptation in the Salmonella typhoid toxin.
Authors: Gao, X. / Deng, L. / Stack, G. / Yu, H. / Chen, X. / Naito-Matsui, Y. / Varki, A. / Galan, J.E.

History

Deposition	Jul 18, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 25, 2017	Provider: repository / Type: Initial release
Revision 1.1	Dec 6, 2017	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2	Jan 9, 2019	Group: Data collection / Derived calculations / Category: pdbx_struct_conn_angle / struct_conn
Revision 1.3	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5whv.cif.gz	521.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5whv.ent.gz	435.6 KB	Display	PDB format
PDBx/mmJSON format	5whv.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wh/5whv ftp://data.pdbj.org/pub/pdb/validation_reports/wh/5whv	HTTPS FTP

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Related structure data

Related structure data	5whtC 5whuC 4rhrS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5mkl-2 5mkl-3 1i5l-2 5whu-1 6ppq-d 6ppv-d 1i8f-d 4m7d-1 5mkl-1 4xq3-d 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 - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#69 - Sep 2005 Cholera Toxin similarity (1)

Deposited unit

A: ArtB protein

B: ArtB protein

C: ArtB protein

D: ArtB protein

E: ArtB protein

F: ArtB protein

G: ArtB protein

H: ArtB protein

I: ArtB protein

J: ArtB protein

hetero molecules

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

1

A: ArtB protein

B: ArtB protein

C: ArtB protein

D: ArtB protein

E: ArtB protein

hetero molecules

defined by author&software
Evidence: homology
86.4 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: ArtB protein

G: ArtB protein

H: ArtB protein

I: ArtB protein

J: ArtB protein

hetero molecules

defined by author&software
87.1 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	140.872, 94.231, 125.230
Angle α, β, γ (deg.)	90.00, 103.62, 90.00
Int Tables number	5
Space group name H-M	C121

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Protein , 1 types, 10 molecules ABCDEFGHIJ

#1: Protein	ArtB protein / Subtilase cytotoxin subunit B-like protein Mass: 16910.010 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella enterica subsp. enterica serovar Typhimurium str. DT104 (bacteria) Gene: ArtB, ERS157243_04891 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q404H3

#1: Protein

ArtB protein / Subtilase cytotoxin subunit B-like protein

Mass: 16910.010 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Salmonella enterica subsp. enterica serovar Typhimurium str. DT104 (bacteria)
Gene: ArtB, ERS157243_04891 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q404H3

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Non-polymers , 5 types, 734 molecules

#2: Chemical	... ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol Mass: 106.120 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#3: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID / MES (buffer) Mass: 195.237 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#4: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Ca
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 686 / 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: 2.39 Å³/Da / Density % sol: 48.5 %
Crystal grow	Temperature: 297 K / Method: vapor diffusion, hanging drop / Details: peg 200, calcium chloride / PH range: 5.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5418 Å
Detector	Type: RIGAKU SATURN 944 / Detector: CCD / Date: Aug 21, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.3→50 Å / Num. obs: 68092 / % possible obs: 96.59 % / Redundancy: 3.6 % / Net I/σ(I): 17.42

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Processing

Software

Name	Version	Classification
PHENIX	1.8.1_1168	refinement
HKL-2000		data collection
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4RHR

4rhr

Resolution: 2.303→31.124 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.21 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.213	3416	5.02 %
R_work	0.1666	-	-
obs	0.169	68081	96.58 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.303→31.124 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9548	0	251	686	10485

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	10026
X-RAY DIFFRACTION	f_angle_d	1.189	13503
X-RAY DIFFRACTION	f_dihedral_angle_d	14.982	3605
X-RAY DIFFRACTION	f_chiral_restr	0.069	1414
X-RAY DIFFRACTION	f_plane_restr	0.006	1732

