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

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:

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

Domain/homology:

N-alpha-acetyl diaminobutyrate deacetylase DoeB / N-alpha-acetyl diaminobutyric acid deacetylase-like / : / AstE/AspA barrel-sandwich hybrid domain / : / Succinylglutamate desuccinylase/Aspartoacylase catalytic domain / Zn peptidases / Aminopeptidase / 3-Layer(aba) Sandwich / Alpha Beta

Component:

ACETATE ION / 2,4-DIAMINOBUTYRIC ACID / N-acetyl-L-2,4-diaminobutyric acid deacetylase

• 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.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.page_last / _citation_author.identifier_ORCID
Revision 1.3	Jan 24, 2024	Group: Data collection / Database references / Derived calculations / Refinement description Category: 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 / _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
Revision 2.0	Oct 1, 2025	Group: Advisory / Atomic model / Data collection / Derived calculations / Structure summary Category: atom_site / pdbx_entry_details / pdbx_modification_feature / pdbx_nonpoly_scheme / pdbx_validate_symm_contact / struct_conn Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _pdbx_entry_details.has_protein_modification / _pdbx_nonpoly_scheme.auth_seq_num

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

Summary:

• 434 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	434,221	32
Polymers	432,563	12
Non-polymers	1,658	20
Water	26,068	1447

1

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

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,230	3
Polymers	36,047	1
Non-polymers	184	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,230	3
Polymers	36,047	1
Non-polymers	184	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,171	3
Polymers	36,047	1
Non-polymers	124	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,230	3
Polymers	36,047	1
Non-polymers	184	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

5

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,230	3
Polymers	36,047	1
Non-polymers	184	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

6

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,165	2
Polymers	36,047	1
Non-polymers	118	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

7

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,171	3
Polymers	36,047	1
Non-polymers	124	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

8

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,171	3
Polymers	36,047	1
Non-polymers	124	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

9

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

hetero molecules

Summary:

• defined by author
• 36.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,112	2
Polymers	36,047	1
Non-polymers	65	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

10

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,230	3
Polymers	36,047	1
Non-polymers	184	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

11

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

hetero molecules

Summary:

• defined by author
• 36.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,165	2
Polymers	36,047	1
Non-polymers	118	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

12

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

hetero molecules

Summary:

• defined by author
• 36.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,112	2
Polymers	36,047	1
Non-polymers	65	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

13

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

Summary:

• defined by software
• 217 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	217,193	16
Polymers	216,281	6
Non-polymers	911	10
Water	108	6

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	21280 Å2
ΔGint	-117 kcal/mol
Surface area	64950 Å2
Method	PISA

14

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

Summary:

• defined by software
• 217 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	217,028	16
Polymers	216,281	6
Non-polymers	747	10
Water	108	6

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	1_545	x,y-1,z	1
crystal symmetry operation	2_545	-x,y-1/2,-z	1
crystal symmetry operation	2_645	-x+1,y-1/2,-z	1

Calculated values:

Buried area	21790 Å2
ΔGint	-268 kcal/mol
Surface area	64780 Å2
Method	PISA

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

Components

#1: Protein

A B C D E F G H I J K L
N-acetyl-L-2,4-diaminobutyric acid deacetylase

Details:

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

A-401 B-401 C-401 D-401 E-401 G-401 H-401 I-401 J-401 L-401
ChemComp-ZN / ZINC ION

Details:

Mass: 65.409 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Zn

#3: Chemical

A-402 B-402 D-402 E-402 F-401 J-402 K-401
ChemComp-DAB / 2,4-DIAMINOBUTYRIC ACID

Details:

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

C-402 G-402 H-402 ChemComp-ACT / ACETATE ION

Details:

Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₃O₂

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 1447 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y
• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.19 ų/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

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 Ų / 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

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

	Rfactor	Num. reflection	% reflection
Rfree	0.2623	1568	1.28 %
Rwork	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 Ų

