PDB-5sv1: Structure of the ExbB/ExbD complex from E. coli at pH 4.5

ID or keywords:

Entry

Database: PDB / ID: 5sv1

Title

Structure of the ExbB/ExbD complex from E. coli at pH 4.5

Components

Biopolymer transport protein ExbB
Biopolymer transport protein ExbD

Keywords

TRANSPORT PROTEIN / ExbB / membrane proteins / pore / channel

Function / homology

Function and homology information

energy transducer activity / bacteriocin transport / cobalamin transport / intracellular monoatomic cation homeostasis / plasma membrane protein complex / protein import / transmembrane transporter activity / transmembrane transporter complex / cell outer membrane / protein transport ...
Similarity search - Function

Biological species

Escherichia coli DH1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.5 Å

Authors

Celia, H. / Botos, I. / Lloubes, R. / Buchanan, S.K. / Noinaj, N.

Funding support

United States,

France, 5items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	1K22AI113078-01	United States
National Institutes of Health/National Institute of Diabetes and Digestive and Kidney Disease (NIH/NIDDK)	ZIA DK036139-10	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	NIH GM 038323	United States
French National Research Agency	ANR-14-CE09-0023	France
Projets internationaux de cooperation scientifique	PICS05853	France

Citation

Journal: Nature / Year: 2016
Title: Structural insight into the role of the Ton complex in energy transduction.
Authors: Celia, H. / Noinaj, N. / Zakharov, S.D. / Bordignon, E. / Botos, I. / Santamaria, M. / Barnard, T.J. / Cramer, W.A. / Lloubes, R. / Buchanan, S.K.

History

Deposition	Aug 4, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 28, 2016	Provider: repository / Type: Initial release
Revision 1.1	Oct 5, 2016	Group: Database references
Revision 1.2	Oct 19, 2016	Group: Database references
Revision 1.3	Sep 27, 2017	Group: Author supporting evidence / Data collection ...Author supporting evidence / Data collection / Database references / Derived calculations Category: citation / diffrn_detector ...citation / diffrn_detector / pdbx_audit_support / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _diffrn_detector.detector ..._citation.journal_id_CSD / _diffrn_detector.detector / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.4	Oct 4, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.6	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 / struct_conn / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr2_label_seq_id / _struct_conn_type.id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5sv1.cif.gz	863.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5sv1.ent.gz	729.2 KB	Display	PDB format
PDBx/mmJSON format	5sv1.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5sv1_validation.pdf.gz	542.4 KB	Display	wwPDB validaton report
Full document	5sv1_full_validation.pdf.gz	580.9 KB	Display
Data in XML	5sv1_validation.xml.gz	77 KB	Display
Data in CIF	5sv1_validation.cif.gz	102.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sv/5sv1 ftp://data.pdbj.org/pub/pdb/validation_reports/sv/5sv1	HTTPS FTP

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Related structure data

Related structure data	5sv0SC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6tyi-d 5zfv-d 5sv0-1 5sv0-2 5h8y-2 2p2j-d 1f2d-d 6ivr-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 - 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	#147 - Mar 2012 Rhodopsin similarity (1) #100 - Apr 2008 Adrenergic Receptors similarity (1) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #196 - Apr 2016 Lead Poisoning similarity (1) #224 - Aug 2018 Legumain similarity (1) #225 - Sep 2018 Phytase similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #27 - Mar 2002 Bacteriorhodopsin similarity (1) #49 - Jan 2004 Carbonic Anhydrase similarity (1) #58 - Oct 2004 G Proteins similarity (1) #66 - Jun 2005 Carotenoid Oxygenase similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#147 - Mar 2012
Rhodopsin
similarity (1)
#100 - Apr 2008
Adrenergic Receptors
similarity (1)
#156 - Dec 2012
ABO Blood Type Glycosyltransferases
similarity (1)
#160 - Apr 2013
Actinomycin
similarity (1)
#172 - Apr 2014
RecA and Rad51
similarity (1)
#196 - Apr 2016
Lead Poisoning
similarity (1)
#224 - Aug 2018
Legumain
similarity (1)
#225 - Sep 2018
Phytase
similarity (1)
#238 - Oct 2019
Ribonucleotide Reductase
similarity (1)
#27 - Mar 2002
Bacteriorhodopsin
similarity (1)
#49 - Jan 2004
Carbonic Anhydrase
similarity (1)
#58 - Oct 2004
G Proteins
similarity (1)
#66 - Jun 2005
Carotenoid Oxygenase
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: Biopolymer transport protein ExbB