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 (%)
2.3032-2.3361	0.2715	106	0.2207	2457	X-RAY DIFFRACTION	88
2.3361-2.371	0.3483	140	0.2132	2649	X-RAY DIFFRACTION	95
2.371-2.408	0.3059	149	0.2014	2678	X-RAY DIFFRACTION	95
2.408-2.4475	0.2567	145	0.2033	2607	X-RAY DIFFRACTION	96
2.4475-2.4897	0.2282	113	0.2051	2732	X-RAY DIFFRACTION	95
2.4897-2.5349	0.268	110	0.2054	2659	X-RAY DIFFRACTION	96
2.5349-2.5837	0.304	136	0.2047	2689	X-RAY DIFFRACTION	96
2.5837-2.6364	0.2749	131	0.1995	2674	X-RAY DIFFRACTION	96
2.6364-2.6937	0.2142	160	0.183	2638	X-RAY DIFFRACTION	96
2.6937-2.7563	0.2301	143	0.1895	2667	X-RAY DIFFRACTION	97
2.7563-2.8252	0.2447	140	0.1988	2693	X-RAY DIFFRACTION	96
2.8252-2.9015	0.2591	154	0.2002	2653	X-RAY DIFFRACTION	96
2.9015-2.9868	0.265	147	0.1933	2682	X-RAY DIFFRACTION	97
2.9868-3.0832	0.2631	131	0.1818	2672	X-RAY DIFFRACTION	97
3.0832-3.1932	0.2404	145	0.1759	2732	X-RAY DIFFRACTION	98
3.1932-3.321	0.1977	149	0.164	2704	X-RAY DIFFRACTION	98
3.321-3.4719	0.1909	153	0.1597	2727	X-RAY DIFFRACTION	98
3.4719-3.6547	0.1889	151	0.1428	2751	X-RAY DIFFRACTION	98
3.6547-3.8833	0.1768	146	0.1359	2742	X-RAY DIFFRACTION	99
3.8833-4.1825	0.189	143	0.1394	2726	X-RAY DIFFRACTION	98
4.1825-4.6021	0.145	148	0.1134	2761	X-RAY DIFFRACTION	99
4.6021-5.2653	0.1569	162	0.122	2769	X-RAY DIFFRACTION	98
5.2653-6.6232	0.2063	143	0.1732	2794	X-RAY DIFFRACTION	99
6.6232-31.1267	0.2066	171	0.1857	2809	X-RAY DIFFRACTION	98

