PDB-5whu: Crystal structure of 3'SL bound ArtB

ID or keywords:

Entry

Database: PDB / ID: 5whu

Title

Crystal structure of 3'SL bound 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 / 3'-sialyl-alpha-lactose / DI(HYDROXYETHYL)ETHER / N-acetyl-alpha-neuraminic acid / ArtB protein

Function and homology information

Biological species

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

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.2 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	Jun 24, 2020	Group: Data collection / Derived calculations / Category: chem_comp / pdbx_struct_conn_angle / struct_conn / Item: _chem_comp.type
Revision 2.0	Jul 29, 2020	Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / entity / entity_name_com / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_molecule_features / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_struct_special_symmetry / struct_asym / struct_conn / struct_conn_type / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.src_method / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _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 / _pdbx_struct_special_symmetry.label_asym_id / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_type.id Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5whu.cif.gz	517.5 KB	Display	PDBx/mmCIF format
PDB format	pdb5whu.ent.gz	430.1 KB	Display	PDB format
PDBx/mmJSON format	5whu.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5whu_validation.pdf.gz	3.5 MB	Display	wwPDB validaton report
Full document	5whu_full_validation.pdf.gz	3.5 MB	Display
Data in XML	5whu_validation.xml.gz	55.8 KB	Display
Data in CIF	5whu_validation.cif.gz	74.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wh/5whu ftp://data.pdbj.org/pub/pdb/validation_reports/wh/5whu	HTTPS FTP

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Related structure data

Related structure data	5whtC 5whvC 4rhrS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5whv-1 6ppn-1 6ppv-d 6p4m-d 6tyn-d 6p4t-d 6ppq-d 6tyo-d 4xq3-d 6p4q-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) #113 - May 2009 Influenza Neuraminidase 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

178 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
89.1 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
89.3 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	137.915, 94.213, 123.964
Angle α, β, γ (deg.)	90.00, 102.60, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	B-342- HOH
2	1	H-348- HOH

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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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Sugars , 3 types, 10 molecules

#2: Polysaccharide

N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose

Type: oligosaccharide / Mass: 471.411 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DNeup5Aca2-3DGalpb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,2,1/[a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2/a3-b2	WURCS	PDB2Glycan 1.1.0
[][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}	LINUCS	PDB-CARE

#3: Polysaccharide

N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose / 3'-sialyl-alpha-lactose

Type: oligosaccharide, Oligosaccharide / Class: Nutrient / Mass: 633.552 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Details: oligosaccharide / References: 3'-sialyl-alpha-lactose

Descriptor	Type	Program
DNeup5Aca2-3DGalpb1-4DGlcpa1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,3,2/[a2122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2	WURCS	PDB2Glycan 1.1.0
[][a-D-Glcp]{[(4+1)][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}}	LINUCS	PDB-CARE

#4: Sugar

ChemComp-SIA / N-acetyl-alpha-neuraminic acid / N-acetylneuraminic acid / sialic acid / alpha-sialic acid / O-SIALIC ACID

Type: D-saccharide, alpha linking / Mass: 309.270 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₁H₁₉NO₉

Identifier	Type	Program
DNeup5Aca	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-a-D-neuraminic acid	COMMON NAME	GMML 1.0
a-D-Neup5Ac	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
Neu5Ac	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Non-polymers , 6 types, 527 molecules

#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Chemical	... ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 23 / Source method: obtained synthetically / Formula: Cl
#7: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID Mass: 195.237 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#8: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#9: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Ca
#10: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 477 / 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: 2.47 Å³/Da / Density % sol: 50.25 %
Crystal grow	Temperature: 297 K / Method: vapor diffusion, hanging drop / pH: 5.5 / Details: PEG 200, calcium chloride

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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: Feb 18, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.2→50 Å / Num. obs: 77088 / % possible obs: 98.02 % / Redundancy: 3.1 % / Net I/σ(I): 8.5

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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: 2.2→50 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 25.54

	R_factor	Num. reflection	% reflection
R_free	0.2302	3848	5.01 %
R_work	0.1738	-	-
obs	0.1767	76839	97.7 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.2→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9505	0	577	477	10559