B: Biopolymer transport protein ExbB

C: Biopolymer transport protein ExbB

D: Biopolymer transport protein ExbB

E: Biopolymer transport protein ExbB

F: Biopolymer transport protein ExbB

G: Biopolymer transport protein ExbB

H: Biopolymer transport protein ExbB

I: Biopolymer transport protein ExbB

J: Biopolymer transport protein ExbB

Y: Biopolymer transport protein ExbD

Z: Biopolymer transport protein ExbD

hetero molecules

278 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Biopolymer transport protein ExbB

B: Biopolymer transport protein ExbB

C: Biopolymer transport protein ExbB

D: Biopolymer transport protein ExbB

E: Biopolymer transport protein ExbB

Y: Biopolymer transport protein ExbD

hetero molecules

defined by author&software
139 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Biopolymer transport protein ExbB

G: Biopolymer transport protein ExbB

H: Biopolymer transport protein ExbB

I: Biopolymer transport protein ExbB

J: Biopolymer transport protein ExbB

Z: Biopolymer transport protein ExbD

hetero molecules

defined by author&software
139 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	104.942, 196.748, 210.599
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Biopolymer transport protein ExbB Mass: 26339.367 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli DH1 (bacteria) / Gene: exbB / Production host: Escherichia coli (E. coli) / References: UniProt: P0ABU8, UniProt: P0ABU7*PLUS
#2: Protein	Biopolymer transport protein ExbD Mass: 6420.452 Da / Num. of mol.: 2 / Fragment: UNP residues 1-49 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli DH1 (bacteria) / Gene: exbD / Production host: Escherichia coli (E. coli) / References: UniProt: P0ABV4, UniProt: P0ABV2*PLUS
#3: Chemical	ChemComp-HG / MERCURY (II) ION Mass: 200.590 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Hg

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.94 Å³/Da / Density % sol: 68.74 %
Crystal grow	Temperature: 288 K / Method: vapor diffusion, hanging drop Details: 100 mM Na-acetate, pH 4.5, 100 mM MgCl2, and 25% PEG 400

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1.007 Å
Detector	Type: RAYONIX MX300-HS / Detector: CCD / Date: Oct 13, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.007 Å / Relative weight: 1
Reflection	Resolution: 3.5→49 Å / Num. obs: 55966 / % possible obs: 99.8 % / Redundancy: 5.2 % / R_sym value: 0.24 / Net I/σ(I): 8.9
Reflection shell	Resolution: 3.5→3.63 Å / Redundancy: 4.8 % / R_merge(I) obs: 1 / Mean I/σ(I) obs: 1.4 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
PHENIX	(1.10_2142: ???)	refinement
DENZO	HKL2000	data reduction
SCALEPACK	HKL2000	data scaling
PHASER	PHENIX	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5SV0

5sv0

Resolution: 3.5→49 Å / SU ML: 0.5 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 35.1

	R_factor	Num. reflection	% reflection
R_free	0.2996	1995	3.56 %
R_work	0.2546	-	-
obs	0.2561	55966	97.92 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.5→49 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16936	0	10	0	16946

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	17187
X-RAY DIFFRACTION	f_angle_d	0.965	23272
X-RAY DIFFRACTION	f_dihedral_angle_d	18.077	10202
X-RAY DIFFRACTION	f_chiral_restr	0.052	2771
X-RAY DIFFRACTION	f_plane_restr	0.006	2996

