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- PDB-6twm: Product bound structure of the Ectoine utilization protein EutE (... -

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Open data

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Basic information

Entry

Database: PDB / ID: 6twm

Title

Product bound structure of the Ectoine utilization protein EutE (DoeB) from Ruegeria pomeroyi

Components

N-acetyl-L-2,4-diaminobutyric acid deacetylase

Keywords

HYDROLASE / ectoine degradation / zinc-dependent /

deacetylase

Function / homology

Function and homology information

hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides / hydrolase activity, acting on ester bonds /

metal ion binding
Similarity search - Function

Biological species

Ruegeria pomeroyi (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Mais, C.-N. / Altegoer, F. / Bange, G.

Citation

Journal: J.Biol.Chem. / Year: 2020
Title: Degradation of the microbial stress protectants and chemical chaperones ectoine and hydroxyectoine by a bacterial hydrolase-deacetylase complex.
Authors: Mais, C.N. / Hermann, L. / Altegoer, F. / Seubert, A. / Richter, A.A. / Wernersbach, I. / Czech, L. / Bremer, E. / Bange, G.

History

Deposition	Jan 13, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 20, 2020	Provider: repository / Type: Initial release
Revision 1.1	May 27, 2020	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed ..._citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Jul 15, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3	Jan 24, 2024	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.ptnr1_symmetry / _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.ptnr2_symmetry / _struct_conn_type.id

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	6twm.cif.gz	1.7 MB	Display	PDBx/mmCIF format
PDB format	pdb6twm.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	6twm.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/tw/6twm ftp://data.pdbj.org/pub/pdb/validation_reports/tw/6twm	HTTPS FTP

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Related structure data

Related structure data	6twjC 6twkC 6twlSC 6yo9C S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3na6-d 3k9m-1 2o0u-d 1tmc-d 4w4v-d 2f94-d 4g6n-d 4zsg-d 4nfk-d 6oah-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) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

6twjC

6twkC

6twlSC

6yo9C

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

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Assembly

Deposited unit

A: N-acetyl-L-2,4-diaminobutyric acid deacetylase

B: N-acetyl-L-2,4-diaminobutyric acid deacetylase

C: N-acetyl-L-2,4-diaminobutyric acid deacetylase

D: N-acetyl-L-2,4-diaminobutyric acid deacetylase

E: N-acetyl-L-2,4-diaminobutyric acid deacetylase

F: N-acetyl-L-2,4-diaminobutyric acid deacetylase

G: N-acetyl-L-2,4-diaminobutyric acid deacetylase

H: N-acetyl-L-2,4-diaminobutyric acid deacetylase

I: N-acetyl-L-2,4-diaminobutyric acid deacetylase

J: N-acetyl-L-2,4-diaminobutyric acid deacetylase

K: N-acetyl-L-2,4-diaminobutyric acid deacetylase

L: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

A: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

defined by author
Evidence: gel filtration
36.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

C: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

D: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

E: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

F: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

G: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

H: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

I: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

J: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

K: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

L: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

A: N-acetyl-L-2,4-diaminobutyric acid deacetylase

D: N-acetyl-L-2,4-diaminobutyric acid deacetylase

F: N-acetyl-L-2,4-diaminobutyric acid deacetylase

G: N-acetyl-L-2,4-diaminobutyric acid deacetylase

J: N-acetyl-L-2,4-diaminobutyric acid deacetylase

K: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

C: N-acetyl-L-2,4-diaminobutyric acid deacetylase

L: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

B: N-acetyl-L-2,4-diaminobutyric acid deacetylase

H: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

E: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

I: N-acetyl-L-2,4-diaminobutyric acid deacetylase

hetero molecules

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

Unit cell

Length a, b, c (Å)	76.667, 145.949, 164.116
Angle α, β, γ (deg.)	90.000, 92.301, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