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	2.2575	-0.459	-0.6793	1.8103	-0.2104	2.8318	-0.0228	-0.2739	-0.4306	0.1538	0.0975	-0.1229	0.1993	0.3279	-0.0081	0.1626	0.0686	-0.0102	0.1941	0.0537	0.2348	122.2093	-223.4774	272.9268
2	4.1779	-0.5536	-0.8695	1.7643	0.0425	1.6651	0.0212	0.0472	-0.6004	-0.3068	-0.0793	-0.0871	0.4403	0.2762	0.0611	0.2746	0.0746	-0.0091	0.1709	0.0008	0.2652	118	-230.3318	266.7999
3	2.7463	1.5454	1.4506	6.2104	2.2955	1.5441	-0.048	-0.3132	-0.3548	-0.6652	0.0448	-0.126	-0.2535	-0.1884	0.0016	0.2394	0.021	0.0516	0.1618	0.0439	0.1467	114.5815	-216.4645	268.4004
4	4.7833	-1.9836	-0.8072	6.7107	-3.2948	4.5133	-0.2008	-0.4467	-0.1545	0.1192	0.2433	0.1422	0.3994	0.0044	-0.0756	0.1677	0.028	-0.0197	0.312	0.0321	0.1098	116.3796	-221.2509	279.3996
5	2.8499	1.2246	-1.4291	2.1346	0.6489	2.5014	-0.3777	-0.4847	-0.6803	-0.0385	0.1176	-0.2838	0.7211	0.5744	0.302	0.3098	0.142	0.0499	0.3168	0.0689	0.3767	128.4496	-231.442	269.8735
6	1.8605	0.1067	0.6646	4.0324	-0.893	0.5165	-0.336	-0.6308	-0.27	0.3425	-0.0312	0.4113	-0.0906	0.2824	0.1925	0.1688	0.0793	0.0646	0.3218	0.109	0.2201	111.8766	-221.1353	282.7041
7	2.152	-2.4389	-2.5565	7.7332	4.4795	7.9027	0.4469	0.784	0.2061	-1.313	-0.3834	-0.1033	-0.445	-0.5767	-0.1154	0.4389	-0.0044	0.0424	0.4596	0.0391	0.1958	118.6966	-202.6415	236.878
8	2.3878	-0.9586	-0.7833	1.1272	-0.429	4.7232	0.3196	-0.0793	0.0026	-0.6024	-0.4195	0.2451	-0.1333	-0.5817	0.1271	0.272	0.0762	-0.0954	0.272	0.0277	0.2063	99.8092	-204.3103	245.8527
9	7.1125	2.6637	-0.5969	1.4603	-0.95	1.3124	0.029	0.4523	-0.0571	-0.7075	0.0098	0.4474	0.12	-0.0572	-0.1103	0.3244	0.0921	-0.1122	0.2561	-0.0486	0.2188	100.2597	-207.941	242.8996
10	2.7656	-0.3196	-0.1191	3.3317	-2.1818	1.4607	-0.0929	0.9624	1.2265	-2.7491	0.2581	0.5133	-0.7229	-0.1749	-0.1329	1.0537	-0.144	-0.1161	0.3689	0.1585	0.8098	110.035	-190.4089	241.0194
11	3.2881	1.054	0.4297	4.3203	0.7804	1.3368	0.1596	0.3134	-0.0851	-0.131	-0.1159	0.1372	0.1651	-0.0655	-0.0449	0.195	0.0095	-0.0341	0.1555	-0.0083	0.1417	107.7181	-208.7624	246.302
12	6.9586	0.3523	0.3805	5.0762	2.8308	6.1883	-0.2927	0.5295	0.6015	-0.8927	-0.0265	-0.1051	-0.8963	-0.159	0.2433	0.3236	0.0231	0.0301	0.1958	0.0697	0.2262	115.6567	-200.2271	243.3946
13	3.9207	-0.9324	2.4269	2.2518	0.2953	1.8775	-0.1159	0.8014	0.5642	-0.5686	0.1462	0.1785	-0.2229	0.0544	0.1103	0.4059	0.0215	-0.1456	0.5999	0.0582	0.2748	100.1013	-204.0481	234.107
14	4.0964	-0.7666	-0.0987	4.2007	-0.3145	4.0382	0.3273	0.473	0.4507	0.0349	-0.1385	-0.5918	-0.5682	0.6236	-0.0728	0.3379	-0.0525	0.0722	0.2707	0.069	0.2468	121.1646	-200.7857	243.776
15	3.5881	0.71	-1.0942	3.2266	1.4942	3.278	0.182	-0.1267	-0.253	-0.4719	-0.1987	-1.1056	0.0922	0.6655	-0.0861	0.2021	0.0417	0.0717	0.4645	0.0007	0.2947	135.1805	-219.3779	258.8674
