PDB-8arb: Heterologous Complex of shortened Aeromonas hydrophila Type III s...

ID or keywords:

Entry

Database: PDB / ID: 8arb

Title

Heterologous Complex of shortened Aeromonas hydrophila Type III secretion substrate AscX with Yersinia enterocolitica chaperone YscY

Components

AscX
Chaperone protein YscY

Keywords

CHAPERONE / Type III Secretion System / T3SS / SctX / SctY

Function / homology

Function and homology information

cytoplasm
Similarity search - Function

Biological species

Yersinia enterocolitica (bacteria)

Aeromonas hydrophila (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.63 Å

Authors

Gilzer, D. / Flottmann, F. / Niemann, H.H.

Funding support

1items

Citation

Journal: Acta Crystallogr D Struct Biol / Year: 2023
Title: The type III secretion chaperone SctY may shield the hydrophobic export gate-binding C-terminus of its substrate SctX.
Authors: Gilzer, D. / Kowal, J.L. / Flottmann, F. / Niemann, H.H.

History

Deposition	Aug 16, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 26, 2023	Provider: repository / Type: Initial release
Revision 1.1	Jun 21, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Feb 7, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model Item: _pdbx_initial_refinement_model.accession_code

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	8arb.cif.gz	338.9 KB	Display	PDBx/mmCIF format
PDB format	pdb8arb.ent.gz	234.5 KB	Display	PDB format
PDBx/mmJSON format	8arb.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ar/8arb ftp://data.pdbj.org/pub/pdb/validation_reports/ar/8arb	HTTPS FTP

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Related structure data

Related structure data	8araC 8arcC 7qihS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Experimental dataset #1	Data reference: 10.15785/SBGRID/1009 / Data set type: diffraction image data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#32 - Aug 2002 Chaperones similarity (1)

Deposited unit

A: Chaperone protein YscY

B: AscX

C: Chaperone protein YscY

D: AscX

E: Chaperone protein YscY

F: AscX

G: Chaperone protein YscY

H: AscX

hetero molecules

91.4 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Chaperone protein YscY

B: AscX

hetero molecules

defined by author
Evidence: gel filtration
22.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Chaperone protein YscY

D: AscX

hetero molecules

defined by author
23 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Chaperone protein YscY

F: AscX

hetero molecules

defined by author
22.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Chaperone protein YscY

H: AscX

hetero molecules

defined by author
22.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.330, 160.560, 156.740
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁
Space group name Hall	C2c2
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y,-z+1/2 #4: -x,-y,z+1/2 #5: x+1/2,y+1/2,z #6: x+1/2,-y+1/2,-z #7: -x+1/2,y+1/2,-z+1/2 #8: -x+1/2,-y+1/2,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and resid 12 through 118)
d_2	ens_1	(chain "C" and resid 12 through 118)
d_3	ens_1	chain "G"
d_1	ens_2	(chain "B" and (resid 51 through 62 or resid 70 through 82 or resid 84 through 119))
d_2	ens_2	(chain "D" and (resid 51 through 62 or resid 70 through 82 or resid 84 through 119))
d_3	ens_2	(chain "F" and (resid 51 through 62 or resid 70 through 82 or resid 84 through 119))
d_4	ens_2	(chain "H" and (resid 51 through 82 or resid 84 through 119))

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	THR	HIS	A	3 - 109
d_2	1	ens_1	THR	HIS	D	3 - 109
d_3	1	ens_1	THR	HIS	I	1 - 107
d_1	1	ens_2	LEU	PRO	B	4 - 15
d_1	2	ens_2	LEU	LEU	B	20 - 32
d_1	3	ens_2	SER	HIS	B	34 - 69
d_2	1	ens_2	LEU	PRO	E	4 - 15
d_2	2	ens_2	LEU	LEU	E	20 - 32
d_2	3	ens_2	SER	HIS	E	34 - 69
d_3	1	ens_2	LEU	PRO	H	1 - 12
d_3	2	ens_2	LEU	LEU	H	14 - 26
d_3	3	ens_2	SER	HIS	H	28 - 63
d_4	1	ens_2	LEU	LEU	J	3 - 27
d_4	2	ens_2	SER	HIS	J	29 - 64

NCS ensembles :