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 (%)
3.5-3.5572	0.3843	98	0.3557	2976	X-RAY DIFFRACTION	76
3.5572-3.6533	0.3952	165	0.35	3846	X-RAY DIFFRACTION	100
3.6533-3.7608	0.4144	125	0.3546	3894	X-RAY DIFFRACTION	100
3.7608-3.8822	0.3386	146	0.3053	3889	X-RAY DIFFRACTION	100
3.8822-4.0208	0.3042	152	0.2934	3860	X-RAY DIFFRACTION	100
4.0208-4.1817	0.3002	138	0.2796	3899	X-RAY DIFFRACTION	100
4.1817-4.372	0.2953	148	0.2477	3910	X-RAY DIFFRACTION	100
4.372-4.6023	0.2609	141	0.233	3876	X-RAY DIFFRACTION	100
4.6023-4.8904	0.2931	138	0.2218	3932	X-RAY DIFFRACTION	100
4.8904-5.2676	0.2466	149	0.2215	3914	X-RAY DIFFRACTION	99
5.2676-5.797	0.3181	149	0.2553	3926	X-RAY DIFFRACTION	100
5.797-6.6341	0.3151	150	0.2695	3959	X-RAY DIFFRACTION	100
6.6341-8.3516	0.2573	144	0.2332	3994	X-RAY DIFFRACTION	99
8.3516-49.2958	0.2694	152	0.1992	4096	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	0.1788	0.8606	1.7546	4.7106	3.8906	3.8488	-0.2682	0.0787	0.1447	-1.1193	0.0289	-0.2644	-0.9263	0.4076	0.1339	0.8331	-0.1518	0.3426	0.9544	-0.1537	1.156	70.5013	92.3812	25.3658
2	1.6325	-0.0774	-0.5354	3.0886	3.3838	1.284	-0.58	-0.0333	0.5858	0.5073	0.4624	0.5942	0.693	0.0599	0.1145	1.0415	0.1099	-0.0561	0.7642	-0.0417	0.9459	64.842	96.3038	41.6324
3	0.3408	0.2217	-0.2195	0.2431	-0.3333	1.101	0.1662	0.3815	0.2236	0.8793	0.8934	1.3607	-0.5447	-0.7056	-0.8281	1.2679	-0.9168	0.3825	1.6126	0.3312	2.503	61.4822	132.5665	68.2334
4	0.6186	0.9443	0.9733	2.4451	2.1217	2.3674	0.1732	0.0502	-0.0342	-0.1706	0.6775	-1.1598	-0.4613	0.254	-0.5551	0.9581	-0.0584	0.2419	0.7903	-0.1512	0.732	61.469	92.3346	27.4236
5	1.1018	0.4567	1.6925	1.6627	0.6262	2.6726	0.4138	-1.0876	-0.4256	1.3646	-0.3876	0.3272	0.4116	0.3445	-0.3305	1.1995	-0.0567	0.1327	0.8556	-0.3213	1.2898	64.1165	111.4243	74.4169
6	-0.4419	-0.0492	-1.4017	5.8111	5.0029	3.0177	0.1097	0.0282	0.2102	0.1332	0.381	-0.6754	-0.3486	0.2103	-0.4928	0.7426	0.034	0.2478	1.1317	-0.2529	0.9118	70.4032	86.4913	53.6165
7	1.98	0.1367	-0.6778	3.998	1.4109	1.8839	0.4562	-0.4626	0.1371	0.4748	-0.2127	-0.4739	0.4502	-0.2346	-0.3203	0.6904	-0.0015	-0.0765	0.8048	0.0661	0.4611	65.3829	62.595	39.5308
8	2.4052	0.7462	-0.447	2.142	-0.3591	3.3249	-0.6046	-0.9002	0.0927	1.0435	0.0366	1.2275	0.5773	0.3698	0.4228	0.559	-0.0301	0.2349	0.9521	-0.3425	1.075	52.1398	111.1278	65.4932
9	0.6962	0.4074	-1.6033	1.1524	2.5688	0.9998	-0.046	-0.0466	0.4384	0.1006	-0.1527	0.5601	0.8477	0.9856	-0.5023	0.7818	0.0043	-0.1752	0.7536	-0.4723	1.1386	65.3791	81.9859	42.6626
10	1.1183	-0.6568	-1.0088	2.2695	0.5442	0.9843	-0.0439	-0.6096	-0.7591	-0.1531	-0.5041	1.4905	0.2852	-0.7202	0.0234	1.2242	-0.3672	0.0163	1.1434	-0.1954	1.2776	36.0042	111.2438	72.9652
11	-0.1992	-1.4492	-1.1629	5.3663	3.022	0.3668	-0.3331	-0.1423	0.1486	0.9868	0.377	-0.0971	0.3211	0.0772	0.2533	1.0862	-0.0034	-0.075	1.2187	-0.2214	1.1151	43.1591	82.2709	61.2429
12	3.8218	1.9953	2.0585	1.4558	-0.0579	5.9838	0.4923	0.034	-1.2184	-0.8394	-0.7043	-0.0154	2.087	-2.0611	-0.0397	1.2016	-0.3123	0.0275	0.8817	0.0312	0.6489	44.988	55.2881	53.2098
13	3.2591	0.5137	3.0173	2.1101	1.0456	3.5152	0.1254	-0.601	0.5198	0.2145	-0.3361	0.0881	-0.3287	-0.7879	0.1169	0.5569	-0.0897	0.1889	0.6143	-0.0617	0.8864	40.3008	62.7842	40.7473