16	3.0185	-0.72	-0.2593	1.3382	-1.5901	2.35	0.0075	0.5312	-0.2452	-0.2711	0.0393	-0.0983	0.3281	0.4308	-0.0601	0.2709	0.0104	0.0764	0.2569	-0.0385	0.16	121.3214	-212.1463	246.03
17	1.5279	-1.0045	0.415	4.5245	1.2547	4.0917	-0.1792	0.0228	-0.0756	-0.3871	0.2865	-0.5419	0.0477	0.7901	-0.131	0.2382	0.0304	0.0653	0.3508	-0.0314	0.1987	128.6275	-214.5229	250.4335
18	0.9222	1.8134	0.7014	5.9281	2.5987	1.667	0.01	-0.1457	0.0307	-0.3777	-0.1424	-0.009	-0.1019	-0.2744	0.1188	0.1826	-0.0145	0.0292	0.2223	-0.0271	0.1881	119.0505	-211.6593	257.9904
19	2.3198	-0.8665	0.1184	1.3815	0.6142	6.7843	-0.1001	0.0012	-0.1382	-0.0845	0.1979	-0.2378	0.2669	1.0625	-0.1756	0.1772	-0.0544	0.066	0.2693	-0.0091	0.2368	131.0651	-215.7653	252.5899
20	0.8964	0.3802	-0.3317	0.5738	-1.6165	5.5211	0.0028	0.1097	-0.0402	-0.301	0.0435	-0.1848	-0.0007	0.5481	-0.0088	0.3115	0.0004	0.081	0.3659	-0.0269	0.1799	128.6056	-214.6259	247.2319
21	1.7235	-2.3806	-1.4504	4.4885	3.619	4.4712	-0.2809	-0.1099	0.5258	0.4209	0.5637	-0.84	-0.1687	0.9311	-0.3848	0.2384	-0.0051	-0.009	0.4837	-0.0314	0.313	135.1745	-214.9386	267.7539
22	3.1123	1.3025	-0.0068	4.5982	2.2958	6.3912	0.0241	-0.5139	-0.5131	0.0643	0.0261	0.7434	0.0186	-1.0259	0.0186	0.2145	0.0309	0.0616	0.4458	0.1281	0.5597	85.6546	-216.3445	274.7927
23	3.1091	0.1041	1.0477	0.4058	-0.8016	2.0648	-0.1728	-0.3212	-0.3975	-0.0231	0.1293	0.1121	0.2886	-0.0264	0.1279	0.2046	-0.0247	0.0302	0.1903	0.0967	0.2154	105.5751	-222.8329	275.7833
24	4.5741	-1.144	-0.7	0.3681	-0.2764	2.265	-0.0642	-0.0738	-0.2437	-0.2067	-0.0779	0.1349	0.2788	0.003	0.0705	0.2908	-0.0361	0.0008	0.1548	0.0969	0.2452	103.0918	-226.2506	273.6704
25	8.1597	0.2893	-1.1481	4.1771	0.1236	1.1697	-0.2455	-1.0344	-0.7466	1.9031	-0.6174	1.0951	0.3712	-0.3679	0.784	0.6477	0.079	0.2079	0.414	-0.0245	0.4922	95.3512	-213.0366	286.9578
26	1.4356	-0.141	1.8421	0.8163	-0.8833	2.9995	-0.0588	-0.1823	-0.2775	0.2405	0.2003	0.1705	-0.1669	-0.2268	-0.095	0.2906	-0.0118	0.0012	0.1284	0.0742	0.3415	98.4417	-223.6373	275.1956
27	0.4136	-0.3779	0.4069	0.3915	-0.3836	0.4236	0.3177	-0.1491	-0.6654	-0.4255	0.0852	0.7431	0.2662	-0.0911	-0.1308	0.2828	-0.0691	0.0225	0.142	0.0856	0.5084	95.7527	-228.976	267.0129
28	0.6017	1.2386	0.9011	3.8874	2.233	1.6404	0.0342	-0.0412	-0.0478	0.0467	0.077	0.056	0.1133	-0.0424	-0.1485	0.1708	0.0435	-0.0065	0.1739	0.0215	0.2756	102.4232	-213.9623	268.8753
29	3.7411	-1.269	-0.2651	0.8372	-1.1824	3.8891	0.0249	-0.5207	0.1054	0.282	0.029	1.0395	0.1928	-0.2614	-0.0861	0.1697	0.0486	-0.0188	0.2292	0.0245	0.3264	92.1723	-213.1832	275.3806
30	0.5608	-0.8332	0.7556	3.1529	-1.3796	1.0606	-0.1581	-0.1649	-0.2958	0.211	0.2258	0.5484	0.1409	-0.1914	-0.1171	0.2469	-0.0034	0.0723	0.2085	0.0978	0.4644	96.0765	-226.1985	277.9599
31	9.2084	5.8925	1.0072	3.9043	0.4649	3.747	0.2509	-0.7495	1.3048	0.2725	-0.3982	1.1271	-0.9124	-0.9376	-0.002	0.3173	0.1089	0.0622	0.4581	-0.0246	0.5857	85.8309	-205.8878	273.8754
