PDB-9ewf: Cholera toxin B subunit in complex with fluorinated GM1

Basic information

• Entry: Database: PDB / ID: 9ewf
• Title: Cholera toxin B subunit in complex with fluorinated GM1
• Components: Cholera enterotoxin subunit B
• Keywords: TOXIN / Cholera / GM1 / fluorinated / complex

Function / homology

Function:

host cell surface binding / galactose binding / positive regulation of tyrosine phosphorylation of STAT protein / catalytic complex / toxin activity / periplasmic space / host cell plasma membrane / extracellular region / membrane

Domain/homology:

Heat-labile enterotoxin, B chain / Heat-labile enterotoxin beta chain / Enterotoxin

Component:

: / : / Cholera enterotoxin subunit B

• Biological species: Vibrio cholerae (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
• Authors: Fan, J. / Koehnke, J.

Funding support

European Union, 1items

Organization	Grant number	Country
European Research Council (ERC)	101002326	European Union

Citation

Journal: Acs Cent.Sci. / Year: 2024
Title: Probing the Origin of Affinity in the GM1-Cholera Toxin Complex through Site-Selective Editing with Fluorine.
Authors: Jordan, C. / Hayashi, T. / Lobbert, A. / Fan, J. / Teschers, C.S. / Siebold, K. / Aufiero, M. / Pape, F. / Campbell, E. / Axer, A. / Bussmann, K. / Bergander, K. / Kohnke, J. / Gossert, A.D. / Gilmour, R.

#1: Journal: Acta Crystallogr D Struct Biol / Year: 2019
Title: Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix.
Authors: Dorothee Liebschner / Pavel V Afonine / Matthew L Baker / Gábor Bunkóczi / Vincent B Chen / Tristan I Croll / Bradley Hintze / Li Wei Hung / Swati Jain / Airlie J McCoy / Nigel W Moriarty / Robert D Oeffner / Billy K Poon / Michael G Prisant / Randy J Read / Jane S Richardson / David C Richardson / Massimo D Sammito / Oleg V Sobolev / Duncan H Stockwell / Thomas C Terwilliger / Alexandre G Urzhumtsev / Lizbeth L Videau / Christopher J Williams / Paul D Adams /
Abstract: Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological processes and to develop new therapeutics against diseases. The overall structure-solution workflow is similar for these techniques, but nuances exist because the properties of the reduced experimental data are different. Software tools for structure determination should therefore be tailored for each method. Phenix is a comprehensive software package for macromolecular structure determination that handles data from any of these techniques. Tasks performed with Phenix include data-quality assessment, map improvement, model building, the validation/rebuilding/refinement cycle and deposition. Each tool caters to the type of experimental data. The design of Phenix emphasizes the automation of procedures, where possible, to minimize repetitive and time-consuming manual tasks, while default parameters are chosen to encourage best practice. A graphical user interface provides access to many command-line features of Phenix and streamlines the transition between programs, project tracking and re-running of previous tasks.

History

Deposition	Apr 3, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 26, 2025	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Cholera enterotoxin subunit B

B: Cholera enterotoxin subunit B

C: Cholera enterotoxin subunit B

I: Cholera enterotoxin subunit B

J: Cholera enterotoxin subunit B

D: Cholera enterotoxin subunit B

E: Cholera enterotoxin subunit B

F: Cholera enterotoxin subunit B

G: Cholera enterotoxin subunit B

H: Cholera enterotoxin subunit B

hetero molecules

Summary:

• 119 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	118,611	14
Polymers	116,233	10
Non-polymers	2,378	4
Water	14,934	829

1

A: Cholera enterotoxin subunit B

B: Cholera enterotoxin subunit B

C: Cholera enterotoxin subunit B

I: Cholera enterotoxin subunit B

J: Cholera enterotoxin subunit B

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 59.3 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,306	7
Polymers	58,116	5
Non-polymers	1,189	2
Water	90	5

Symmetry operations:

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

Calculated values:

Buried area	14530 Å2
ΔGint	-41 kcal/mol
Surface area	19690 Å2
Method	PISA

2

D: Cholera enterotoxin subunit B

E: Cholera enterotoxin subunit B

F: Cholera enterotoxin subunit B

G: Cholera enterotoxin subunit B

H: Cholera enterotoxin subunit B

hetero molecules

Summary:

• defined by author&software
• 59.3 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,306	7
Polymers	58,116	5
Non-polymers	1,189	2
Water	90	5

Symmetry operations:

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

Calculated values:

