PDB-7sne: Pertussis toxin S1 subunit bound to BaAD

ID or keywords:

Entry

Database: PDB / ID: 7sne

Title

Pertussis toxin S1 subunit bound to BaAD

Components

Pertussis toxin subunit 1

Keywords

TOXIN / TRANSFERASE / Whooping cough / Pertussis / pertussis toxin / S1 / ADP ribosyltransferase

Function / homology

Function and homology information

symbiont-mediated activation of host G protein-coupled receptor signal transduction / Transferases; Glycosyltransferases; Pentosyltransferases / NAD+ poly-ADP-ribosyltransferase activity / nucleotidyltransferase activity / toxin activity / extracellular region
Similarity search - Function

Biological species

Bordetella pertussis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.00010998749 Å

Authors

Littler, D.R. / Beddoe, T.

Funding support

Australia, 1items

Citation

Journal: J.Biol.Chem. / Year: 2022
Title: Crystal structures of pertussis toxin with NAD + and analogs provide structural insights into the mechanism of its cytosolic ADP-ribosylation activity.
Authors: Sakari, M. / Tran, M.T. / Rossjohn, J. / Pulliainen, A.T. / Beddoe, T. / Littler, D.R.

History

Deposition	Oct 28, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 13, 2022	Provider: repository / Type: Initial release
Revision 1.1	Apr 20, 2022	Group: Database references / Category: citation Item: _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	May 18, 2022	Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.3	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7sne.cif.gz	513.9 KB	Display	PDBx/mmCIF format
PDB format	pdb7sne.ent.gz	386.1 KB	Display	PDB format
PDBx/mmJSON format	7sne.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7sne_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	7sne_full_validation.pdf.gz	1.5 MB	Display
Data in XML	7sne_validation.xml.gz	36.1 KB	Display
Data in CIF	7sne_validation.cif.gz	53.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sn/7sne ftp://data.pdbj.org/pub/pdb/validation_reports/sn/7sne	HTTPS FTP

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Related structure data

Related structure data	7skiC 7skkC 7skySC 7u6zC 7smy PDB Unreleased entry S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#69 - Sep 2005 Cholera Toxin similarity (3)

Deposited unit

A: Pertussis toxin subunit 1

B: Pertussis toxin subunit 1

C: Pertussis toxin subunit 1

D: Pertussis toxin subunit 1

hetero molecules

85.6 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Pertussis toxin subunit 1

hetero molecules

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

2

B: Pertussis toxin subunit 1

hetero molecules

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

3

C: Pertussis toxin subunit 1

hetero molecules

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

4

D: Pertussis toxin subunit 1

hetero molecules

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

Unit cell

Length a, b, c (Å)	34.685, 67.640, 71.625
Angle α, β, γ (deg.)	91.550, 90.215, 91.075
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

#1: Protein	Pertussis toxin subunit 1 / PTX S1 / Islet-activating protein S1 / IAP S1 / NAD-dependent ADP-ribosyltransferase Mass: 20725.354 Da / Num. of mol.: 4 / Mutation: C41S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bordetella pertussis (bacteria) / Gene: ptxA, BP3783 / Production host: Escherichia coli BL21 (bacteria) References: UniProt: P04977, Transferases; Glycosyltransferases; Pentosyltransferases, NAD+ ADP-ribosyltransferase
#2: Chemical	ChemComp-9XR / [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylanilino)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) Mass: 677.452 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: C₂₂H₂₉N₇O₁₄P₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 756 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.06 Å³/Da / Density % sol: 40.42 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: 0.2M LiCl, 14% w/v PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 14, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9537 Å / Relative weight: 1
Reflection	Resolution: 1→34.7 Å / Num. obs: 307206 / % possible obs: 87.6 % / Redundancy: 3.6 % / B_iso Wilson estimate: 6.67286052023 Å² / R_pim(I) all: 0.052 / Net I/σ(I): 8.8
Reflection shell	Resolution: 1→1.16 Å / Mean I/σ(I) obs: 1.6 / Num. unique obs: 112134 / R_pim(I) all: 0.42

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Processing

Software

Name	Version	Classification
PHENIX	1.10.1_2155	refinement
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7SKY

7sky

Resolution: 1.00010998749→34.6785802103 Å / SU ML: 0.121677591248 / Cross valid method: FREE R-VALUE / σ(F): 1.96032326264 / Phase error: 22.460495507
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.218639017074	15527	5.05632064504 %	random selection
R_work	0.197165242002	291554	-	-
obs	0.198250617921	307081	87.3267433726 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 13.5177530941 Å²