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	10327
X-RAY DIFFRACTION	f_angle_d	1.109	13974
X-RAY DIFFRACTION	f_dihedral_angle_d	18.141	3679
X-RAY DIFFRACTION	f_chiral_restr	0.071	1537
X-RAY DIFFRACTION	f_plane_restr	0.004	1747

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 (%)
2.2-2.2279	0.2766	123	0.2368	2570	X-RAY DIFFRACTION	94
2.2279-2.2572	0.2931	140	0.2285	2612	X-RAY DIFFRACTION	94
2.2572-2.2881	0.2836	127	0.2259	2615	X-RAY DIFFRACTION	95
2.2881-2.3208	0.2806	131	0.2249	2662	X-RAY DIFFRACTION	95
2.3208-2.3554	0.2997	134	0.2174	2632	X-RAY DIFFRACTION	95
2.3554-2.3922	0.3059	143	0.2117	2642	X-RAY DIFFRACTION	96
2.3922-2.4315	0.2654	133	0.2142	2646	X-RAY DIFFRACTION	97
2.4315-2.4734	0.2894	140	0.214	2696	X-RAY DIFFRACTION	97
2.4734-2.5184	0.295	125	0.2101	2694	X-RAY DIFFRACTION	98
2.5184-2.5668	0.3018	136	0.2151	2674	X-RAY DIFFRACTION	97
2.5668-2.6192	0.307	157	0.2106	2719	X-RAY DIFFRACTION	98
2.6192-2.6761	0.2647	149	0.1902	2687	X-RAY DIFFRACTION	98
2.6761-2.7384	0.2634	138	0.1933	2681	X-RAY DIFFRACTION	98
2.7384-2.8069	0.2587	154	0.1943	2700	X-RAY DIFFRACTION	98
2.8069-2.8828	0.2764	157	0.2056	2729	X-RAY DIFFRACTION	98
2.8828-2.9676	0.2937	140	0.198	2698	X-RAY DIFFRACTION	98
2.9676-3.0634	0.2671	141	0.1934	2682	X-RAY DIFFRACTION	98
3.0634-3.1729	0.2531	143	0.1868	2741	X-RAY DIFFRACTION	98
3.1729-3.2999	0.2656	149	0.1816	2694	X-RAY DIFFRACTION	98
3.2999-3.4501	0.211	145	0.1678	2745	X-RAY DIFFRACTION	99
3.4501-3.632	0.2004	132	0.1506	2796	X-RAY DIFFRACTION	99
3.632-3.8595	0.1683	164	0.1341	2715	X-RAY DIFFRACTION	100
3.8595-4.1574	0.1922	152	0.1398	2762	X-RAY DIFFRACTION	99
4.1574-4.5757	0.144	142	0.1137	2762	X-RAY DIFFRACTION	100
4.5757-5.2376	0.1649	156	0.1211	2801	X-RAY DIFFRACTION	100
5.2376-6.5978	0.2099	151	0.1667	2781	X-RAY DIFFRACTION	100
6.5978-65.1857	0.1955	146	0.1649	2855	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	5.2573	2.8471	1.5001	6.9762	0.8689	1.815	0.1103	-0.1284	-0.439	-0.107	-0.0245	-0.0654	-0.1283	0.2134	-0.1215	0.3164	0.0341	0.0167	0.1747	-0.011	0.1142	116.2632	-227.8296	280.9708
2	1.682	-0.3701	-0.8709	0.1416	0.2545	2.8122	0.1203	0.0794	-0.1776	-0.0265	0.1111	-0.2307	0.3386	0.2547	-0.2341	0.1771	0.0541	-0.021	0.1345	-0.0012	0.1526	125.5804	-223.9407	263.2898
3	1.6284	0.5871	0.0447	3.0455	0.7678	1.5796	0.0978	-0.2949	-0.2609	0.3571	0.0533	-0.5421	0.2276	0.2586	-0.1743	0.2089	0.0587	-0.0492	0.1954	0.0164	0.1704	123.2878	-225.939	271.5926