32	1.8214	0.0834	0.2631	2.904	3.6883	6.7045	-0.1492	0.1577	0.2927	-0.1815	0.0063	0.1753	-0.4117	-0.773	0.2228	0.2628	0.0044	-0.1569	0.3857	0.0317	0.4319	88.1161	-201.0456	246.498
33	2.4849	0.2178	0.0996	0.4327	-0.9777	2.9717	-0.0334	-0.0812	-0.4159	-0.2751	0.1463	0.6072	0.1123	-0.4267	-0.0423	0.1597	-0.0049	-0.1243	0.2878	0.0293	0.4324	89.4167	-213.9777	262.2547
34	7.7819	5.0987	3.1847	4.5019	0.786	2.832	-0.1115	-0.8208	1.082	-0.7214	-0.6849	2.2706	-0.4357	-0.6615	0.4259	0.3602	0.146	-0.1578	0.4145	-0.0393	0.5326	84.0012	-195.741	261.1065
35	0.9148	0.2464	0.1446	2.1718	0.0054	1.2242	0.0615	0.0279	-0.2657	-0.1179	0.0197	0.2291	0.0766	-0.1905	-0.0332	0.1882	-0.0164	-0.1225	0.2362	0.0016	0.321	94.4965	-211.4398	256.0893
36	8.9686	0.3156	2.7741	0.7988	-1.2942	6.56	-0.0494	0.0586	0.7248	-0.4892	-0.1887	0.646	-0.3143	-0.5013	0.2126	0.2696	0.082	-0.0587	0.2301	-0.0168	0.3054	91.5062	-200.2891	252.7723
37	1.6725	1.0893	-0.2546	1.8139	1.1119	2.9032	0.0856	0.1895	-0.1923	-0.0512	0.1129	0.7515	-0.2461	-1.416	-0.0007	0.1877	-0.0454	-0.1387	0.5681	0.0647	0.553	79.809	-213.4234	258.5157
38	3.447	0.7922	0.2998	2.007	0.8672	5.7772	0.1351	0.5287	0.264	-0.3701	-0.1207	-0.0031	-1.0365	-0.3923	0.089	0.3117	0.1144	-0.12	0.3283	0.0406	0.3283	93.9243	-197.4994	248.5147
39	4.2417	3.6874	-0.0317	7.398	-2.8467	2.9732	0.2274	0.5548	-0.0428	-0.9311	-0.1423	0.2464	-0.184	-0.0154	-0.1542	0.3787	0.1109	0.0038	0.2424	-0.0081	0.1145	105.9002	-181.6935	261.4971
40	0.6234	-0.5461	1.204	1.2879	-0.6716	2.3245	-0.1575	0.4617	0.0142	-0.2453	0.1152	-0.2031	-0.1186	0.374	0.0417	0.2165	0.02	0.0508	0.1992	-0.0452	0.1338	117.9346	-188.8294	277.1424
41	1.0275	-0.8835	0.8462	2.0475	0.1525	2.1301	-0.0563	0.1084	-0.1307	-0.402	0.1175	-0.1202	-0.0426	0.2267	-0.036	0.1681	0.0217	0.0398	0.1611	-0.0351	0.0956	114.2904	-190.6152	271.9075
42	1.2441	-0.2639	0.3778	1.8433	-0.5801	0.3492	0.0114	0.1436	0.0579	-0.1552	-0.0631	-0.1586	-0.1412	0.1609	0.0588	0.1811	-0.0083	0.022	0.1629	-0.0115	0.0865	114.2656	-181.2311	274.7049
43	3.1927	-1.8834	-1.9539	4.444	-0.2913	2.5529	0.2396	0.0566	0.1752	-0.4294	-0.0136	0.1573	-0.2895	0.1241	-0.2063	0.179	0.0086	-0.0575	0.1473	-0.0203	0.1244	104.7552	-184.4592	268.0961
44	1.7486	0.5333	-2.6361	2.7089	-0.0292	5.8376	0.4766	0.6971	-0.7885	-0.5541	-0.1251	-0.338	0.5733	1.6574	0.1136	0.3087	0.1087	0.066	0.476	-0.1149	0.2494	122.2631	-190.7256	266.1533
45	3.9125	-0.8513	-1.1173	3.1623	-0.0788	5.2153	0.3426	0.4125	-0.3017	-0.6578	-0.2783	0.54	-0.2211	-0.5399	0.0357	0.2742	0.0895	-0.0685	0.2224	-0.059	0.1767	100.7357	-180.9671	266.3725
46	8.7743	3.2504	-2.9476	4.3581	0.0656	7.1194	-0.0976	-0.445	-0.3741	0.6499	0.241	-0.4496	0.0814	0.3655	-0.1345	0.267	0.0283	-0.0614	0.1547	-0.0013	0.1918	123.7689	-183.5107	310.1104
47	1.1961	-1.1682	-0.0292	2.2083	0.3598	3.0478	-0.0589	-0.2836	0.3376	0.2596	-0.0192	-0.2318	-0.5164	0.1387	0.0881	0.1665	-0.0223	-0.0622	0.1945	-0.072	0.214	114.7399	-166.3552	303.9832