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Components

#1: Protein	N-acetyl-L-2,4-diaminobutyric acid deacetylase Mass: 36046.902 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ruegeria pomeroyi (strain ATCC 700808 / DSM 15171 / DSS-3) (bacteria) Gene: doeB, SPO1139 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q5LUB5
#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-DAB / 2,4-DIAMINOBUTYRIC ACID Type: L-peptide linking / Mass: 118.134 Da / Num. of mol.: 7 / Source method: isolated from a natural source / Formula: C₄H₁₀N₂O₂ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₃O₂
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1447 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.19 Å³/Da / Density % sol: 43.9 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.1 M Bicine pH 9.0, 20% (wt/vol) PEG 6000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.9184 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Mar 16, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 2.5→46.64 Å / Num. obs: 122999 / % possible obs: 98.59 % / Redundancy: 3.9 % / B_iso Wilson estimate: 40.03 Å² / CC_1/2: 0.984 / R_merge(I) obs: 0.213 / Net I/σ(I): 5.69
Reflection shell	Resolution: 2.5→2.59 Å / R_merge(I) obs: 1.275 / Mean I/σ(I) obs: 0.97 / Num. unique obs: 12342 / CC_1/2: 0.421

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
Coot		model building
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6TWL

6twl

Resolution: 2.5→46.64 Å / SU ML: 0.4195 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 29.6699

	R_factor	Num. reflection	% reflection
R_free	0.2623	1568	1.28 %
R_work	0.2086	-	-
obs	0.2093	122917	98.7 %

Solvent computation

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

Displacement parameters

B_iso mean: 49.99 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→46.64 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29340	0	78	1447	30865

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0035	30033
X-RAY DIFFRACTION	f_angle_d	0.7475	40787
X-RAY DIFFRACTION	f_chiral_restr	0.0466	4614
X-RAY DIFFRACTION	f_plane_restr	0.0043	5395
X-RAY DIFFRACTION	f_dihedral_angle_d	7.4449	4185

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 (%)
2.5-2.58	0.373	143	0.3172	11116	X-RAY DIFFRACTION	99.67
2.58-2.67	0.3418	143	0.3006	11038	X-RAY DIFFRACTION	99.38
2.67-2.78	0.3507	143	0.2855	11059	X-RAY DIFFRACTION	99.28
2.78-2.91	0.343	142	0.2758	11005	X-RAY DIFFRACTION	99.13
2.91-3.06	0.347	143	0.2674	11078	X-RAY DIFFRACTION	98.76
3.06-3.25	0.3453	138	0.2564	10659	X-RAY DIFFRACTION	95.89
3.25-3.5	0.2655	142	0.2145	11036	X-RAY DIFFRACTION	98.51
3.5-3.85	0.2598	144	0.1914	11132	X-RAY DIFFRACTION	99.82
3.85-4.41	0.1829	144	0.1599	11121	X-RAY DIFFRACTION	99.45
4.41-5.56	0.2377	143	0.1544	11116	X-RAY DIFFRACTION	99.06
5.56-46.64	0.1959	143	0.1751	10989	X-RAY DIFFRACTION	96.83