Buried area	14700 Å2
ΔGint	-32 kcal/mol
Surface area	19850 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	132.516, 132.516, 113.853
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	90
Space group name H-M	P4212
Space group name Hall	P4ab2ab
Symmetry operation	#1: x,y,z #2: -y+1/2,x+1/2,z #3: y+1/2,-x+1/2,z #4: x+1/2,-y+1/2,-z #5: -x+1/2,y+1/2,-z #6: -x,-y,z #7: y,x,-z #8: -y,-x,-z

Components on special symmetry positions

ID	Model	Components
1	1	I-380- HOH

Components

#1: Protein

A B C I J D E F G H
Cholera enterotoxin subunit B / Cholera enterotoxin B chain / Cholera enterotoxin gamma chain / Choleragenoid

Details:

Mass: 11623.267 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vibrio cholerae (bacteria) / Gene: ctxB, toxB, VC_1456 / Production host: Escherichia coli (E. coli) / References: UniProt: P01556

#2: Polysaccharide

I - [K] G - [L] 2-deoxy-2-fluoro-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-[N-acetyl-alpha-neuraminic acid-(2-3)]beta-D-galactopyranose

Details:

Type: oligosaccharide, Oligosaccharide / Class: Glycan component / Mass: 838.735 Da / Num. of mol.: 2 / Source method: obtained synthetically
Details: GM1 ganglioside lipids (monosialotetrahexosylgangliosides) belong to the group of gangliosides within the sphingolipids. Their structure consists of a ceramide backbone linked to an oligosaccharide unit made of five sugar molecules. In this analogue the one of the five sugars is fluorinated and the ceramide backbone is replaced by an unsaturated hydrocarbon.
References: BIRD: PRD_002568

Descriptor:

Descriptor	Type	Program
WURCS=2.0/4,4,3/[a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_2*F]/1-2-3-4/a3-b2_a4-c1_c3-d1	WURCS	PDB2Glycan 1.1.0
[][D-1-deoxy-Galp]{[(3+2)][a-D-Neup5Ac]{}[(4+1)][b-D-GalpNAc]{[(3+1)][b-D-Galp2fluoro]{}}}	LINUCS	PDB-CARE

#3: Chemical

I-201 G-201 ChemComp-A1H7V / (2R,3S,4S,5R,6R)-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol / N-[1-[(2R,3R,4S,5S,6R)-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadecanamide

Details:

Type: Oligosaccharide / Class: Glycan component / Mass: 350.466 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₈H₃₅FO₅
Details: GM1 ganglioside lipids (monosialotetrahexosylgangliosides) belong to the group of gangliosides within the sphingolipids. Their structure consists of a ceramide backbone linked to an oligosaccharide unit made of five sugar molecules. In this analogue the one of the five sugars is fluorinated and the ceramide backbone is replaced by an unsaturated hydrocarbon.
Feature type: SUBJECT OF INVESTIGATION / References: BIRD: PRD_002568

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 829 / Source method: isolated from a natural source / Formula: H₂O

• Compound details: In lipid rafts, GM1 gangliosides serve a role in several signaling systems. GM1 gangliosides promote differentiation of various neuronal cells.
• 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: 2.15 ų/Da / Density % sol: 42.79 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop; Details: 0.1M MES/Imidazole pH 7.5, 0.03M MgCl2, 0.03M CaCl2, 16% PEG1000, 12% PEG3350 and 10% MPD

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.03321 Å
• Detector: Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Dec 17, 2023
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.03321 Å / Relative weight: 1
• Reflection: Resolution: 2.1→46.85 Å / Num. obs: 112970 / % possible obs: 100 % / Redundancy: 12.8 % / B_iso Wilson estimate: 27.85 Ų / CC_1/2: 0.998 / R_merge(I) obs: 0.196 / Net I/σ(I): 10.6
• Reflection shell: Resolution: 2.1→2.16 Å / R_merge(I) obs: 1.405 / Num. unique obs: 4567 / CC_1/2: 0.667 / R_pim(I) all: 0.418 / % possible all: 100

Processing

Software

Name	Version	Classification
PHENIX	1.21_5190	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→46.85 Å / SU ML: 0.2188 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 22.207
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2213	5701	5.05 %
Rwork	0.1832	107269	-
obs	0.1851	112970	99.9 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 35.05 Ų

Refinement step

Cycle: LAST / Resolution: 2.1→46.85 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8140	0	140	829	9109

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0042	8428
X-RAY DIFFRACTION	f_angle_d	0.7174	11418
X-RAY DIFFRACTION	f_chiral_restr	0.0467	1352
X-RAY DIFFRACTION	f_plane_restr	0.004	1436
X-RAY DIFFRACTION	f_dihedral_angle_d	18.0189	3158