ID
ens_1
ens_2

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.999943416166, -0.00731977767759, 0.0077191529029), (-0.00792649353437, -0.996621835128, 0.0817440422735), (0.00709472811581, -0.0818006026978, -0.996623462613)	-0.11906853187, -51.4174248614, 76.5357825838
2	given	(-0.713601861862, 0.329959358311, 0.617979938679), (0.50448222249, -0.370029277578, 0.780112825768), (0.486076197667, 0.868449857849, 0.0975949510109)	-36.0323695541, -49.4257240777, 55.3862720356
3	given	(0.99924300414, -0.0367192351853, -0.0128497643827), (-0.0366217725202, -0.999299225878, 0.00773969876367), (-0.0131249554195, -0.00726325869558, -0.999887483979)	-0.45431885134, -51.4187568435, 77.7377932489
4	given	(-0.836896118886, 0.342203214547, 0.427202348013), (-0.332016525054, 0.303127356033, -0.893240635616), (-0.435166535116, -0.88938786026, -0.140068985636)	-32.794266056, 3.21870323018, 23.1968325573
5	given	(-0.765313933684, 0.368166008373, 0.52796626141), (0.414332429803, -0.345927538072, 0.841821106897), (0.492567985685, 0.863010966722, 0.112200048112)	-34.628368031, -51.7801877885, 55.581065039

#1: Protein	Chaperone protein YscY / Yop proteins translocation protein Y Mass: 14077.914 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Yersinia enterocolitica (bacteria) / Gene: yscY / Plasmid: pACYCDuet-1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0C2N2
#2: Protein	AscX Mass: 8607.969 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: N-terminal residues GAM remain after TEV-cleavage of the N-terminal MBP-tag. Source: (gene. exp.) Aeromonas hydrophila (bacteria) / Gene: ascX / Plasmid: pETM-40 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q699R5
#3: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: PO₄
#4: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES Mass: 238.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.19 Å³/Da / Density % sol: 61.5 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop Details: reservoir solution: 0.1 M Hepes pH 7.5, 0.6-0.9 M sodium dihydrogen phosphate, 0.6-0.9 M potassium dihydrogen phosphate [1.4-1.8 M total phosphate]; protein: 10 mg/mL in 20 mM Tris pH 8, 150 ...Details: reservoir solution: 0.1 M Hepes pH 7.5, 0.6-0.9 M sodium dihydrogen phosphate, 0.6-0.9 M potassium dihydrogen phosphate [1.4-1.8 M total phosphate]; protein: 10 mg/mL in 20 mM Tris pH 8, 150 mM NaCl, 5 mM TCEP; drop size: 0.66 uL protein + 0.33 uL reservoir

Crystal

Density Matthews: 3.19 Å³/Da / Density % sol: 61.5 %

Crystal grow

Temperature: 295 K / Method: vapor diffusion, sitting drop
Details: reservoir solution: 0.1 M Hepes pH 7.5, 0.6-0.9 M sodium dihydrogen phosphate, 0.6-0.9 M potassium dihydrogen phosphate [1.4-1.8 M total phosphate]; protein: 10 mg/mL in 20 mM Tris pH 8, 150 ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.9919 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Dec 7, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9919 Å / Relative weight: 1
Reflection	Resolution: 2.63→80.28 Å / Num. obs: 34253 / % possible obs: 99.3 % / Redundancy: 24.86 % / B_iso Wilson estimate: 80.05 Å² / CC_1/2: 0.996 / R_rim(I) all: 0.229 / Net I/σ(I): 9.3
Reflection shell	Resolution: 2.63→2.7 Å / Redundancy: 12.93 % / Mean I/σ(I) obs: 0.61 / Num. unique obs: 2292 / CC_1/2: 0.239 / R_rim(I) all: 4.831 / % possible all: 92.6

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Processing

Software

Name	Version	Classification
XDS	20200131	data reduction
XSCALE	20220220	data scaling
PHASER	2.8.3	phasing
PHENIX	1.20.1_4487	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7QIH

7qih

Resolution: 2.63→80.28 Å / SU ML: 0.501 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 40.1318
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.3262	1664	4.98 %
R_work	0.2912	31730	-
obs	0.293	33394	97.98 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 108.73 Å²

Refinement step

Cycle: LAST / Resolution: 2.63→80.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5266	0	35	4	5305