4	0.707	-0.1718	0.2666	1.9539	1.121	0.8457	0.1047	0.1017	0.0077	-0.2723	0.1239	-0.1173	-0.2228	0.0393	-0.2055	0.1721	0.0031	0.0266	0.136	0.0162	0.0896	116.2492	-216.7291	266.8943
5	3.1341	0.445	-0.4467	3.0889	0.01	2.339	-0.0068	-0.4719	0.1267	0.1993	0.0819	-0.1892	0.4177	0.0734	-0.0509	0.1849	0.0549	-0.0149	0.1875	-0.0087	0.0973	118.1188	-221.5209	277.9369
6	3.0762	2.038	-1.6666	1.8531	0.0833	3.72	-0.1376	-0.3446	-0.5641	0.0552	0.067	-0.1733	0.4029	0.4555	0.0229	0.2048	0.125	0.0147	0.3025	0.067	0.1889	130.1315	-231.8151	268.471
7	3.8238	-1.3445	-0.0497	3.9445	1.3191	2.2819	0.0199	-0.4347	0.0182	0.3335	-0.0755	-0.1272	-0.2328	0.0923	0.0683	0.257	0.0082	0.0375	0.1663	0.0118	0.0963	113.5557	-221.7887	281.6223
8	3.5123	-0.9354	-2.1017	1.1439	0.3925	3.3269	-0.0561	0.5803	0.2734	-0.2563	-0.1722	-0.0423	-0.2021	-0.1363	0.1252	0.3353	-0.0629	0.0133	0.2438	0.0821	0.1597	120.4466	-202.7119	235.5414
9	4.6064	1.1444	-1.7308	3.9268	-1.1324	2.2075	-0.0928	0.201	0.4494	0.0978	0.0524	0.3747	-0.5254	-0.2272	-0.005	0.2024	0.0548	-0.0101	0.1344	0.0122	0.1383	101.491	-204.4794	244.7212
10	6.1534	1.4008	-0.5891	2.3944	-1.7517	1.3174	-0.0781	0.2903	0.1413	-0.5975	0.1225	0.1058	0.0311	-0.0791	-0.0719	0.2507	-0.0026	-0.0094	0.1758	0.0383	0.0973	102.0082	-208.1145	241.6515
11	1.1255	0.5107	0.3867	1.2897	-1.1862	1.8807	-0.1834	0.1298	0.3284	-0.1049	0.0365	0.2606	-0.2374	0.0333	-0.1406	0.7717	-0.2125	-0.2451	0.286	0.3148	0.7479	111.684	-190.2905	240.0463
12	1.9469	0.5513	0.2804	1.9555	0.3606	0.8373	0.0184	0.1856	0.2315	-0.1359	0.0831	0.0705	-0.1606	0.124	-0.0724	0.2107	-0.0197	0.03	0.0921	0.0092	0.1518	111.4568	-206.7039	244.2026
13	3.4186	0.4845	-2.2248	0.7755	-0.5998	3.3328	-0.0643	0.5095	0.2128	-0.3899	-0.024	0.0924	-0.1375	-0.376	0.0178	0.3244	-0.0764	-0.0303	0.5099	0.153	0.2402	104.7933	-206.2998	230.7248
14	7.4406	0.3504	0.1881	4.1277	-1.3623	0.4681	-0.1494	0.6484	0.1807	-0.5768	0.1664	0.0997	-0.0043	-0.0317	0.0576	0.2536	-0.0278	-0.0353	0.356	0.1461	0.2075	99.898	-202.576	234.0997
15	1.465	-1.6506	-0.536	2.3016	0.0757	2.9613	-0.0963	0.3319	0.6492	-0.2447	0.1023	-0.3918	-0.7525	0.4659	-0.0442	0.2712	-0.0662	0.0247	0.2034	0.0476	0.2186	122.9004	-200.9449	242.4694
16	2.1115	1.1295	-0.9808	5.661	1.5063	1.6427	0.0706	-0.1395	-0.0298	0.0537	0.0837	-0.7961	-0.0599	0.6003	-0.126	0.1275	0.0401	0.0108	0.3883	-0.0156	0.2783	136.7996	-219.9158	257.5006
17	2.5934	-0.1442	0.5882	0.5789	-1.065	2.8535	-0.0115	0.3947	-0.1496	-0.3317	0.1465	-0.2548	-0.1508	0.2157	-0.0776	0.2256	-0.0415	0.0549	0.2414	-0.0043	0.1151	122.9807	-212.287	244.4815