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.1-2.12	0.2862	208	0.2795	3539	X-RAY DIFFRACTION	99.95
2.12-2.15	0.3236	212	0.2602	3596	X-RAY DIFFRACTION	99.97
2.15-2.18	0.2545	200	0.2576	3552	X-RAY DIFFRACTION	99.95
2.18-2.2	0.29	166	0.2548	3613	X-RAY DIFFRACTION	99.76
2.2-2.23	0.265	219	0.2614	3522	X-RAY DIFFRACTION	99.95
2.23-2.26	0.3878	188	0.3009	3547	X-RAY DIFFRACTION	99.49
2.26-2.29	0.2729	181	0.2486	3590	X-RAY DIFFRACTION	99.95
2.29-2.33	0.2818	191	0.231	3580	X-RAY DIFFRACTION	99.95
2.33-2.37	0.244	198	0.23	3587	X-RAY DIFFRACTION	100
2.37-2.4	0.2555	243	0.2162	3508	X-RAY DIFFRACTION	100
2.4-2.45	0.2364	192	0.2225	3565	X-RAY DIFFRACTION	100
2.45-2.49	0.3021	191	0.2209	3571	X-RAY DIFFRACTION	100
2.49-2.54	0.2177	210	0.1983	3578	X-RAY DIFFRACTION	100
2.54-2.59	0.2194	167	0.2049	3572	X-RAY DIFFRACTION	100
2.59-2.65	0.2403	155	0.1924	3679	X-RAY DIFFRACTION	100
2.65-2.71	0.2185	195	0.1858	3550	X-RAY DIFFRACTION	100
2.71-2.77	0.2075	183	0.1785	3598	X-RAY DIFFRACTION	100
2.78-2.85	0.2392	156	0.1778	3571	X-RAY DIFFRACTION	100
2.85-2.93	0.2416	179	0.18	3602	X-RAY DIFFRACTION	100
2.93-3.03	0.1968	219	0.1739	3541	X-RAY DIFFRACTION	99.97
3.03-3.14	0.2109	163	0.174	3622	X-RAY DIFFRACTION	100
3.14-3.26	0.1909	207	0.1625	3528	X-RAY DIFFRACTION	100
3.26-3.41	0.1833	180	0.1593	3609	X-RAY DIFFRACTION	100
3.41-3.59	0.1892	189	0.1439	3585	X-RAY DIFFRACTION	100
3.59-3.82	0.1978	210	0.1436	3556	X-RAY DIFFRACTION	100
3.82-4.11	0.2019	159	0.1436	3604	X-RAY DIFFRACTION	99.6
4.11-4.52	0.1641	181	0.1314	3574	X-RAY DIFFRACTION	99.81
4.52-5.18	0.1474	166	0.1383	3606	X-RAY DIFFRACTION	99.79
5.18-6.52	0.2493	194	0.1888	3569	X-RAY DIFFRACTION	100
6.52-46.85	0.2483	199	0.2068	3555	X-RAY DIFFRACTION	99.02