14	1.5441	-0.6866	0.3222	3.6673	0.5366	3.0068	-0.7286	-0.6641	-0.0175	-0.0422	1.0523	1.5074	-0.8118	0.305	0.0497	0.8567	0.2323	-0.1562	1.0908	-0.6244	1.5784	38.03	113.3725	57.7627
15	0.8883	-0.3814	0.5466	3.6177	1.4623	0.7864	-0.0635	-0.2721	-0.018	-0.3782	0.322	-0.7845	-0.2373	-0.051	0.0293	0.8566	-0.141	0.1495	0.8545	-0.1421	0.5505	47.6123	81.8432	51.1216
16	2.1071	-0.4478	-1.3306	2.6468	2.0902	0.7021	-0.4037	0.0514	0.8325	0.5044	0.471	0.5047	0.1987	-0.0829	0.0126	0.7623	0.0428	-0.0112	0.8339	-0.1245	0.7756	24.4582	94.7489	40.1088
17	3.1531	-1.1291	-0.9364	2.5519	1.0279	5.0362	0.0513	0.1596	0.4122	-0.1807	0.0893	-0.2057	-0.1349	-0.3455	-0.1831	0.5266	-0.0144	0.0506	0.4677	-0.0478	0.7342	29.4081	70.5233	24.8393
18	8.5245	0.879	1.3588	4.5261	1.8055	2.4621	-0.826	0.0582	0.6819	-0.4198	1.9894	-1.1383	-0.6865	0.6197	-0.3347	0.8374	-0.0415	0.1796	0.8211	-0.1081	1.188	40.0091	121.8285	45.1305
19	-0.161	0.6766	0.7566	9.6015	3.9664	1.5636	-0.4036	-0.1144	0.4128	0.2205	0.9876	-0.7427	0.0542	0.4519	-0.5412	0.6813	-0.1276	0.1488	0.65	-0.2472	1.1387	33.2074	85.1593	39.0793
20	-2.5024	1.6129	0.9528	3.5592	1.0226	1.6487	-0.375	-0.1758	1.6002	-0.1056	-0.223	0.9371	-0.0183	-0.0841	0.4555	0.9462	0.1301	-0.132	0.9883	-0.384	1.5342	44.8695	91.9949	15.232
21	1.4083	0.4918	1.6008	0.3141	-0.192	4.3837	-0.5427	0.1912	1.0135	0.7438	0.5746	-0.1653	0.5749	1.8126	-0.2136	0.7957	-0.1421	-0.1847	0.9023	-0.2868	1.4795	55.6974	122.4625	44.1565
22	2.8066	-0.6245	0.6928	1.2459	1.5099	-0.1308	0.1387	-0.1803	0.5622	-0.2627	-0.9968	0.5988	-0.0819	-0.6954	0.6257	1.0744	-0.0228	0.1884	0.5507	0.1773	0.7889	42.4768	93.2853	24.6745
23	0.4811	0.1168	1.8945	0.6554	-0.6212	8.6681	-0.4876	0.0516	0.1731	0.22	-0.2356	-0.67	-0.2356	1.7347	0.7805	1.3298	0.0349	0.195	1.0903	-0.0944	1.9297	125.3396	80.0872	53.2422
24	-0.2412	-0.4741	-0.3467	2.1678	1.5689	1.5349	-0.4402	-0.1105	-0.3271	1.1113	0.4838	-0.7151	0.6619	0.6533	-0.2452	1.0372	0.1741	-0.2943	1.0119	-0.3264	1.3654	122.3399	119.1518	83.9609
25	-0.6295	0.5435	-0.5404	2.6162	2.731	1.5487	-0.5447	0.1111	-0.1349	-0.4933	0.4879	0.4687	-0.4315	0.7537	-0.0467	1.0508	0.2801	-0.2196	0.9766	-0.347	0.663	117.2775	111.0798	63.9381
26	1.4615	-1.5474	-0.8705	5.1087	3.3183	2.3342	-0.0166	0.0393	-0.3241	0.6109	0.4738	-1.3461	0.3081	0.4225	-0.169	0.9594	0.0645	-0.0877	0.6406	-0.2197	1.2312	113.8249	111.7993	75.0028
27	1.0218	-0.1545	-0.9468	0.1642	0.2968	0.9846	0.9163	1.4329	-0.2496	-1.7291	-1.0491	-0.6719	-1.7045	0.1168	-0.5452	1.0446	0.0941	-0.0531	1.3777	-0.2756	1.3858	116.3937	96.0488	31.1102
28	0.2584	-0.9204	0.6167	4.6731	3.2273	1.8569	-0.0569	0.3963	-0.1523	-0.4476	0.2642	-0.5803	-0.3564	0.5604	-0.4012	0.7831	-0.052	0.2561	0.9687	-0.2791	1.4213	122.7999	120.7774	51.7534
29	5.4969	-2.8433	-1.0047	3.2643	1.1569	1.8875	-0.1518	0.3928	0.2916	-0.3515	0.013	0.0315	-0.0944	0.2956	0.1616	0.6323	-0.0911	0.1691	0.6103	-0.0142	1.1501	117.8203	144.4501	66.1492
30	2.6384	-1.2084	1.5582	1.5079	-1.2606	1.6502	0.1488	0.3365	-0.6667	-0.128	0.4171	0.1449	0.0861	0.3998	-0.3923	0.6296	0.0493	0.0361	0.9007	-0.3855	1.0601	104.6633	96.5635	39.8326