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)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	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
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16	1.83847705619	-0.671447336678	-0.0705375766399	5.85211079101	3.0972487056	5.53782695929	0.149901356582	-0.0214377502967	0.179173613229	-0.0730045272275	0.0960900189903	-0.577667475504	-0.221044412244	0.868010036008	-0.260495011928	0.325631278283	-0.111397136104	-0.0145847151503	0.444619550441	0.0318168977238	0.42825151262	-12.1191243918	80.7508439706	-9.43650788719
17	2.79296598488	-0.103683985753	-0.679800884451	1.3106684574	-0.252115835846	3.06030356857	-0.0164897403003	0.0911389148267	0.263208088818	-0.0115000067819	-0.024352087318	-0.139015170797	-0.224358306282	0.348296741564	0.0418876059085	0.30852942145	0.0136214148147	-0.0629226695342	0.350251286409	-0.0257692831759	0.358670792462	-15.0729780992	74.7617707624	1.17356481195
18	2.10337407353	1.40731134863	0.894110622286	2.04378740785	-0.856821399515	2.71588907571	0.142712286981	-0.0731873756157	-0.120811951768	0.457781188331	-0.182649666787	-0.0444329496789	0.00142218397785	0.426545617861	0.0322416436422	0.389669009855	0.102279643782	-0.0165192067569	0.434798992984	-0.0613004060326	0.250481686855	-16.2069597042	65.2302565523	16.9340304664
19	9.38524199027	-1.39485594285	-0.131207820028	1.49925193892	-0.0929949513358	3.0896666631	-0.217581127749	0.68470850017	0.39489613068	0.19911269191	0.187163353516	-0.205983072984	0.436818213574	0.477104584564	0.13787264731	0.379116418837	0.0283381518047	-0.0729937510251	0.445623086286	-0.0729966685813	0.304490565566	-13.628902064	64.9833760186	9.58234826177
20	8.00544891147	2.83599643381	4.24608628991	4.26176353559	-0.820829026482	6.67338051128	0.125883943712	-0.725515314825	0.704723805791	0.382704781968	-0.527349023877	0.561617075048	-0.397888537111	-0.288442547872	0.233567337293	0.444038920238	0.0464613747133	0.00608636605735	0.337651755588	-0.138074176471	0.336247606303	-22.692953658	77.4737673231	17.0205228416
21	1.17771831943	1.52429120803	0.69512297937	3.3761843016	0.407156186073	1.0962393397	0.0899655570033	-0.108234179355	0.0754002982191	0.567734584824	0.0517996641039	-0.0330179976495	0.138399690474	0.110579177289	-0.153211252618	0.401486227612	0.0558569769527	0.0103008099657	0.368188723682	-0.0196021362282	0.305862699746	-24.6472066148	58.5399900464	18.3794674541
22	9.81568753873	3.42157256909	7.94189797372	2.78513084072	3.43817299373	9.50105345017	0.664082709103	-0.0297693861801	-1.12405110441	0.403744284697	-0.0560598127261	-0.372744424958	0.715289103427	-0.18167943961	-0.66492016378	0.447253457153	0.0463882610028	-0.00500967631819	0.235870287946	0.0078772499216	0.398992787159	-34.8820275156	42.5520555835	11.3949650802
23	4.23712685246	1.6580044381	3.3311803239	2.78017633737	0.675452636577	6.23793629185	-0.336527949563	-0.129627347353	0.322726543051	0.411041782528	0.213184860027	0.198738808604	0.131084685096	0.0371128427024	0.267939850745	0.367718836471	0.102505133449	0.0214825005844	0.376994897077	0.0362192755372	0.151857319826	-28.1383979398	53.0379169177	11.4866838852
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25	4.12868635256	2.14115086257	0.411927009191	2.04145535921	-0.720122533838	2.23981463747	0.0729726421351	0.0462253155424	0.472656743641	0.250878345951	-0.230319921579	-0.0785311423097	-0.434884385584	0.314608245908	0.11843375614	0.402158450946	0.0305552455553	-0.0824998849596	0.287255236348	-0.0214903383568	0.444444289131	15.4964179054	79.3407481846	90.0957862575