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	3.69398919407	1.04274976542	1.07698105032	3.9366450404	0.441201825818	5.44569625629	0.0933401648865	-0.617227204944	-0.0836620094809	0.132917656942	-0.276214259536	0.273589005555	0.0305584959949	-0.589824588024	0.107716997328	0.218107968948	-0.049906195813	0.0111086824421	0.340662134233	-0.0364159679838	0.280234616952	7.38400800884	45.0767107737	41.9658247595
2	2.2746219027	0.882468454756	-1.91954172282	6.46744734259	-6.03656098384	8.7728264767	-0.261237543721	0.127779226254	-0.208759609496	-0.221173993192	0.300346404512	-0.0468096159148	0.378014206827	-0.278446403145	0.0168052854747	0.229727620915	-0.00525482082341	-0.0262002539031	0.243276203621	-0.0266657802193	0.307025773313	19.2633670442	39.4031800617	26.0206758518
3	2.6948144411	0.939753124588	-0.875248131605	2.75087455732	-0.224041698783	4.17949789111	-0.00650119585804	-0.0509636577246	-0.119504603137	-0.0538080062013	-0.171693851363	-0.366006610246	0.0885921530583	-0.186397651121	-0.0308234325223	0.188371144097	-0.0020008046716	-0.0177381428959	0.232550030519	-0.0108799956766	0.217069847383	13.9383280426	45.570964837	23.0199744923
4	1.93361287535	-0.995580702486	-2.7583016569	2.83270777843	4.67006231295	8.44551701437	-0.0628325570165	0.061971826193	0.119059982849	-0.10351338829	-0.146537484551	0.579708265769	-0.600321414363	-1.07370706637	-0.0892405472014	0.338340460438	0.0556959226079	0.0328988594081	0.36550456149	-0.0189435499001	0.438425142925	9.06727336868	57.8636828035	29.1305033307
5	4.83299324545	-0.889067304394	-0.8858432822	2.30884181876	1.02805158393	2.93546486747	0.171151459433	-0.119838630053	0.374106590421	-0.09807038677	-0.0434456946936	0.0376794920023	-0.419773785491	0.103176910765	-0.0176462458597	0.224069919963	-0.0331082452303	-0.0205395398857	0.183746130083	0.0346473376733	0.248136982089	20.903744991	50.8245386724	31.3873654068
6	5.4541448387	0.616965420112	-1.51221569543	1.15572562169	0.0545572013261	3.358123375	-0.0890814401647	0.110118021002	-0.0872706620129	0.0375253068596	0.0110838901609	-0.0654864737833	0.212240173546	-0.0634822150184	0.1770493755	0.21447263546	-0.0585710619717	-0.0191195494469	0.155996227103	-0.00548580895074	0.237458396163	14.9907712633	40.0487425566	34.9909939102
7	6.70424525099	1.88826153286	3.8337351346	4.74668541696	-2.01037096867	7.9815968942	-0.0437107405381	0.0558082670303	-0.34254743526	-0.351015644298	0.409008569333	0.522875687034	0.275029452412	-0.34126943459	-0.37352501373	0.223584476042	-0.0495303567408	0.0101049842106	0.275867800184	-0.0183885935229	0.250693937753	11.2301833377	43.5777575108	32.5856516645
8	2.42047884586	-0.526064869216	-1.11986528554	0.970963965531	-0.459290301497	1.83789755796	-0.0208601294838	-0.0801391715277	-0.0150806096291	0.0710260216854	0.036440647334	-0.0660695648793	0.0631232369846	-0.000839766028533	0.0339673990749	0.203796881979	-0.01656899604	-0.0410489119966	0.193174416216	-0.0117356255503	0.214234327141	40.8276436123	16.9988523076	48.0023805113
9	9.44797426367	-0.735605703188	5.6719166582	4.63029781892	3.42554361621	6.86746052766	-0.362209228576	-2.57807752096	-2.20508398994	0.348177688756	-0.147587135633	-0.226076750384	1.38384218509	-0.903849747635	0.368759467498	0.62398003931	0.0462267517676	0.0972821192572	0.656690816806	0.0520534586159	1.01525498259	45.1943350213	2.80974261094	43.4978599476
10	2.09669397057	0.358662982335	-0.265061085618	3.01354240666	-0.337098929005	3.96144022996	0.012900211961	0.0872739388966	-0.0074329417559	-0.0474616178019	-0.137798936821	0.00274477310741	0.0625515710766	-0.0357515574096	0.0853330416562	0.138458459554	-0.00417927149548	-0.0136420722393	0.157962703143	0.00436884509483	0.20222287317	37.5059965174	16.2001182948	41.4837642184