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0017	5388
X-RAY DIFFRACTION	f_angle_d	0.3579	7273
X-RAY DIFFRACTION	f_chiral_restr	0.0279	811
X-RAY DIFFRACTION	f_plane_restr	0.0028	952
X-RAY DIFFRACTION	f_dihedral_angle_d	9.5589	2032

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.731425614634
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	0.531239008869
ens_2	d_2	B	X-RAY DIFFRACTION	Torsion NCS	0.717797549239
ens_2	d_3	B	X-RAY DIFFRACTION	Torsion NCS	1.05995438212
ens_2	d_4	B	X-RAY DIFFRACTION	Torsion NCS	1.19195092547

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 (%)
2.63-2.71	0.4412	102	0.4145	2097	X-RAY DIFFRACTION	78.76
2.71-2.8	0.3797	140	0.361	2655	X-RAY DIFFRACTION	99.93
2.8-2.9	0.3568	139	0.3362	2647	X-RAY DIFFRACTION	100
2.9-3.01	0.361	142	0.3265	2685	X-RAY DIFFRACTION	100
3.01-3.15	0.3691	140	0.3111	2668	X-RAY DIFFRACTION	99.93
3.15-3.32	0.3319	141	0.3011	2676	X-RAY DIFFRACTION	99.86
3.32-3.53	0.3037	141	0.2931	2670	X-RAY DIFFRACTION	99.68
3.53-3.8	0.3239	142	0.2896	2686	X-RAY DIFFRACTION	99.65
3.8-4.18	0.3444	142	0.2799	2700	X-RAY DIFFRACTION	99.93
4.18-4.78	0.269	141	0.2605	2696	X-RAY DIFFRACTION	99.3
4.79-6.03	0.3962	144	0.3109	2729	X-RAY DIFFRACTION	99.45
6.03-80.28	0.2966	150	0.2758	2821	X-RAY DIFFRACTION	99.07