48	0.9603	1.3736	-0.9231	7.081	-7.507	8.3	1.0224	-1.3491	0.511	1.4352	-1.1003	0.5147	0.2194	-0.155	-0.0423	0.5022	-0.2017	0.0127	0.8451	-0.0043	0.2564	110.445	-180.125	317.1216
49	0.4805	-0.8866	0.2592	2.1088	0.7694	3.4047	0.0112	-0.1489	0.7509	0.3647	-0.0047	-0.1974	-0.0852	0.3486	-0.0354	0.1364	-0.0402	-0.0201	0.1888	-0.0413	0.27	123.4315	-169.0812	302.8261
50	6.0044	2.5136	-2.5375	1.2789	-1.1064	2.4976	-0.0012	0.0718	0.3619	-0.1304	0.2172	0.1155	0.1877	0.0743	-0.2753	0.1588	0.0196	-0.0024	0.0928	0.0137	0.1477	112.3204	-176.872	298.09
51	6.3476	0.4514	2.7377	3.4599	1.2779	2.5794	0.253	-0.1924	0.0055	0.9679	0.0143	0.1725	0.5237	-0.1243	-0.0875	0.2335	0.0173	0.0343	0.2321	0.0483	0.0799	116.993	-182.4735	307.8549
52	2.1191	-0.5157	-0.2862	2.5797	0.9172	1.8671	-0.6125	-0.6376	0.4832	0.986	-0.0838	-0.4239	-0.2654	0.4261	-0.0975	0.399	-0.0133	-0.2706	0.1959	-0.2493	0.3073	120.564	-164.813	312.5917
53	4.6382	0.3317	0.8414	3.6161	0.4397	2.7901	0.2175	-0.2992	-0.558	0.9649	0.1462	-0.1159	0.5233	0.1032	-0.1984	0.2793	0.0175	-0.059	0.1695	0.0268	0.1377	119.0284	-187.5484	306.7273
54	6.2548	1.5887	-0.5159	6.7954	-1.7599	6.0633	-0.2591	0.5386	-0.2571	-0.2279	0.3346	-0.6283	0.6577	0.808	-0.032	0.2224	0.0974	-0.0769	0.2727	-0.0707	0.201	124.7296	-197.9175	282.1535
55	1.0133	-0.8568	0.255	0.6839	-0.2582	2.5763	-0.0589	0.2174	0.28	0.3622	0.3152	-0.1652	0.101	0.355	-0.1122	0.1157	0.0722	-0.0605	0.1672	-0.0437	0.2161	122.5218	-185.5709	298.1573
56	3.8875	2.3859	0.0641	3.2772	0.7951	2.0707	0.0502	-0.1335	-0.9746	0.2552	0.1203	-1.7109	0.3362	0.1971	-0.0621	0.1489	0.079	-0.0738	0.2098	0.0214	0.3407	123.392	-191.8186	295.7787
57	0.9944	-1.0172	-0.1605	1.0321	0.2027	1.4023	0.8737	-0.0144	0.1271	-0.0988	0.1709	-0.9881	-0.1497	0.5865	0.3109	-0.9328	0.0587	-0.2736	0.3648	-0.0365	0.2167	129.2835	-184.7322	289.0264
58	3.5181	3.016	-1.1262	3.5231	-1.2429	1.2168	0.181	0.0529	0.2866	0.2598	0.0399	-0.0239	0.0067	0.225	-0.2177	0.0974	-0.0021	-0.0096	0.1125	-0.0148	0.1713	114.9565	-185.2123	289.3057
59	7.2836	-4.1483	-0.1691	3.9515	1.5211	5.4855	0.1305	0.4601	-0.1617	0.1506	0.0727	-0.1107	0.1543	0.2744	-0.1275	0.1975	0.0023	-0.0493	0.0785	0.0061	0.1121	119.2178	-196.128	286.0681
60	3.9152	1.8719	0.346	1.3549	0.6109	6.6497	0.0955	-0.2217	-0.2823	0.1436	0.0019	-0.3974	0.1453	0.4678	-0.0889	0.1301	0.0329	-0.0824	0.2516	-0.0286	0.2518	132.7337	-191.2687	297.2611
61	0.2285	0.1925	-0.1601	5.0976	0.9405	2.7489	-0.0079	0.1768	-0.1921	-0.2712	0.0481	0.0881	0.2212	0.2044	-0.0267	0.1458	0.0323	-0.021	0.1636	-0.0296	0.1351	117.1459	-197.2814	281.209
62	9.1459	3.2867	-2.6732	8.4844	6.3781	8.2468	-0.4127	0.5732	-0.2691	-0.3987	0.4005	0.0501	-0.131	0.0101	0.0288	0.2534	0.0149	-0.0443	0.3138	-0.018	0.2212	127.1846	-204.4744	273.0311