11	7.40586952777	-0.182212294902	2.55791739071	3.49065629175	1.0896481208	6.54814748377	-0.0276578448827	-0.184630241921	0.280194701807	0.0185360792498	0.05584625197	-0.165724579316	0.0554775229179	0.249170958229	-0.169246784254	0.238841228225	-0.0263928868077	0.0511988682117	0.212979318945	-0.0195547595338	0.217428987474	39.8821636439	16.0225373722	49.5354600145
12	4.36864565164	1.72964271657	-4.99709360263	5.84813848058	-0.686646950579	7.00067021794	-0.117840766861	0.466759794256	-1.18152627914	-0.38845309819	0.171898417653	-0.690853335893	0.891514126609	-0.331764900096	-0.0365562181189	0.338413098177	-0.0941706693947	-0.012963790665	0.410364112435	-0.108582978551	0.571123377479	10.5750762765	2.21375038239	29.0279728641
13	3.37492929324	-0.541486339883	1.0922386423	1.14067798436	-0.629014699522	2.707983289	0.0975166032865	-0.100401499788	-0.247841486459	0.116682026928	-0.0603500042582	-0.062322792041	0.0876742804361	-0.226849911528	-0.0109643155413	0.22983437709	-0.0285588554588	0.0202030322639	0.187739854039	-0.0129495622993	0.235228859281	21.8408873018	9.58788067777	42.6800727303
14	4.83508833629	-1.37145422861	-0.00363682992092	3.63349249425	-0.0556840868255	3.2163572758	0.0163545886006	-0.138474512824	0.211069234334	0.408783895349	-0.0425564390809	0.228943960437	-0.127055968162	-0.300081782095	0.0664606493848	0.221126905804	-0.00546941196414	0.0397355907951	0.252454388893	-0.00738897074154	0.279036039495	18.1925081443	13.4989987252	45.1975986478
15	1.16048874878	-0.779930609321	-1.22202972959	1.3530698121	2.2824433443	3.83862576072	0.0599703414104	-0.332895868924	-0.385955210434	1.09291901106	-0.271244186407	0.974355398445	1.23301900487	-0.359954962364	0.70096127223	0.395904794892	-0.0493907887935	0.03603949196	0.268591246366	0.0309441334346	0.382097672721	27.6914711967	-3.7245415962	40.2790388512
16	3.0168198662	-0.871464625423	0.190328983569	9.61241736033	2.15862118141	1.3957759723	0.135419354806	0.326120731185	-0.230383647949	-0.20105510099	-0.124835144537	-0.0911849356735	-0.00165660846643	0.109429772317	-0.0328267596742	0.182981305092	0.00814801736884	-0.0252174723838	0.224855243124	0.00670740583742	0.185433346642	28.1427834274	8.29185636215	34.2737976177
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39	5.38539758875	-1.93234189796	1.20310114524	6.73303172011	-2.52375380444	5.25862067174	0.0399832396073	-0.0676418062896	-0.606965496073	-0.0759212827165	0.0201696759408	-0.102460222423	0.331995785797	0.110791195201	-0.0993545060208	0.187721253617	-0.0274438745178	0.0503977583658	0.155344047367	-0.0223617031436	0.256214918997	45.8162202543	15.826765815	28.1195183815
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41	8.69067859654	0.464918592517	-1.51512717269	5.10089542555	-0.58578712821	4.35402579011	-0.390173173284	0.199899891141	-0.270266314197	0.398379948549	0.121398064572	-0.248774358452	-0.353460535995	0.388089590446	0.0550416885083	0.2533869569	-0.0555701611689	0.01216005504	0.249797190426	-0.0120493343584	0.242518526419	57.5428585758	22.5271358148	32.1671306451
42	6.85564323837	3.03517056333	-0.623302428848	3.84568898223	-0.928803760905	7.09456618378	-0.181449904789	0.331961708153	0.320591105785	-0.189023929508	0.201284219608	-0.185385039106	-0.244773532995	0.495347741699	0.0345800681209	0.230622610986	-0.0538634375206	0.00310293779939	0.19980854284	-0.0137911156916	0.185164746994	55.6525661715	22.8953913896	29.5436098489