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	5.41445594697	3.7223761437	-2.81563698071	8.10733990993	0.559927660346	2.62053787865	-0.446820627928	1.58257378562	-0.61154231804	-1.2943225119	0.251558726784	-0.732546293467	-0.125507728018	0.408570383493	0.389976547793	0.267928911243	-0.167173828263	-0.0891541057296	1.00874123727	0.181659257018	0.670080548336	-12.616799681	-26.3537707948	11.094189988
2	3.94888227527	-0.903317040977	1.25136163484	3.00894128228	1.32134321725	1.32009431216	0.273806703201	0.36850675773	0.268789702677	-0.424443435606	-0.512534233875	0.462103457028	-0.34052641589	-0.0435341534567	0.18762430003	0.272546654464	-0.122165032197	-0.0267806368813	0.711706220681	0.084811327154	0.83717299817	-22.8803841777	-18.3540795576	7.89136366431
3	8.85955492038	-2.86140966077	2.01466189199	2.65991106536	-3.21917910296	8.47542562629	-0.895836547189	-0.675696083106	1.61880870321	0.693946344957	1.01371646344	0.415077027946	-0.931682847975	-0.631865070633	-0.099036989324	0.578531802979	0.128447894727	-0.0473017279599	0.806136542262	-0.0784989176458	0.95563476969	-34.6210311722	-19.6560274837	2.5150686471
4	2.84675757626	-0.0555708608452	1.20647677107	6.04346700201	-1.87175516872	3.58382117145	0.201050945935	1.59251605436	-0.666954522722	-1.11872825605	-0.460741290901	-0.249671395643	0.482552958482	0.122474018918	0.44793237082	0.350622335168	-0.017714329307	-0.114967192583	1.55202474872	-0.0991854769739	1.08798578684	-40.6635142957	-24.9828568577	-1.95512699947
5	0.823138391711	0.877735760831	1.48030644665	2.87808325621	2.35700188372	2.98385841432	0.366392788772	-2.33295921671	-0.720662456123	0.983549757553	-0.315724505454	1.30139663238	0.599903365644	0.249147113089	-0.173370887422	0.59199658925	-0.205846662895	0.0131235750267	1.07597240727	0.0647644032948	1.07845481891	-35.5141194561	-29.5607974164	10.4644574662
6	0.447374224287	-0.399497744162	0.263695847423	0.545988114509	-0.368509525144	0.253795394578	0.214462348964	0.0727380875668	-0.38838954822	0.0207209257747	0.234880679599	0.238672847907	0.197215449016	-0.0499536885146	0.565447619176	0.35054641552	0.325706637246	-0.2356424552	0.433341851603	-0.249925672892	1.80891870208	-13.3375450563	-36.4286681981	10.7792498477
7	7.31631834125	2.42496334834	-1.29365518346	3.70318451166	-3.42184179896	7.79102919037	-0.140707940722	-0.061774960051	0.93435166332	-0.336651956306	-0.705836806022	-0.438063843957	-0.0675500318734	1.24926109231	0.753947377731	0.573331673924	0.0284397287629	-0.0373120023763	0.77676907311	0.00391482366457	1.07491260365	-8.38164338432	-23.3789493149	24.3215841692
8	3.6611636184	-1.02192161508	1.46520142504	3.34193367734	1.65730733552	3.04894329741	-0.0921264373951	-0.734105683763	0.374132278532	0.582950654628	0.471576885719	-0.346491909215	0.401003207851	0.0991013697246	0.258757207233	0.0589475882365	0.0836667023648	0.0407394495124	0.872082924469	0.210009780697	0.636257244969	-12.243974551	-24.206026853	67.2375840149
9	1.98153333995	-1.66965779534	0.557953649895	2.60190982032	0.539588207428	2.87059721667	0.267531549853	0.213839079878	0.268000341788	0.149661249275	-0.257846212002	0.439732993499	0.373210569833	-0.58529820772	0.0395820655628	0.391211317142	-0.0370720270215	-0.0151696640405	1.1598965937	-0.0486237425902	1.00594414125	-20.8059428135	-30.6440797308	67.5001689238
10	5.46455521426	-2.41231924654	-2.64210137917	4.55266155103	2.30817599784	9.28187684509	-0.474570187583	0.0913225716245	0.230721696459	0.296977645592	0.673605043686	-0.608530317491	0.414779549674	1.72113287209	-0.190232912068	0.515565780573	0.110184701146	-0.0502708198117	1.11124565575	-0.0931775156644	1.1751722776	-27.9756731968	-34.3110281118	78.264898891
11	3.0763460664	0.427922301018	2.35972350528	5.17660472605	0.974730674169	3.19296181107	0.218973595767	1.11865289961	-0.779336950227	0.0334170442129	-0.355589490805	0.823603950264	0.472182811783	-1.77212815876	0.101454886642	0.43773224743	-0.0472299774981	0.0327892951045	1.2317677595	-0.00239761216272	0.933853460964	-38.8217001573	-29.8450617262	76.96313895
12	6.20070053453	-0.410454666082	4.82056483834	5.22819338725	1.32820953612	4.27411624822	0.641553222378	2.44709469958	1.21123102597	-1.52689244596	-0.867085256875	1.50958671788	-0.422479779285	-0.242425523856	-0.0516550763822	0.536162257916	0.267640698397	-0.0342032716981	1.21311741031	0.00254783682547	1.07611333403	-35.1333144847	-20.6367081494	68.4578205641
13	0.438754494295	0.745282288362	-0.346811584385	1.83923312776	-1.13074571586	0.777884954454	0.0864592355916	-0.0777871922151	-0.134301614282	0.454801863425	-0.158730387576	-0.777535132795	-0.114002336766	0.112003153181	-1.01181293355	0.894899332787	-0.044542393893	0.0784218859745	0.11903199117	-0.080202884142	1.63108010462	-12.9221505363	-14.1045609047	67.3459077072
14	5.08504469797	-0.141320656665	2.67173978216	2.32182092508	2.72528091122	4.79229983345	-0.559678213127	-0.661156287463	-0.482019616993	-0.663957226727	-0.121251958381	-0.637389261617	-0.678565362513	0.593602345687	0.643537164309	0.582564653423	-0.107565863955	0.0996907675837	1.12447412166	0.158505635764	1.19778154241	-4.68046385151	-28.507777434	61.1590806835