18	0.8202	-0.0604	0.3739	3.0271	1.2165	2.3665	-0.1372	-0.0417	-0.1378	-0.3428	0.1847	-0.5484	-0.2208	0.6622	-0.0591	0.2271	-0.0543	0.0495	0.2512	0.0033	0.1634	130.2594	-214.8575	248.9613
19	0.8859	1.8641	0.7843	3.9457	1.6612	0.7	0.0206	-0.2086	0.1295	-0.0532	-0.1984	0.1025	-0.2875	-0.0697	0.1521	0.2293	-0.0222	0.0039	0.1384	-0.007	0.1231	120.7464	-211.9447	256.5646
20	4.2776	-2.5026	-1.0287	1.8873	-0.1209	1.5017	-0.0189	0.0285	0.2033	0.0857	0.1421	-0.3681	-0.1652	0.397	-0.1415	0.1998	-0.1219	-0.0108	0.2924	0.0148	0.1596	132.6727	-213.9594	257.8706
21	0.5072	-0.1476	1.3147	3.4259	-1.4943	3.8367	0.0322	0.1557	-0.0693	-0.1106	-0.0878	-0.2356	0.1521	0.5135	0.0695	0.2185	-0.0383	0.079	0.2991	-0.0008	0.1736	131.6015	-215.7439	239.5512
22	1.8705	-1.8321	-1.9612	3.8789	0.4232	3.1383	-0.1621	-0.4667	0.1516	0.4865	0.1836	-0.307	0.0066	0.8171	-0.0777	0.1727	-0.0271	0.0094	0.4022	-0.0083	0.1848	134.0543	-216.2331	262.794
23	4.1568	2.6103	1.9458	6.317	3.4736	5.324	0.111	-0.274	-0.2863	0.4318	-0.0708	0.4722	0.1684	-0.7641	0.0748	0.1503	0.0184	0.0582	0.2102	0.0346	0.1939	87.2917	-216.5928	273.2975
24	3.1747	-1.2401	-0.4591	0.5526	-0.181	2.0261	-0.047	-0.0916	-0.1175	0.1278	-0.06	0.1068	0.0633	-0.0795	0.0879	0.2405	0.0269	0.0262	0.0949	0.013	0.1083	105.888	-224.7852	273.3314
25	0.8191	0.0133	0.9036	6.7403	4.8034	4.804	0.175	-0.0068	0.0202	0.5531	-0.1471	0.2301	0.3388	-0.1514	0.0289	0.371	0.1045	0.0931	0.3936	-0.1204	0.1902	97.0179	-213.3236	285.5092
26	1.4593	-0.2947	1.0614	0.083	-0.3186	1.2469	-0.0352	-0.175	-0.2492	0.2128	0.074	0.0058	0.1393	-0.1863	-0.0211	0.3768	0.0177	-0.0074	0.1336	0.027	0.1557	98.3782	-227.2924	268.4651
27	0.2066	0.2957	0.2874	0.9326	1.1204	1.3967	-0.026	-0.0517	0.0631	-0.3438	0.1199	-0.1425	-0.1681	0.0091	-0.0913	0.2338	0.0318	0.0008	0.0808	-0.0034	0.165	104.0924	-214.2136	267.4637
28	1.306	-0.8283	0.8182	2.4439	-0.2997	0.5449	-0.1371	-0.3519	-0.1399	0.3763	0.1963	0.3312	0.0091	-0.3774	-0.0444	0.2819	0.045	0.0589	0.2091	0.0273	0.1436	96.9901	-223.8436	277.157
29	4.2993	1.7736	0.1888	5.1406	-0.7921	1.7481	-0.0969	-0.2956	0.5756	0.4121	-0.0274	0.4704	-0.5365	-0.3407	0.1512	0.2578	0.1105	-0.0043	0.2594	0.0004	0.1921	89.9951	-210.112	271.5976
30	1.8361	-0.4569	-1.0018	2.9807	2.7148	3.9629	-0.0159	0.4401	0.4899	-0.1736	0.133	0.0778	-0.2633	-0.463	-0.079	0.2643	0.024	-0.0878	0.2761	0.0886	0.2894	89.9273	-201.12	245.0141
31	1.3108	-0.58	-0.6622	3.658	-1.8744	1.7222	-0.1562	-0.0429	0.0043	-0.1057	0.2112	0.4963	0.0664	-0.1788	-0.0436	0.1166	0.0217	-0.0339	0.1552	0.0144	0.1717	91.0625	-214.1263	260.8126