31	0.1403	1.3625	0.915	2.1514	1.5761	1.8834	-0.1425	0.3185	-0.1412	0.2493	0.5317	0.1352	-0.0022	0.7775	-0.449	0.5813	0.0188	0.0478	0.7069	-0.1731	1.2377	117.8197	125.3187	63.067
32	0.634	0.9629	0.7528	1.5676	1.1557	0.8292	-0.4329	0.2847	-0.3968	0.7057	0.0935	1.004	-0.9547	-1.2928	-0.0218	1.2178	0.2434	0.26	1.8405	-0.0649	1.3181	88.2022	96.1332	32.3627
33	1.0781	0.1199	-0.0892	4.7609	3.1049	0.2837	-0.2261	0.2609	-0.1902	-1.3722	0.642	-0.6252	-0.5977	0.2185	-0.1801	1.1103	-0.0642	0.0817	1.011	-0.197	0.7617	95.9329	125.4736	44.1362
34	2.711	-0.8303	-1.8808	3.6968	1.3871	4.9639	0.6761	0.2777	-0.1849	-1.0022	-0.222	0.3591	-1.6281	-0.4531	0.1083	0.6237	0.0805	0.1062	0.719	0.0354	0.6466	94.6482	151.7699	60.0131
35	5.0401	-1.0349	0.0468	2.2453	0.8063	5.8502	0.8121	0.8387	-2.7804	0.7089	-0.0095	-0.2973	1.6451	0.4227	0.9112	0.4336	0.1804	0.5292	0.9946	0.2809	-0.8273	93.273	138.2765	64.0127
36	1.4642	0.5109	-0.2761	3.0657	-0.2816	2.2184	-0.6299	0.9629	-0.8316	1.4057	0.785	0.9043	0.9946	0.1856	-0.2233	1.0007	0.0089	-0.1855	0.9719	-0.3858	1.0522	90.4605	93.8442	47.2141
37	0.4979	0.5428	0.4613	5.2656	3.2951	2.3913	0.4086	0.3078	-0.1447	0.2432	-0.2842	-1.2182	0.167	-0.1361	-0.1985	0.6679	0.089	-0.0353	0.7394	-0.0732	0.7769	100.025	124.9538	53.9653
38	2.4593	1.6512	0.5012	1.2901	1.7996	2.1531	-0.3837	-0.4199	0.255	-0.0623	0.7352	-1.3824	-0.0253	0.2338	-0.1015	0.6748	0.0183	-0.0089	0.6491	-0.1105	1.232	76.9638	112.6237	64.9469
39	3.6603	-1.0846	0.5515	2.012	1.7228	2.4265	-0.4766	-1.1925	-0.6125	0.8234	0.8075	-0.3752	0.3161	-0.2809	-0.116	0.755	0.1055	-0.0031	1.3208	-0.0511	-0.1891	81.7966	136.6834	80.3141
40	3.4749	0.5449	1.481	2.11	0.1522	3.5169	-0.5889	0.364	-0.6159	1.1276	1.4944	-0.8311	1.0216	0.8586	-0.4184	0.7696	0.0084	0.0569	0.6713	-0.2697	1.236	92.4655	85.1597	59.8833
41	0.3661	-0.4933	-0.3308	3.8654	1.1679	-0.1781	0.5063	-0.2353	-3.6003	-0.4623	-0.2443	1.5601	-0.4033	0.4187	0.1932	0.8883	0.1259	0.1157	0.6891	-0.3192	-1.2402	85.6184	122.9515	66.3042
42	-0.3102	-1.642	-0.4837	4.1945	2.2676	0.741	-0.0056	0.4251	-0.2689	1.1063	-0.2785	-0.6619	0.7757	-0.5765	0.3932	1.0158	0.1271	-0.1587	0.7407	-0.1504	1.3507	95.1183	100.871	83.2661
43	3.9693	1.0322	-0.4242	5.7672	0.2901	3.4002	0.3246	-0.5786	-0.2495	0.7225	-0.0752	-1.0497	0.0119	0.2599	-0.1908	0.7996	0.0975	-0.2198	0.6283	0.1169	0.7465	97.923	127.8304	95.35
44	1.2818	-0.2576	-0.8299	4.5836	1.964	4.6816	-1.1987	-0.2889	-1.0092	-1.6486	1.5168	0.5278	-1.0558	1.1462	-0.1418	0.769	-0.0147	0.2241	0.9772	-0.5699	1.8576	108.173	85.392	61.1942
45	0.912	-1.2066	0.1087	2.3601	1.5737	1.5062	-0.3461	-0.0274	-0.3472	-0.6096	1.1121	-0.4814	-0.5089	0.8742	-0.6358	0.9659	-0.0293	0.1791	0.6469	-0.203	0.7131	94.8272	114.1645	80.3398
46	-0.0408	-0.0766	0.1294	-0.0402	0.1742	-0.155	0.7131	-1.1124	0.7667	1.2062	-1.0427	0.9377	0.1194	0.0453	0.1316	1.3429	-0.1951	0.3274	1.5954	-0.1795	1.3704	50.4283	118.5432	54.1517
47	1.5262	-0.9307	1.487	0.7478	-0.7071	1.4549	0.8961	0.9192	-1.1688	-0.4252	-0.3203	0.8721	1.0325	-1.6889	-0.3252	0.8838	-0.3336	0.086	1.7093	0.1196	1.4161	102.6807	88.9901	50.0004

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 11 through 105 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 106 through 161 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 162 through 168 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 169 through 234 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 10 through 20 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 21 through 64 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 65 through 129 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 130 through 170 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 171 through 234 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 10 through 21 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 22 through 64 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 65 through 82 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 83 through 129 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 130 through 166 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 167 through 233 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 19 through 64 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 65 through 129 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 130 through 170 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 171 through 233 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 12 through 129 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 130 through 169 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 170 through 234 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 9 through 20 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 21 through 105 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 106 through 161 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 162 through 234 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 10 through 20 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 21 through 64 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 65 through 129 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 130 through 170 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 171 through 234 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 11 through 21 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 22 through 64 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 65 through 105 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 106 through 129 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 130 through 166 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 167 through 232 )
38	X-RAY DIFFRACTION	38	chain 'I' and (resid 19 through 64 )
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 65 through 129 )
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 130 through 170 )
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 171 through 234 )
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 16 through 64 )
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 65 through 129 )
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 130 through 169 )
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 170 through 234 )
46	X-RAY DIFFRACTION	46	chain 'Y' and (resid 3 through 25 )
47	X-RAY DIFFRACTION	47	chain 'Z' and (resid 3 through 24 )

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