15	1.24950161882	-0.297271433282	-0.436246088477	9.39545151942	-6.33198799431	4.5427937232	-0.106539242311	0.748208528181	-0.288487781727	-0.382274552678	-0.66883091787	-0.0631366782495	0.195155284521	0.107634526771	0.786530220752	0.42629844791	-0.032922441655	-0.0758058417372	0.786826255628	0.037680316383	0.808245639999	-10.2459423721	-26.8426701847	49.2127295942
16	0.169945691333	0.404592752126	0.159866021397	1.41263495149	-0.0994058534383	0.672255207241	-0.215874981678	-0.0381714282911	-0.194015319357	1.38767549526	0.525473149403	0.317231339871	-0.117057354306	-0.665992415435	1.35939321669	1.04118621268	0.912598696245	0.127772248666	1.32646049713	-0.24744798813	0.990854140558	-25.0841174121	-11.5408471323	51.781742072
17	1.1461259108	-0.492037721297	-0.0805962629197	0.93683596459	0.629503838183	0.477005924272	0.243360755496	0.219352974765	-0.016353004622	-0.100302400785	0.630334320218	0.353906810896	0.101898808611	-0.398465704469	3.23714857527	1.51724578694	0.627099664076	-0.257184247165	0.672505971009	0.426107376827	0.869597802509	-19.723080446	-8.09041846468	45.625464258
18	1.99092302888	-0.975110811104	-2.01322557611	5.54746163549	0.692978994474	4.78403316652	0.487286306212	-0.0753311533114	0.247537407092	-0.381340659246	0.730621033364	-0.26939145786	-0.577101046062	0.498545650799	1.83099357795	1.96718066186	0.220707345637	-0.437409117426	0.463399261663	-0.287254996455	0.896303154966	-17.9078104426	-1.87055153893	50.9395117953
19	0.815941642561	0.291726260305	-0.53342391091	1.53099913416	0.921537411507	1.21287426273	0.339173181673	0.933930787586	-0.0919116830326	0.0459377228589	-0.234644517355	-0.160654328763	0.215703715034	0.44287502094	0.127961059001	1.90713346964	-0.229905799864	-0.845792942536	1.80226437906	0.236685698487	0.541686565027	-10.7784462406	2.09032234683	46.0168782564
20	0.165630084119	0.0917787644141	-0.339304366872	0.890747026878	0.33283896214	1.01250428187	-0.026136798869	-0.0227204975815	0.393761995361	-0.0220781999097	0.112722588053	0.13587393831	-0.435506576569	-0.108386370046	0.796042362999	2.80708124591	0.39033358881	-0.0223976198652	0.341947112066	-0.196438388212	2.83331179928	-11.2943277021	-2.50212117148	62.9893922225
21	6.86296387871	6.93508411333	4.58343298266	9.10387442305	1.78254538182	6.8999917711	0.671657424437	-0.48417424133	-2.01220091607	2.06905927966	1.07104355162	2.31262320447	-0.509717561059	-1.84092197361	-1.07059837208	1.16228062743	-0.0483586070638	0.127753995203	1.25955805868	0.393168701574	1.94513900575	-29.0835473133	-14.2208514805	59.7134364429
22	1.59310987187	-0.848612001126	-2.7979571799	1.86101298157	3.50503427656	7.80037776993	-0.26462018994	0.319053975539	0.0157658054694	-0.28696001396	-0.955156757387	0.499967341461	1.86721825194	-0.934033853723	0.594577695144	0.754460494628	0.0813811968977	-0.187158883008	1.27933895887	-0.0550428424201	1.21486832066	-29.4294223577	-17.3607675372	42.8508465852
23	5.41077766423	-1.18142603612	2.03593279541	4.66615534783	-0.82064555184	4.9129442221	0.18295975809	-0.907408501066	0.0925810383897	-0.0697006128121	-0.263595615113	0.555509290257	-0.146592447271	-1.25341515395	-0.0308538333981	0.479903588783	0.0986970338775	-0.0377554200771	1.09060058263	-0.221004358355	0.818565887573	-20.1191422534	-26.0990602231	45.0348840028
24	2.31522512813	-0.41846548097	-1.95023415774	3.49072895361	-0.0877972233729	4.29152946724	-0.505504614183	-0.379940155727	-0.0619926102236	-0.215082952774	-0.152773090916	0.563628338416	0.160160616725	-0.77564911843	0.702989038618	0.789309291685	-0.240053480349	0.106821632594	0.778357775949	-0.212274332667	0.941513927876	-24.767026613	-38.5867394087	28.3504618691
25	4.1290562715	-0.296787126919	-2.61773925722	4.23195300327	2.83779784194	8.09140998342	-0.356047856947	-0.625852960132	-0.961478778387	0.995657507588	0.173626384241	0.08468600495	1.66838084205	0.696517242319	0.12134339097	0.935479296152	-0.195159741012	0.0929407657525	0.752700571697	-0.0304080035816	0.840898851117	-19.3614891805	-53.7167164345	25.8426552113
26	0.585786447952	1.01242654847	0.116695254307	3.60253443444	-2.04365036489	2.7125475077	-0.361154255953	0.00342822207628	0.446824132142	-1.05852023526	-0.139307665952	0.12500814759	0.935893881797	-0.619903935613	-0.00466028554797	0.882847784073	-0.229861268095	0.265386606731	0.599443000802	-0.488777318659	2.13823356206	-15.2731531637	-62.9333621435	15.0643751318
27	3.14314377147	0.228928015888	2.50026355638	3.58557036275	2.94686120873	6.17823073134	-0.108720025873	-0.942362857873	0.508228721579	0.0240637356977	-0.550413917025	1.28795820208	-0.39979722293	-2.2722850255	0.496714649029	0.921139805373	-0.0158774516765	-0.00649427553131	0.753415785735	0.163631484718	1.36541372678	-24.8096580216	-37.2663631367	25.3317157166
28	2.96002069916	-0.379180736247	-2.09849802079	5.45549024403	-0.709037985974	2.5979079759	0.379282559181	0.795541318949	0.439643514377	-0.816497849615	-0.306826773156	-0.234596077857	-0.0595816677293	-0.462487113694	-0.397784285395	0.399991046547	-0.115115361513	0.00498097184107	1.05676793685	-0.226659187517	0.803747786173	-20.3581743513	-23.7676453179	32.9779063377