63	4.8051	4.2951	0.5287	8.618	-0.4322	2.3679	-0.0044	0.2366	0.6234	-0.9755	-0.0536	0.5488	-0.6967	-0.381	0.0438	0.3669	0.1136	0.0099	0.2142	0.0278	0.2374	94.6477	-156.1403	277.163
64	1.9573	-0.7948	1.4653	2.7233	0.7504	1.9913	0.2987	-0.0145	-0.0995	-0.5724	-0.2849	-0.0004	-0.2296	0.1051	0.0396	0.2678	0.044	0.0239	0.1011	0.026	0.0824	104.4112	-173.0931	270.0284
65	3.6479	-0.2736	-1.4415	2.4296	0.5525	3.0628	-0.2065	0.9566	0.7261	-0.255	0.1274	0.1984	-0.1812	-0.3327	-0.0281	0.2705	0.0332	-0.0254	0.2139	0.0764	0.1688	99.0709	-169.0974	269.8318
66	0.6581	-0.7664	0.718	2.3225	0.8143	3.1522	0.2015	0.017	0.0936	-0.4487	-0.1454	-0.3885	-0.5407	0.0789	-0.0605	0.2572	0.0026	0.0554	0.1347	0.0241	0.1291	108.2794	-162.5874	271.5989
67	2.5672	1.8597	-0.6425	1.3666	-0.4377	1.075	0.0516	-0.1662	-0.3222	-0.0032	-0.1118	0.0101	-0.1369	-0.0039	0.0857	0.1464	0.0263	0.0336	0.1318	0.011	0.1508	102.9938	-171.4038	281.5344
68	1.1947	-1.8998	0.4799	5.9149	-1.088	4.2339	0.0864	0.339	0.0489	0.2321	0.0721	0.2798	-0.6606	-0.6572	-0.0681	0.169	0.0584	-0.0147	0.1406	-0.0134	0.1616	94.3381	-163.251	278.6137
69	3.8456	1.7424	-1.8829	1.0508	0.2798	6.1137	0.2037	0.4757	0.2701	-0.6429	0.0064	0.1152	-0.2754	-0.0579	-0.1836	0.3697	0.0658	0.0152	0.2398	0.0342	0.1539	102.5589	-164.4737	262.2137
70	0.705	0.6805	1.1856	4.8405	-0.4391	2.7599	0.1655	-0.0921	0.2838	-0.0905	-0.0496	0.853	-0.4894	-0.9305	-0.0938	0.246	0.1148	0.0414	0.2723	0.0262	0.2546	92.8033	-160.07	282.8482
71	7.4211	3.1159	-1.1965	5.3624	0.691	2.1231	0.4097	-0.3519	0.65	0.9423	-0.014	0.0316	-0.0554	0.0298	-0.109	0.3403	0.045	0.0025	0.1793	-0.1146	0.1777	106.1071	-156.4776	307.2304
72	1.3108	-0.4638	1.5232	1.3801	0.4459	2.6663	0.1509	0.1708	0.4114	0.0409	0.0979	-0.1134	-0.6265	-0.2857	-0.1371	0.2533	0.0572	0.0331	0.0909	-0.0164	0.1796	101.4172	-159.3307	286.8538
73	1.0994	0.4969	0.7327	2.7748	-0.9096	3.7292	0.4546	0.0387	0.4749	0.0749	-0.0894	0.0737	-0.9831	-0.4709	-0.2959	0.2938	0.0216	0.0708	0.0975	-0.0049	0.2024	99.641	-157.0544	293.0592
74	1.451	-1.1656	0.9165	1.0916	-0.9284	1.5179	-0.0659	0.0149	0.2864	-0.0911	0.0178	-0.315	-0.497	0.1193	0.0578	0.2994	-0.0261	0.0543	0.089	0.0026	0.2486	110.8925	-155.2628	291.8601
75	3.4169	1.3062	-0.5291	1.1162	-0.5337	0.3972	0.2697	0.1206	0.0002	0.1888	-0.1002	0.0574	-0.0922	0.0173	-0.1327	0.2145	0.0046	0.062	0.1206	-0.0098	0.171	105.1576	-168.299	293.3126
76	2.1158	0.805	2.94	8.5991	3.1135	4.4449	-0.0371	-0.1587	0.1115	0.4831	0.1982	0.281	-0.2608	-0.2871	-0.0367	0.1961	0.0654	0.0421	0.1449	-0.0016	0.1133	102.3187	-161.6469	303.1889
77	0.2779	-0.2455	0.2239	0.3075	-0.3615	1.2452	0.0009	0.0192	0.1586	0.1901	0.0452	-0.0163	-0.5052	-0.0982	-0.0312	0.3247	0.033	0.0615	0.1207	-0.0205	0.1996	103.9508	-151.8769	293.5227
78	7.2705	3.23	2.1981	4.7217	4.8204	5.695	0.071	-1.6836	-0.1194	0.0794	-0.3704	0.3946	0.0948	-0.7301	0.1576	0.3777	0.0266	-0.0119	0.3685	-0.0403	0.1797	102.5662	-164.8068	312.1604