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53	3.32969016856	3.8965101725	5.18471440165	4.57290022899	6.10726948103	8.21506812782	0.318832857333	-0.117092645395	0.0732725076921	0.415464345062	-0.698017179752	0.445529020065	0.0743284192297	-0.444433238335	0.359315933322	0.272745120186	-0.0237249243447	0.000931051654255	0.241129047013	-0.0343384890849	0.267933705949	31.4951427263	63.6077713886	50.6995999385
54	6.17954866442	-0.618275647133	-1.08136080573	2.7043388642	-0.27119578005	4.2567352144	-0.0512054496349	-0.28726815868	-0.252583973591	0.047131414026	0.187947812157	-0.0807227685328	0.0585994116279	0.105808420668	-0.0101985846249	0.211626147694	-0.0131641148732	-0.00889653018162	0.22468844371	0.0251720508113	0.26657401957	45.8759525768	54.6286527343	48.6788405079
55	1.84448379593	-0.231821069349	0.021867796111	5.22421294521	-1.39873851499	1.46229150161	-0.0798766226287	0.076730017869	0.146964227187	0.0627066489459	0.0923633351773	0.112929173035	-0.0793660623584	-0.0455448808368	0.0451889752677	0.175749773292	-0.00558259676962	0.0220940391076	0.228199317718	0.0140405413642	0.246838017765	38.3633901586	62.1052415896	39.2494845603
56	5.91252967923	4.25168230695	1.97920297721	3.3592341968	2.07203697064	2.45868862245	0.216119899014	0.183737328966	-0.276764623509	-0.202170690026	0.000359976488026	-0.842643751755	0.108117892707	0.19542197133	-0.186025708347	0.231087322791	0.0366910293458	0.0108015584139	0.249577281009	0.0305938275062	0.250265712216	50.0366416355	54.3408618048	39.8197372863
57	4.7783802992	0.979902959657	-1.20238746468	4.30602608861	3.07498252769	9.24928827877	0.0502832866335	-0.0508571551831	0.0268779447781	0.253820412793	-0.0732157061233	-0.401291221706	0.122314251995	0.16653770545	-0.130063519676	0.19300596174	-0.00960824383397	-0.0114111243404	0.207505583128	0.0568180666097	0.262218577641	49.2694867604	59.9580317124	43.0527062889
58	3.40849691824	2.15185020705	1.29479613207	8.19154874194	-1.610837095	7.08905139956	-1.01925524735	0.9492525606	0.663321093462	-0.546486546105	0.895041484998	0.507542929335	0.102411367191	0.0603967411772	0.0739813997655	0.397353663755	-0.113694398165	-0.010829179305	0.525641172473	0.0118743684499	0.266411541514	40.042274953	58.4728366618	5.91383633797
59	8.90488753352	0.0636504961694	1.08380648462	6.62977901013	-0.347050938386	5.72444303604	-0.180986602869	0.836715800092	0.784719792647	-0.705316723019	-0.0764295071763	-1.14171331	-0.496803816778	0.774630372656	0.202024186756	0.412914353335	-0.164992505761	0.0913993716282	0.477918669507	-0.0226434310699	0.279165892097	48.8909774017	62.3166765124	9.76592743624
60	2.25544095255	-1.08011406543	-0.649179364853	7.11795949844	5.16091235945	5.49395839482	0.0808429940104	0.183672894377	0.0169734291991	-0.158626020479	0.00221113783375	-0.449397536198	-0.207882453772	0.246683595333	-0.0404337889909	0.204537309728	-0.015748779658	0.00995465882128	0.241782510949	0.021366223972	0.285600098498	48.6393318387	58.3172304328	28.0819413094
61	6.48617123115	-0.313247173857	1.61648270944	4.54693628155	-0.894336048552	2.65715361737	-0.0991642204779	0.734945575584	0.00777048623524	-0.105081468234	-0.113234601857	-0.12057093945	-0.0776900768314	0.129370531541	0.201635835186	0.269266768668	-0.0471006585354	0.0101930960515	0.25015470386	0.0099948578267	0.203068272122	47.0184069099	63.9484141015	21.1400089566
62	3.04853395464	0.471304716633	0.0376371315004	3.52606852029	-0.588458492168	2.97972909467	-0.0792917126796	0.233101605738	-0.158030720482	-0.207450140776	0.0575930981633	-0.323881834314	-0.0647836085748	0.065615376532	0.00643965066777	0.186412316626	-0.0114642755382	0.0195260571562	0.214250722505	-0.0184608970108	0.210251958833	44.02050063	56.4205591474	20.6226690847