32	5.1888	5.4286	0.6207	6.8592	3.6758	7.8366	0.0792	0.014	0.6056	-0.4374	-0.1576	1.1974	-0.5317	-0.6002	0.1141	0.2661	0.0898	-0.0815	0.2534	-0.0736	0.4476	85.7948	-195.8036	259.4145
33	0.6157	-0.4552	-0.7855	1.9521	0.1703	1.4547	-0.0403	0.035	0.0229	-0.1232	0.0807	0.015	0.0204	-0.2072	-0.0406	0.1262	-0.0161	-0.0497	0.1184	0.0014	0.1497	96.1557	-211.6643	254.6861
34	1.5108	0.5877	-0.4524	1.6173	-1.2371	2.2341	0.1538	0.074	0.4305	-0.1242	0.1696	0.6078	-0.0468	-0.5799	-0.2181	0.213	0.0608	-0.0329	0.2617	0.0307	0.2699	88.5159	-205.7662	252.0218
35	3.6293	0.6402	-2.98	5.6664	-2.3124	3.0234	0.0135	0.0718	-0.0368	-0.3505	0.1748	0.5558	0.1992	-0.5698	-0.0933	0.1278	0.0125	-0.0361	0.2876	0.0293	0.1906	81.4464	-213.3378	259.9501
36	2.7581	0.0643	0.2968	0.0061	-0.0668	1.9777	0.0696	0.1835	0.7923	-0.253	0.0884	0.2882	-0.8506	-0.2247	-0.0358	0.4589	0.0811	0.0046	0.2027	0.0758	0.3518	95.3345	-197.3939	246.7975
37	0.8027	-0.2691	1.151	1.4452	-0.2919	1.7126	0.1554	0.2786	-0.0999	-0.3109	-0.0854	-0.096	0.1468	0.3327	-0.08	0.2482	0.0166	0.0603	0.1819	-0.0533	0.1713	116.0467	-185.8147	269.5162
38	2.3333	1.2581	-0.3042	0.7099	-0.2176	0.1362	0.0082	0.232	-0.2216	-0.4046	0.1898	-0.3805	-0.0313	0.1914	-0.1286	0.3769	-0.0296	0.0599	0.1899	-0.1372	0.4497	106.0044	-197.2011	266.521
39	1.1484	0.4695	0.4957	1.3529	-0.2428	0.3876	-0.0374	0.1394	-0.0661	-0.1944	-0.0441	-0.1112	-0.0204	0.0484	0.1256	0.1541	0.011	0.0203	0.1247	-0.0427	0.135	115.4519	-181.4121	273.1218
40	1.9301	-0.7186	-0.0609	1.6459	0.815	3.0204	-0.1613	0.1276	-0.1432	-0.4595	0.1772	0.0262	-0.0764	-0.0593	-0.0394	0.2727	-0.0201	-0.041	0.1117	-0.0379	0.1366	105.8463	-184.733	266.7303
41	1.2661	-0.0264	1.5539	2.8642	-1.222	2.6613	0.2126	0.5624	-0.3914	-0.3524	-0.0858	-0.3506	0.318	0.8653	-0.1606	0.3711	0.1269	0.1154	0.3046	-0.073	0.3422	123.4025	-190.7687	264.4638
42	2.6821	-0.6646	-0.7499	1.4079	-0.4876	3.8294	0.1124	0.3321	-0.3786	-0.5176	-0.0457	0.3223	-0.1155	-0.463	-0.0511	0.2606	0.0327	-0.0617	0.1936	-0.0537	0.1872	101.7571	-181.3879	265.089
43	4.1956	-1.4076	0.7645	2.0417	0.5802	3.2599	0.0685	-0.2259	0.0465	0.3414	0.1894	-0.2691	0.042	0.1237	-0.2413	0.2124	-0.0049	-0.1001	0.1927	0.0503	0.2603	125.7546	-183.6092	308.7127
44	1.3098	-0.8042	-0.0262	2.5794	-0.7018	2.9152	0.0128	-0.1959	0.0569	0.2392	-0.0974	-0.1293	-0.294	0.1724	0.0681	0.2098	-0.0121	-0.0148	0.1728	-0.0358	0.0726	116.4731	-166.5391	302.3817
45	0.7178	1.6052	0.5825	5.0282	1.5243	0.5071	0.2192	-1.2847	-0.1423	1.1026	-0.5434	-0.319	0.1769	-0.176	0.1213	0.4612	-0.1877	-0.1205	0.8384	0.2247	0.3909	112.1701	-179.6545	315.4278