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	1.17822660251	-0.539610327213	-0.276354816238	1.34231341919	0.352535980786	1.48359544511	-0.0889578363716	-0.143465472864	0.0139869836353	0.00614393938511	0.0805363277546	-0.0591038697242	-0.00686456594572	0.0519690176715	0.0268474683513	0.245636537518	0.0102423914806	-0.0250006525058	0.28703256406	0.0326796264564	0.34099901037	21.0795017072	34.0728255811	73.8122392766
2	4.26146922186	0.164434052504	3.57903610393	3.87530112412	1.24163168243	6.57245314335	0.355912186156	0.179971203051	0.0493178255143	-0.638992820511	-0.290913950447	-0.687159920013	-0.231699212633	0.254345094329	-0.198849394401	0.398050673093	0.00914780721239	0.145325242678	0.288361808665	-0.00957207175497	0.315633637856	27.1698960267	33.2989460727	64.7112771981
3	2.54676071982	-1.69977468489	1.51745852199	2.64849862146	-2.52317877531	4.26218770263	0.225606055665	0.513145821187	-0.0381585948237	-0.56713147202	-0.271959153924	-0.197593007561	0.50006071112	0.166975517409	0.140662912321	0.35699989468	0.0997337493952	0.00540785173743	0.378384804016	-0.0326003255361	0.363389848657	19.3238420933	31.7771471091	49.4824146615
4	3.01802206829	-0.242966943764	0.878656540216	7.85559783551	4.07056400287	3.23710348275	-0.02866257095	0.464140090742	-0.11831815281	-0.62642035246	0.184445464989	0.264005962076	-0.0850267485522	0.156347832952	-0.113157213258	0.292403580842	-0.0745275506075	-0.0378347796456	0.362677302501	0.0403582982475	0.265428418495	17.1054968464	114.915623009	-4.33039017456
5	1.98172622111	0.668650246293	0.531126362091	2.96818253042	0.156309221474	1.86772789204	0.0585658409026	0.0592706927778	0.0475068626482	0.249390626597	-0.0330241926971	0.449115404896	0.245351403031	-0.269324834079	-0.0515003113061	0.294875663182	-0.0384761374039	0.00693447629777	0.289430749544	-0.0451546521443	0.40033501142	13.2916200232	105.977917579	10.4752971466
6	6.95407013856	0.409807205093	2.49946980023	4.79175485983	-0.559680706316	2.75263037267	-0.0632693084568	-0.378192177471	0.0420759425498	0.600739103331	-0.0443921650595	0.568951223577	-0.135941537637	-0.270531732318	0.0713086782044	0.330757616996	-0.0422760492131	0.0543193861384	0.315815193906	-0.0264316431199	0.351544684059	12.339452999	101.184558065	15.8877904428
7	1.55077084043	0.22376449023	1.09230965154	1.66536512313	1.85469556736	3.74887009183	-0.0179122722483	-0.404908554216	0.114964529154	0.598392869749	-0.294966074343	0.344623789196	0.551186833222	-0.340007457689	0.347404799078	0.546819279195	-0.107981406139	0.0865534479228	0.387865029413	-0.0525618872076	0.361983156337	18.1076356263	105.609297502	34.8938111907
8	1.42975307786	0.239742515201	0.724401805384	2.99498972025	0.751261049895	2.62238739126	-0.199114149148	0.22856362568	0.252289895229	-0.255724847046	0.176237159065	-0.254088385248	-0.447802158834	0.361572919366	-0.00735473117755	0.355173564568	-0.08865559975	-0.0346415311998	0.350378747123	0.0330696193688	0.351636395745	46.7213147296	13.1688057063	17.6222494532
9	5.33718502792	1.4588137994	-0.129245747935	2.0540948578	-0.24619822719	1.6512977286	-0.0679892516551	-0.0093907412715	-0.436358993779	-0.0396783942164	0.047443258654	-0.287854647006	0.0590478215385	0.123015797993	0.0143124083289	0.241604067272	0.0381652453	-0.0255930564856	0.253250896498	-0.0313875530878	0.314815119874	47.5516018957	2.54926026135	24.2281677453
10	3.86302940709	2.12446957322	1.62625040072	1.71592119212	0.205779685177	1.86157271101	0.05228682536	-0.0433585746305	-0.276013830256	-0.0490605958386	-0.0535395562626	0.0250615805727	-0.0136590319519	0.203083663775	0.124298950571	0.449751291347	-0.0307879224044	-0.0280951936054	0.453206573635	-0.115288298024	0.338912725437	48.7506885125	12.1834347769	41.8695886056
11	7.96336594115	-1.26772759049	-3.79327240404	1.85707543388	1.49508453836	3.03486916422	-0.129510737664	-0.672113129469	-0.129230436817	0.361504707542	0.189905029041	-0.266760744286	0.228780679564	0.622789454675	-0.0874911720936	0.325424700603	0.0363782668886	-0.0261121784858	0.436743924178	-0.0121667320669	0.317259303116	46.6637005935	8.4475306285	37.1982055141
12	3.05875450247	2.69838490532	-0.496031381809	4.14079246396	-0.401250630711	2.24522291065	0.214878315212	-0.587439840699	0.0111322234165	0.798482491555	-0.28004465028	-0.184213011201	-0.0901764358266	0.0139040296754	0.0716031584074	0.38386237446	0.0656077980355	-0.0209235261413	0.441977770527	-0.054407806603	0.296230449601	33.6852381244	3.99751006561	44.6182785216
13	0.757947715711	0.282315248866	0.959796367143	9.03128502147	-2.14762662977	1.98965689996	0.00933590205597	-0.573627553486	0.0574959327731	-0.154455202392	-0.0372779083827	0.614196208951	-0.0342632574668	-0.252916579033	0.191536098601	0.262053478794	0.0548777541392	0.0224188064762	0.562949317481	0.0616246683919	0.318023446138	-16.1776518034	78.6205544051	69.7268439104
14	2.61753439969	-1.46017602454	-0.554512576886	3.22516048456	-0.245973260753	1.94482388624	0.108352721285	-0.0145608783726	-0.167135922056	-0.541484181008	-0.117297761378	0.194961690742	0.0761183311809	-0.175743099215	0.0150928742167	0.318466307485	-0.00607830871039	-0.0477686334755	0.254982520554	0.00313095934938	0.287157917509	-10.2739643854	82.2651809651	52.2282175187