63	3.57098102285	-0.184526429118	1.33159688069	3.09972730637	-0.0985974846884	2.54644885022	-0.453458139755	0.306792552371	0.14014598394	0.204285922447	0.257086105063	0.536519647587	-0.116824979686	-1.05350559634	0.0427923026045	0.310433164595	-0.0324162109003	-0.00941770995501	0.381430946529	-0.0421348802238	0.323590479663	11.3623448989	46.8504390127	14.0616467483
64	2.98295104765	2.41233086266	-0.645360580366	3.54996495312	-0.0461264519314	4.72237326728	-0.0363359295229	0.958196366492	-0.0435388908905	-0.792583993877	0.114685535817	0.15723103478	0.167814628478	-0.380061540087	0.0273425594265	0.32942031762	-0.00296798029494	-0.0280693887354	0.286807873684	-0.0421389013452	0.226363615391	17.6443264952	49.9459306625	6.29585815797
65	4.19783761178	2.13890777926	0.348642471806	3.44238612799	-0.0257429992293	1.60572977168	0.111258337883	0.158078125123	-0.294278860273	0.0319593265958	-0.148472204061	-0.0410962769097	0.197720319779	0.0496670104912	0.0267176022702	0.246190560436	0.0193563443765	0.0214821909376	0.221856052199	-0.0394842910454	0.183038767295	34.4534429558	45.752540415	13.7765270276
66	3.74046277268	3.15278848198	-0.0582984502299	4.09685729672	1.23289243777	1.15195129599	-0.187107750679	0.658062050487	0.755066181753	-0.636524523603	-0.0466576832845	0.0608392639928	-0.405858031321	-0.0355181510134	0.1510202019	0.354214816548	0.038182122241	-0.0428008906797	0.338780633662	0.02274267816	0.297781124395	35.8322091396	65.0915356979	13.4348521803
67	4.01573370938	1.08434270779	0.59513021503	2.64962619485	0.244919258835	2.38318304251	0.159546343707	0.511715905323	-0.350648637671	-0.380170395302	-0.286442570125	-0.0472234103886	0.0612994034248	0.0749077421847	0.0406081005185	0.281059774991	0.0094611337731	0.00762666476914	0.27772615975	-0.0388373182075	0.239628581998	32.4282934349	48.9462052069	9.15891084616
68	4.31287119136	-0.0761943364012	-4.42626997953	0.07189188511	0.127465578311	4.5407087926	0.891668784141	2.21378130238	1.9482196107	-0.785533016963	-0.266601065794	0.478144978511	-0.539614402554	-0.780153967925	-0.775466897296	0.445788068684	0.125439386055	0.00933274405454	0.453639824721	0.101224472134	0.528001146925	23.516453349	64.2164792859	13.5344466697
69	5.68629048375	-4.21236561358	0.458649917012	6.07341254006	-1.70827337347	2.15258417847	-0.0688122204572	-0.0914855957121	0.364237762946	0.0761763915848	0.120573158938	-0.374550294771	-0.105156530351	-0.123463559907	-0.0258352792513	0.220605535637	-0.0334840647194	0.00179841018663	0.229548436936	-0.00332384790017	0.260467921259	27.5274814259	54.255997493	21.2148734945
70	4.30776546236	-2.37461014693	1.54290399204	3.99951846203	-2.17515305558	3.74959426693	0.16187661473	0.32377360966	-0.250825900753	-0.216951353906	-0.0975228489499	0.34530288196	0.250626385273	0.169471102442	-0.199851244608	0.273471897153	-0.0415093698669	0.0222780737268	0.218623916938	-0.0137126318869	0.195433201265	25.3705325758	44.1469748361	13.99935682
71	6.65926642661	2.56919189476	-1.80510434849	7.46272319019	-3.89621413886	5.51876106512	0.0453718902244	0.585147003383	-0.0491654606224	-0.357549080042	-0.0410815333609	-0.399683302783	0.413067668156	-0.245482825171	-0.0503766497912	0.263230836009	-0.00272369975274	-0.00424026134356	0.324577584407	-0.0010494964719	0.25599528666	24.7266879651	54.7944523557	5.53783025787
72	3.8061306019	2.72178407348	-0.268418095229	5.74931804978	-3.80001401546	3.72210281654	0.291480181547	-0.151539263324	-0.743862533613	0.707521557452	0.00653625415515	-0.535510492661	0.629383121321	-0.0893590884814	0.362762168728	0.447598022718	-0.0265567414198	-0.0712543667885	0.305106552993	-0.00267289138647	0.263371901268	23.4508704257	41.3391456987	18.4034234553