46	1.7484	-1.5067	0.3936	1.7916	0.6641	2.1369	-0.1922	-0.0775	0.155	0.3356	0.1002	-0.2447	-0.1393	0.1229	0.0642	0.1644	-0.0417	0.0006	0.1198	0.0073	0.1362	125.1178	-169.318	301.1965
47	2.5072	1.0451	-1.0101	0.6708	-0.2759	0.7706	0.1677	0.0966	-0.1186	0.1013	0.057	0.096	-0.1178	-0.1387	-0.2189	0.1231	0.0087	-0.0128	0.1031	0.0386	0.1194	113.9555	-177.0991	296.542
48	0.9461	-0.7758	1.1121	3.031	0.1902	3.6004	0.1057	-0.143	-0.1083	0.5296	-0.0546	0.1853	0.1033	-0.0883	0.0053	0.1558	-0.0157	-0.0162	0.1112	0.0576	0.2036	118.6513	-182.6444	306.292
49	6.7488	-1.3237	0.1738	3.334	0.7401	2.303	-0.0384	-0.5244	0.0802	0.4822	0.2183	-0.4669	-0.1652	0.1504	-0.1845	0.3353	-0.0422	-0.0909	0.2093	-0.037	0.1439	122.3047	-165.0553	311.015
50	1.9522	0.5959	-0.2406	2.2258	0.3901	1.787	0.1654	-0.1536	-0.1338	-0.0525	0.2794	-0.0213	0.2004	-0.0211	-0.2495	0.1068	-0.0288	-0.0344	0.1364	0.0178	0.1437	121.6714	-179.8854	302.807
51	4.4525	-0.2831	0.7134	3.7245	0.9482	2.595	-0.0842	-0.4477	-0.5647	0.614	0.1342	-0.0176	0.3019	0.0547	-0.0184	0.37	-0.0051	-0.105	0.1639	0.1012	0.3436	120.0977	-192.3058	306.5806
52	1.197	0.4092	0.8303	1.2866	0.7858	2.2524	0.1382	0.0138	-0.2107	0.1211	0.0789	-0.3093	0.3306	0.1511	-0.1546	0.1464	0.0336	-0.057	0.1552	0.0221	0.2972	125.0855	-191.9854	291.0972
53	0.7795	0.6021	0.4186	0.4856	0.3327	1.422	0.0947	0.1425	-0.1988	0.0508	0.04	-0.2142	0.268	0.2168	-0.1076	0.1496	0.0207	-0.065	0.1283	-0.0269	0.2878	124.8152	-192.2982	285.5713
54	2.4203	2.9175	1.6381	8.5038	5.5944	3.8556	0.2094	0.2072	0.2011	-0.5848	-0.2211	0.038	-0.6575	-0.1135	-0.0328	0.4005	0.0601	0.052	0.1548	-0.0074	0.236	100.794	-151.2449	276.6985
55	5.386	3.7139	-3.0518	4.4895	-4.9092	5.8106	-0.1822	0.5331	0.1015	-0.4786	-0.0237	0.0468	-0.0927	-0.1956	0.0777	0.2625	0.0894	-0.0433	0.2458	-0.0092	0.1294	92.2658	-160.103	275.1976
56	0.2418	-0.2761	0.4034	1.6479	0.239	1.1066	-0.0117	0.1741	-0.0442	-0.2774	0.0514	0.0165	0.0584	0.0352	-0.0427	0.2692	0.0374	-0.0197	0.1296	-0.02	0.0886	105.48	-173.3765	268.6145
57	6.2422	-0.0738	-1.1177	1.7973	0.0216	1.9755	0.0628	0.6929	0.4785	-0.2511	0.0331	0.1843	-0.1207	-0.3559	-0.0923	0.2894	0.0553	-0.0747	0.1939	0.0224	0.144	100.0336	-169.3542	268.4633
58	0.5581	-0.4546	0.3174	0.8904	0.3054	0.9451	0.1331	0.1559	0.1003	0.0898	-0.0807	-0.1167	-0.1041	-0.1415	-0.0184	0.2477	0.0089	0.0366	0.1242	0.0059	0.0926	109.3913	-162.843	270.0323