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28	1.33277564389	1.63937233222	0.699356009651	2.77353873063	-0.0550777855803	0.530626900616	0.287799596629	-0.327850748464	0.089513578635	0.598893186004	-0.310621802827	0.0849551314139	0.0139265847111	-0.0540322618047	0.00172580853385	0.472151941289	0.0633164622381	0.0604434822202	0.401061437801	-0.0253398098589	0.272067314133	7.71428656987	60.9811612747	100.575351087
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30	2.46190111136	0.704726470902	-0.704122560311	4.6741654797	3.05294950651	4.12613499414	0.225813822528	0.514248149821	0.149630182136	-0.648364117032	-0.503775408083	0.423284699651	-0.215913101058	-0.13576392365	0.41313810389	0.445027843549	0.131469870516	-0.0731777974843	0.430193224685	0.0287218177186	0.34615248087	-4.6947582024	59.4373562569	35.490417228
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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
35	0.668975616156	-0.275495742529	0.849357026029	1.37627213471	-1.57289706563	5.66508295915	0.158254648334	0.0919591627427	-0.367848601526	-0.267853661846	-0.122393997311	0.246279434651	0.61391312922	-0.243977007908	-0.0536217471458	0.342140296675	0.0259650233165	-0.0485289285697	0.404617714946	-0.071879975812	0.522829679264	-3.68590566969	27.5215814568	55.5064454203
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38	6.32776865536	0.537414866977	1.69549354583	4.6241447628	-1.21778986988	1.99133676492	0.204449076708	-0.207572989114	-0.169412138324	0.3530445501	-0.0758487528905	-0.894758290073	0.436956181862	0.174093362761	-0.122074262538	0.577454950565	0.0969916199505	-0.128215785114	0.297466448169	-0.128433275308	0.506760143417	46.5535432209	107.213604804	37.4261317722
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47	1.03122774541	2.04609871828	-1.30497091298	4.07029733129	-2.77886935454	4.74728963863	-0.160517592613	0.0771830779441	-0.361616403502	-0.141463310339	-0.191164402851	-0.463361080972	0.523653427091	0.507899042794	0.213743384338	0.383802342634	0.152209559466	0.030985674895	0.428443790502	0.00726648456548	0.549769064365	30.316890155	50.756970242	48.5211792101
48	3.28466687047	-1.49557938419	1.36661834865	2.89858429591	0.0230012579465	2.14109110593	0.253959875454	0.392524504862	-0.370802570727	-0.312454789987	0.0770434967608	-0.258159739793	0.0730878045418	0.365703187331	-0.246646717365	0.263200159721	0.00911124103567	0.0935227783896	0.423080339081	-0.0597408062724	0.484394146866	31.2985158582	64.708955215	41.3367528462
49	6.94293071887	0.0842466406191	1.91187644104	3.3859776079	0.424365477805	3.23952197319	0.153643719867	-0.559957415073	-0.860141480784	0.34887151658	0.122474778044	0.0168516579043	0.0742834604369	-0.242449165717	-0.411731486361	0.316224764	-0.0206170818924	0.052152942709	0.463479037185	0.145015562305	0.521907751989	24.5145918447	62.0299039669	57.7239871884
50	1.0349442355	0.152889914861	-0.8375218978	2.8475472546	0.461026752015	0.978448259371	-0.0624858048682	-0.362404557521	-0.179147274739	0.170987806753	0.155628537495	-0.259766869498	-0.00412460285183	0.400207244818	-0.0456751527367	0.270450563738	-0.0381607580172	-0.00165289334536	0.452349831837	0.000214878159168	0.369708870599	32.3695338464	70.0676802589	53.8135107215
51	4.42369590615	0.179845639772	2.05024737779	0.586863262473	1.44111718513	4.08504689467	0.450232137352	-0.166459279888	0.217830439658	0.0534545130578	0.312559298724	-0.555955327318	-0.815533649052	0.774753580924	-0.309451669834	0.295468513587	-0.134320369825	0.00689761898383	0.496869300806	-0.0828488512657	0.704887815675	36.9461164845	83.3428841835	49.4115976769
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 )