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 22 through 67 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 68 through 81 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 82 through 95 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 96 through 104 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 105 through 120 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 121 through 139 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 22 through 33 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 34 through 45 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 46 through 58 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 59 through 67 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 68 through 95 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 96 through 104 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 105 through 120 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 121 through 139 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 22 through 33 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 34 through 58 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 59 through 81 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 82 through 95 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 96 through 110 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 111 through 127 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 128 through 139 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 22 through 33 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 34 through 45 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 46 through 58 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 59 through 67 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 68 through 72 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 73 through 81 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 82 through 95 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 96 through 104 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 105 through 127 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 128 through 139 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 22 through 33 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 34 through 58 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 59 through 67 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 68 through 95 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 96 through 104 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 105 through 120 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 121 through 139 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 22 through 33 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 34 through 45 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 46 through 67 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 68 through 95 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 96 through 104 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 105 through 120 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 121 through 139 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 22 through 33 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 34 through 58 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 59 through 67 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 68 through 81 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 82 through 95 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 96 through 104 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 105 through 120 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 121 through 139 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 22 through 33 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 34 through 45 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 46 through 67 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 68 through 81 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 82 through 95 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 96 through 104 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 105 through 120 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 121 through 138 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 139 through 145 )
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 22 through 33 )
64	X-RAY DIFFRACTION	64	chain 'I' and (resid 34 through 45 )
65	X-RAY DIFFRACTION	65	chain 'I' and (resid 46 through 67 )
66	X-RAY DIFFRACTION	66	chain 'I' and (resid 68 through 81 )
67	X-RAY DIFFRACTION	67	chain 'I' and (resid 82 through 95 )
68	X-RAY DIFFRACTION	68	chain 'I' and (resid 96 through 104 )
69	X-RAY DIFFRACTION	69	chain 'I' and (resid 105 through 120 )
70	X-RAY DIFFRACTION	70	chain 'I' and (resid 121 through 139 )
71	X-RAY DIFFRACTION	71	chain 'J' and (resid 22 through 33 )
72	X-RAY DIFFRACTION	72	chain 'J' and (resid 34 through 45 )
73	X-RAY DIFFRACTION	73	chain 'J' and (resid 46 through 67 )
74	X-RAY DIFFRACTION	74	chain 'J' and (resid 68 through 81 )
75	X-RAY DIFFRACTION	75	chain 'J' and (resid 82 through 95 )
76	X-RAY DIFFRACTION	76	chain 'J' and (resid 96 through 104 )
77	X-RAY DIFFRACTION	77	chain 'J' and (resid 105 through 127 )
78	X-RAY DIFFRACTION	78	chain 'J' and (resid 128 through 139 )

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