59	2.7973	1.381	-0.5614	0.9445	-0.6713	0.6861	-0.2264	-0.1287	-0.2545	-0.1602	0.0663	-0.1416	0.0484	-0.105	0.1267	0.2518	0.0184	-0.0118	0.0934	-0.0142	0.1422	104.277	-171.6784	280.0891
60	1.4461	-1.4863	0.2144	4.2959	-0.8847	3.6367	0.19	0.3322	-0.1925	-0.1951	0.1512	0.2461	-0.1016	-0.4078	-0.2471	0.1683	0.0351	-0.0425	0.15	-0.0217	0.1047	95.6043	-163.4511	277.3402
61	1.6403	0.8169	-0.795	1.4286	1.2955	3.1963	-0.0389	0.4031	0.0681	-0.2911	-0.1081	0.1612	-0.1645	-0.3649	0.1079	0.3154	0.0544	-0.0339	0.2188	-0.0121	0.1209	103.4089	-164.7604	260.7533
62	0.3573	0.1892	0.0478	4.5183	-0.8321	4.6349	-0.0161	-0.0828	-0.1383	0.345	-0.0122	0.468	-0.2154	-0.5419	-0.0188	0.1878	0.0538	0.0152	0.1875	-0.0181	0.1046	94.1717	-160.2778	281.6083
63	8.4385	4.133	-1.8476	7.1045	0.4017	1.405	-0.0438	-0.2881	0.7495	0.2118	0.0797	-0.0346	-0.6382	-0.1373	-0.0728	0.402	0.0662	-0.0764	0.1592	-0.0242	0.159	107.9627	-156.6804	305.646
64	0.815	-0.3763	0.6005	1.2495	0.5764	1.1169	0.0904	-0.0167	0.2493	-0.1655	0.1849	0.0463	-0.1582	0.0152	-0.2601	0.2639	0.0556	0.0264	0.0948	-0.0129	0.1476	102.9626	-159.5689	285.3964
65	1.5387	-0.9226	-0.2607	1.2535	-0.5597	3.1379	0.097	0.0381	0.3523	-0.2053	0.0424	-0.0662	-0.3325	0.093	-0.0736	0.2993	0.0012	-0.0066	0.0775	0.0087	0.1527	106.7657	-156.8666	285.5463
66	6.7396	3.8281	-3.9168	3.1446	-2.5542	2.3874	0.301	0.0996	0.5711	0.001	0.0396	0.4092	-0.6155	-0.1632	-0.2354	0.7347	0.1436	0.136	0.269	0.0974	0.3528	92.5893	-158.0853	300.5001
67	0.3882	-0.3266	0.6054	0.3993	-0.3286	1.2182	0.0404	0.0023	0.0774	0.0345	0.0162	0.0062	-0.3572	-0.0757	0.0129	0.3944	-0.0096	0.0246	0.13	0.0184	0.0743	112.5444	-155.5368	290.1753
68	2.7029	0.9417	-0.8072	0.3718	-0.2793	0.998	0.0294	-0.0655	-0.2376	-0.1016	-0.1322	-0.0719	0.1351	-0.0734	0.0837	0.2434	0.0177	-0.0138	0.0724	0.0025	0.13	106.677	-168.4968	291.8408
69	1.6263	0.2124	1.7447	2.1555	1.683	2.8686	0.0111	-0.3003	-0.0356	0.1423	0.0192	0.1934	-0.2826	-0.3241	0.0192	0.2839	0.0509	0.032	0.1775	0.0169	0.0815	104.0671	-161.7721	301.6802
70	1.2791	-0.0444	0.7292	0.6117	-0.6435	1.0428	0.0908	-0.2247	-0.0159	0.4457	0.1041	-0.0217	-0.098	-0.1412	0.7776	0.5651	0.1115	-0.0058	0.1312	0.0499	-0.1298	104.2871	-148.3359	289.1216
71	0.9945	0.1248	-0.1491	0.9249	-0.2809	0.0973	-0.2714	-0.1464	0.1049	0.1311	-0.0099	-0.0335	-0.1067	0.048	0.0723	0.355	0.0205	-0.0542	0.1102	0.0033	0.104	108.6205	-161.2678	298.9434
72	5.3208	2.8039	0.3592	1.8218	0.1225	0.079	0.1914	-0.6649	0.3035	0.7652	-0.2599	0.1895	0.0157	-0.3626	0.0359	0.3657	0.048	0.0193	0.3147	-0.037	0.1287	105.0047	-164.1774	310.8211