15	2.72568991965	-1.79317158398	-0.692521123716	2.07560624288	1.29779465717	1.71802860852	0.181209728371	0.285532615546	-0.192254445726	-0.393649996785	-0.0937969024339	0.111740729681	-0.198319487769	0.00190919852895	-0.114945709786	0.335853710949	-0.044432872179	0.00966691355859	0.291418297576	0.0118591042776	0.321021936948	4.6323544886	78.6194456873	38.1377110877
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34	3.17956734866	-0.963194652212	1.02116725434	5.3719827602	0.3681095248	3.41101994936	-0.0615372111717	0.224096860668	0.119536541048	0.0178585051564	-0.234570974097	0.895695937664	0.665452679352	-0.392297772728	0.224000040733	0.502170043256	-0.0550553226232	-0.0427754829149	0.464731392352	-0.0889842859444	0.518370329998	-12.8485996573	33.9211275047	42.6514288717
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42	4.52734799041	0.27493970858	3.47588251066	1.7560150134	1.18191853483	5.80987432031	-0.103403880637	-0.15305736822	0.764395668035	-0.393218139135	-0.142700668827	0.344148620058	-0.737687949724	-1.06868244324	0.343436275425	0.445890678164	0.17117408882	0.0316535428849	0.656219537047	-0.0467059153942	0.552843431618	19.1570499951	59.9588491595	2.13269264715
43	2.89760625268	0.99111212161	-0.332999685266	2.55577737553	-0.181058383299	0.715873809969	-0.0793699256036	-0.187496655084	0.30130613661	0.2783022666	0.0228816154776	0.352219115545	0.0113156190508	-0.17038428686	0.00417717002438	0.381699166362	0.0837804384482	0.0140395048674	0.3754470321	-0.00632002283391	0.315859662641	30.9915156055	71.112766308	9.1433709823
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52	3.78749349057	-1.64778247368	4.81455121645	3.06044264813	-2.66426969839	6.18227062078	0.129469686116	0.154445257433	-0.395085085351	0.230129262163	-0.010231636055	-0.291219397857	-0.347167610877	0.52206832587	-0.132068505306	0.335209698751	-0.0332809688619	-0.0189422456375	0.329883329283	-0.0692393018391	0.485318552203	32.1706950326	74.4572034507	55.2455880872
53	5.80240223858	3.65652441097	-1.49648910181	3.37274732735	1.16272142414	4.38261300341	-0.380838846109	1.14516138514	-0.518088822741	-0.223592834634	0.32053297491	-0.0572233353641	-0.429376389275	-0.0865566297743	0.0489977657317	0.283657143551	-0.000269810859869	0.117624222663	0.432924741441	0.0186083675714	0.311636812575	29.9652469843	77.6423216214	38.538769526
54	4.43606291692	-0.454575654241	-2.91446212261	1.42181888932	0.154438600361	1.85197550074	0.214527586984	-0.142493227377	0.923791874741	0.0835139826422	0.160845444659	-0.358706410909	-0.171929410437	0.12200423699	-0.358062343911	0.283316449247	-0.0364692333071	-0.0231771409349	0.460032644309	-0.0308732000176	0.519354227491	24.1176944115	87.6609276854	53.5656732713
55	9.05846345783	4.38690708859	-2.30274241543	4.53255082416	-1.37409291178	2.70892641578	0.13141140148	-1.3659139076	0.994828854402	-0.0504909993904	-0.0291361603951	0.161242862364	-0.394955932323	0.367833423548	-0.226659259724	0.372642414041	0.067698565183	-0.0415998141831	0.586527611964	-0.23882164794	0.54068993535	8.48865285749	91.2514961516	65.9856758474
56	3.58589841733	2.56812519427	-3.49329559934	2.41824381132	-2.91321654226	4.34221187699	-0.039727894391	-0.760568732194	-0.276888620138	0.267846766835	-0.364319714531	-0.815490551309	-0.0238416618708	0.610652326495	0.426845890418	0.340835409899	0.00882545496497	0.0132930303025	0.318050525494	-0.0678532517555	0.606746347629	17.1790815405	85.0384993647	59.4927218134
57	1.82848031161	-0.743054454841	-0.506560646019	3.21081061019	0.0353846943932	1.56601304007	0.0648649227553	-0.350120601281	0.0656139317154	0.39060697732	-0.288614404569	0.70712685213	0.350483843508	-0.425080738033	0.250475526197	0.440422894009	-0.138686034601	0.122422750381	0.609666654652	-0.101698908831	0.460288356094	7.38538034652	-16.1545420906	40.3122646646
58	4.30681889285	3.63865424354	4.0941103756	5.50917712983	2.32295748461	4.88223554203	0.0184065895308	0.431039600878	-0.649909051881	-0.552567559111	-0.270971165628	0.426602314738	-0.200797611269	-0.71443624145	0.14070451468	0.413099870057	0.117182852993	-0.0358199303271	0.674776156612	-0.16003797095	0.503239894432	12.194844071	-12.2375111926	26.3638110211
59	2.53034642592	-0.433153308958	-0.864798502442	1.21150670675	0.93936960882	0.92875200148	0.0565690866241	-0.162258048718	0.088545862196	-0.336909236241	-0.655314144747	0.775431951072	-0.223180017726	-0.816250177642	0.499863349855	0.428855540742	0.0785569667103	-0.0727137114049	0.692716097756	-0.265479304211	0.682339233798	3.50021474404	-0.363796035624	32.9900726316
60	3.27414393475	0.808892347857	-0.940879223906	1.73871409963	-0.467735523462	1.38043380266	-0.0407321790001	0.0697137250947	0.638425246587	0.029962138907	0.00364933373015	0.617080161086	-0.347515589775	-0.463678205047	-0.036854970745	0.38891868546	0.0828335298779	-0.0860183100002	0.473975986658	-0.118077258486	0.602343239267	14.3029314491	10.1542068757	30.7166638881