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 10 through 30 )	A	A	10 - 30	1 - 21
2	2	chain 'A' and (resid 31 through 81 )	A	A	31 - 81	22 - 72
3	3	chain 'A' and (resid 82 through 101 )	A	A	82 - 101	73 - 92
4	4	chain 'A' and (resid 102 through 121 )	A	A	102 - 121	93 - 112
5	5	chain 'B' and (resid 48 through 60 )	B	B	48 - 60	1 - 13
6	6	chain 'B' and (resid 61 through 74 )	B	B	61 - 74	14 - 24
7	7	chain 'B' and (resid 75 through 119 )	B	B	75 - 119	25 - 69
8	8	chain 'C' and (resid 10 through 30 )	C	D	10 - 30	1 - 21
9	9	chain 'C' and (resid 31 through 67 )	C	D	31 - 67	22 - 58
10	10	chain 'C' and (resid 68 through 85 )	C	D	68 - 85	59 - 76
11	11	chain 'C' and (resid 86 through 119 )	C	D	86 - 119	77 - 110
12	12	chain 'D' and (resid 48 through 60 )	D	E	48 - 60	1 - 13
13	13	chain 'D' and (resid 61 through 74 )	D	E	61 - 74	14 - 24
14	14	chain 'D' and (resid 75 through 91 )	D	E	75 - 91	25 - 41
15	15	chain 'D' and (resid 92 through 119 )	D	E	92 - 119	42 - 69
16	16	chain 'E' and (resid 11 through 33 )	E	G	11 - 33	1 - 23
17	17	chain 'E' and (resid 34 through 47 )	E	G	34 - 47	24 - 37
18	18	chain 'E' and (resid 48 through 65 )	E	G	48 - 65	38 - 53
19	19	chain 'E' and (resid 66 through 75 )	E	G	66 - 75	54 - 63
20	20	chain 'F' and (resid 51 through 60 )	F	H	51 - 60	1 - 10
21	21	chain 'F' and (resid 61 through 74 )	F	H	61 - 74	11 - 18
22	22	chain 'F' and (resid 75 through 91 )	F	H	75 - 91	19 - 35
23	23	chain 'F' and (resid 92 through 119 )	F	H	92 - 119	36 - 63
24	24	chain 'G' and (resid 12 through 47 )	G	I	12 - 47	1 - 36
25	25	chain 'G' and (resid 48 through 101 )	G	I	48 - 101	37 - 90
26	26	chain 'G' and (resid 102 through 118 )	G	I	102 - 118	91 - 107
27	27	chain 'H' and (resid 49 through 91 )	H	J	49 - 91	1 - 36
28	28	chain 'H' and (resid 92 through 119 )	H	J	92 - 119	37 - 64

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