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 22 through 33 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 34 through 58 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 59 through 81 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 82 through 95 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 96 through 104 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 105 through 120 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 121 through 140 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 22 through 33 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 34 through 45 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 46 through 58 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 59 through 67 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 68 through 104 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 105 through 110 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 111 through 120 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 121 through 139 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 22 through 33 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 34 through 58 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 59 through 81 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 82 through 95 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 96 through 104 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 105 through 120 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 121 through 139 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 22 through 33 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 34 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 81 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 82 through 95 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 96 through 120 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 121 through 139 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 22 through 33 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 34 through 58 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 59 through 67 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 68 through 95 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 96 through 110 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 111 through 120 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 121 through 140 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 22 through 58 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 59 through 67 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 68 through 95 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 96 through 104 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 105 through 120 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 121 through 139 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 22 through 33 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 34 through 58 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 59 through 67 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 68 through 81 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 82 through 95 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 96 through 104 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 105 through 120 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 121 through 127 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 128 through 139 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 22 through 67 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 68 through 145 )
54	X-RAY DIFFRACTION	54	chain 'I' and (resid 22 through 26 )
55	X-RAY DIFFRACTION	55	chain 'I' and (resid 27 through 33 )
56	X-RAY DIFFRACTION	56	chain 'I' and (resid 34 through 45 )
57	X-RAY DIFFRACTION	57	chain 'I' and (resid 46 through 67 )
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 68 through 81 )
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 82 through 95 )
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 96 through 104 )
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 105 through 120 )
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 121 through 139 )
63	X-RAY DIFFRACTION	63	chain 'J' and (resid 22 through 33 )
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 34 through 45 )
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 46 through 58 )
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 59 through 67 )
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 68 through 81 )
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 82 through 95 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 96 through 104 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 105 through 120 )
71	X-RAY DIFFRACTION	71	chain 'J' and (resid 121 through 127 )
72	X-RAY DIFFRACTION	72	chain 'J' and (resid 128 through 140 )

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