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 185 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 186 through 217 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 218 through 328 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 3 through 34 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 35 through 185 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 186 through 234 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 235 through 328 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 3 through 87 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 88 through 149 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 150 through 177 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 178 through 217 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 218 through 328 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 1 through 34 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 35 through 217 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 218 through 328 )
16	X-RAY DIFFRACTION	16	chain 'E' and (resid 2 through 34 )
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 35 through 142 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 143 through 185 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 186 through 217 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 218 through 234 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 235 through 281 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 282 through 305 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 306 through 328 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 3 through 34 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 35 through 87 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 88 through 120 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 121 through 217 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 218 through 281 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 282 through 329 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 2 through 34 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 35 through 108 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 109 through 131 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 132 through 164 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 165 through 217 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 218 through 328 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 2 through 131 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 132 through 185 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 186 through 234 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 235 through 328 )
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 3 through 34 )
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 35 through 185 )
42	X-RAY DIFFRACTION	42	chain 'I' and (resid 186 through 217 )
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 218 through 328 )
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 2 through 165 )
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 166 through 217 )
46	X-RAY DIFFRACTION	46	chain 'J' and (resid 218 through 328 )
47	X-RAY DIFFRACTION	47	chain 'K' and (resid 2 through 34 )
48	X-RAY DIFFRACTION	48	chain 'K' and (resid 35 through 87 )
49	X-RAY DIFFRACTION	49	chain 'K' and (resid 88 through 120 )
50	X-RAY DIFFRACTION	50	chain 'K' and (resid 121 through 163 )
51	X-RAY DIFFRACTION	51	chain 'K' and (resid 164 through 185 )
52	X-RAY DIFFRACTION	52	chain 'K' and (resid 186 through 217 )
53	X-RAY DIFFRACTION	53	chain 'K' and (resid 218 through 234 )
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 235 through 281 )
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 282 through 305 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 306 through 328 )
57	X-RAY DIFFRACTION	57	chain 'L' and (resid 2 through 87 )
58	X-RAY DIFFRACTION	58	chain 'L' and (resid 88 through 120 )
59	X-RAY DIFFRACTION	59	chain 'L' and (resid 121 through 193 )
60	X-RAY DIFFRACTION	60	chain 'L' and (resid 194 through 328 )

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