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 'H' and (resid 1 through 19 )	H	L	1 - 19	1 - 19
2	2	chain 'H' and (resid 20 through 30 )	H	L	20 - 30	20 - 30
3	3	chain 'H' and (resid 31 through 50 )	H	L	31 - 50	31 - 50
4	4	chain 'H' and (resid 51 through 58 )	H	L	51 - 58	51 - 58
5	5	chain 'H' and (resid 59 through 78 )	H	L	59 - 78	59 - 78
6	6	chain 'H' and (resid 79 through 88 )	H	L	79 - 88	79 - 88
7	7	chain 'H' and (resid 89 through 103 )	H	L	89 - 103	89 - 103
8	8	chain 'A' and (resid 1 through 50 )	A	A	1 - 50	1 - 50
9	9	chain 'A' and (resid 51 through 60 )	A	A	51 - 60	51 - 60
10	10	chain 'A' and (resid 61 through 88 )	A	A	61 - 88	61 - 88
11	11	chain 'A' and (resid 89 through 103 )	A	A	89 - 103	89 - 103
12	12	chain 'B' and (resid 1 through 11 )	B	B	1 - 11	1 - 11
13	13	chain 'B' and (resid 12 through 41 )	B	B	12 - 41	12 - 41
14	14	chain 'B' and (resid 42 through 50 )	B	B	42 - 50	42 - 50
15	15	chain 'B' and (resid 51 through 58 )	B	B	51 - 58	51 - 58
16	16	chain 'B' and (resid 59 through 77 )	B	B	59 - 77	59 - 77
17	17	chain 'B' and (resid 78 through 83 )	B	B	78 - 83	78 - 83
18	18	chain 'B' and (resid 84 through 88 )	B	B	84 - 88	84 - 88
19	19	chain 'B' and (resid 89 through 103 )	B	B	89 - 103	89 - 103
20	20	chain 'C' and (resid 1 through 11 )	C	C	1 - 11	1 - 11
21	21	chain 'C' and (resid 12 through 19 )	C	C	12 - 19	12 - 19
22	22	chain 'C' and (resid 20 through 30 )	C	C	20 - 30	20 - 30
23	23	chain 'C' and (resid 31 through 36 )	C	C	31 - 36	31 - 36
24	24	chain 'C' and (resid 37 through 50 )	C	C	37 - 50	37 - 50
25	25	chain 'C' and (resid 51 through 58 )	C	C	51 - 58	51 - 58
26	26	chain 'C' and (resid 59 through 78 )	C	C	59 - 78	59 - 78
27	27	chain 'C' and (resid 79 through 88 )	C	C	79 - 88	79 - 88
28	28	chain 'C' and (resid 89 through 97 )	C	C	89 - 97	89 - 97
29	29	chain 'C' and (resid 98 through 103 )	C	C	98 - 103	98 - 103
30	30	chain 'I' and (resid 1 through 30 )	I	D	1 - 30	1 - 30
31	31	chain 'I' and (resid 31 through 58 )	I	D	31 - 58	31 - 58
32	32	chain 'I' and (resid 59 through 88 )	I	D	59 - 88	59 - 88
33	33	chain 'I' and (resid 89 through 103 )	I	D	89 - 103	89 - 103
34	34	chain 'J' and (resid 1 through 19 )	J	F	1 - 19	1 - 19
35	35	chain 'J' and (resid 20 through 30 )	J	F	20 - 30	20 - 30
36	36	chain 'J' and (resid 31 through 36 )	J	F	31 - 36	31 - 36
37	37	chain 'J' and (resid 37 through 50 )	J	F	37 - 50	37 - 50
38	38	chain 'J' and (resid 51 through 58 )	J	F	51 - 58	51 - 58
39	39	chain 'J' and (resid 59 through 78 )	J	F	59 - 78	59 - 78
40	40	chain 'J' and (resid 79 through 83 )	J	F	79 - 83	79 - 83
41	41	chain 'J' and (resid 84 through 88 )	J	F	84 - 88	84 - 88
42	42	chain 'J' and (resid 89 through 103 )	J	F	89 - 103	89 - 103
43	43	chain 'D' and (resid 1 through 19 )	D	G	1 - 19	1 - 19
44	44	chain 'D' and (resid 20 through 30 )	D	G	20 - 30	20 - 30
45	45	chain 'D' and (resid 31 through 36 )	D	G	31 - 36	31 - 36
46	46	chain 'D' and (resid 37 through 50 )	D	G	37 - 50	37 - 50
47	47	chain 'D' and (resid 51 through 60 )	D	G	51 - 60	51 - 60
48	48	chain 'D' and (resid 61 through 77 )	D	G	61 - 77	61 - 77
49	49	chain 'D' and (resid 78 through 88 )	D	G	78 - 88	78 - 88
50	50	chain 'D' and (resid 89 through 103 )	D	G	89 - 103	89 - 103
51	51	chain 'E' and (resid 1 through 19 )	E	H	1 - 19	1 - 19
52	52	chain 'E' and (resid 20 through 30 )	E	H	20 - 30	20 - 30
53	53	chain 'E' and (resid 31 through 36 )	E	H	31 - 36	31 - 36
54	54	chain 'E' and (resid 37 through 50 )	E	H	37 - 50	37 - 50
55	55	chain 'E' and (resid 51 through 77 )	E	H	51 - 77	51 - 77
56	56	chain 'E' and (resid 78 through 88 )	E	H	78 - 88	78 - 88
57	57	chain 'E' and (resid 89 through 103 )	E	H	89 - 103	89 - 103
58	58	chain 'F' and (resid 1 through 11 )	F	I	1 - 11	1 - 11
59	59	chain 'F' and (resid 12 through 19 )	F	I	12 - 19	12 - 19
60	60	chain 'F' and (resid 20 through 41 )	F	I	20 - 41	20 - 41
61	61	chain 'F' and (resid 42 through 61 )	F	I	42 - 61	42 - 61
62	62	chain 'F' and (resid 62 through 103 )	F	I	62 - 103	62 - 103
63	63	chain 'G' and (resid 1 through 11 )	G	J	1 - 11	1 - 11
64	64	chain 'G' and (resid 12 through 19 )	G	J	12 - 19	12 - 19
65	65	chain 'G' and (resid 20 through 30 )	G	J	20 - 30	20 - 30
66	66	chain 'G' and (resid 31 through 36 )	G	J	31 - 36	31 - 36
67	67	chain 'G' and (resid 37 through 50 )	G	J	37 - 50	37 - 50
68	68	chain 'G' and (resid 51 through 58 )	G	J	51 - 58	51 - 58
69	69	chain 'G' and (resid 59 through 77 )	G	J	59 - 77	59 - 77
70	70	chain 'G' and (resid 78 through 88 )	G	J	78 - 88	78 - 88
71	71	chain 'G' and (resid 89 through 97 )	G	J	89 - 97	89 - 97
72	72	chain 'G' and (resid 98 through 103 )	G	J	98 - 103	98 - 103