Refinement step

Cycle: LAST / Resolution: 1.00010998749→34.6785802103 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5751	0	180	756	6687

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.00775369176851	6295
X-RAY DIFFRACTION	f_angle_d	1.19812470959	8648
X-RAY DIFFRACTION	f_chiral_restr	0.0826639926263	892
X-RAY DIFFRACTION	f_plane_restr	0.00770377460823	1156
X-RAY DIFFRACTION	f_dihedral_angle_d	20.6992617886	2343

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 (%)
1.0002-1.0115	0.338825004554	497	0.318449488118	9394	X-RAY DIFFRACTION	84.4086021505
1.0115-1.0234	0.297549672252	535	0.291594470399	9693	X-RAY DIFFRACTION	86.8103887286
1.0234-1.0359	0.296421750606	530	0.280562001628	9606	X-RAY DIFFRACTION	86.9222193637
1.0359-1.049	0.283827819528	544	0.268150580937	9681	X-RAY DIFFRACTION	86.888171312
1.049-1.0628	0.254839274705	473	0.23836475291	9712	X-RAY DIFFRACTION	86.9992312292
1.0628-1.0773	0.273698037512	515	0.250519356712	9724	X-RAY DIFFRACTION	87.4455547015
1.0773-1.0927	0.228768058355	506	0.224368594997	9743	X-RAY DIFFRACTION	87.5533914232
1.0927-1.109	0.230020353819	502	0.215448636132	9807	X-RAY DIFFRACTION	87.8857630009
1.109-1.1264	0.246757725488	570	0.215296552584	9758	X-RAY DIFFRACTION	88.0777758827
1.1264-1.1448	0.216317193161	531	0.207399171117	9785	X-RAY DIFFRACTION	88.1558707913
1.1448-1.1646	0.251598058247	548	0.209510523732	9840	X-RAY DIFFRACTION	88.6802117125
1.1646-1.1858	0.223226497764	549	0.205520325025	9855	X-RAY DIFFRACTION	88.6427536849
1.1858-1.2086	0.221081243655	519	0.195371049986	9912	X-RAY DIFFRACTION	89.0625
1.2086-1.2332	0.231906254055	512	0.208774015817	9954	X-RAY DIFFRACTION	89.0193076465
1.2332-1.26	0.219872548895	494	0.208632870121	9999	X-RAY DIFFRACTION	89.6148262021
1.26-1.2894	0.226708745896	501	0.209103206417	9989	X-RAY DIFFRACTION	89.6581196581
1.2894-1.3216	0.217547329753	516	0.199586830351	10052	X-RAY DIFFRACTION	89.9557371467
1.3216-1.3573	0.219073504503	504	0.192745923735	10018	X-RAY DIFFRACTION	90.3175965665
1.3573-1.3973	0.23372183758	562	0.210385281561	10046	X-RAY DIFFRACTION	90.1810762561
1.3973-1.4424	0.220602338782	564	0.196446495086	10100	X-RAY DIFFRACTION	90.4879083581
1.4424-1.4939	0.197848391631	363	0.203787709188	6639	X-RAY DIFFRACTION	60.0308641975
1.4939-1.5538	0.225523469421	430	0.202177761973	8592	X-RAY DIFFRACTION	77.0847573479
1.5538-1.6245	0.204369560581	573	0.193799465901	10155	X-RAY DIFFRACTION	91.3409961686
1.6245-1.7101	0.222933976567	495	0.195466325395	10184	X-RAY DIFFRACTION	91.3984936666
1.7101-1.8172	0.220613692367	583	0.201473346445	10292	X-RAY DIFFRACTION	92.3253247305
1.8172-1.9575	0.220096221938	389	0.19917573584	7596	X-RAY DIFFRACTION	72.5909090909
1.9575-2.1545	0.228936147821	559	0.198977651549	9567	X-RAY DIFFRACTION	88.7000700771
2.1545-2.4662	0.225787063695	525	0.197100346727	9961	X-RAY DIFFRACTION	89.5703425301
2.4662-3.1069	0.196695063258	556	0.175481158605	10927	X-RAY DIFFRACTION	98.2292557742
3.1069-34.6	0.178243912009	582	0.157813259441	10973	X-RAY DIFFRACTION	98.5585124531

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	1.54816453752	0.194163603055	0.119883540961	1.91595620146	0.567192405801	0.908949548617	-0.0175324917926	0.00474176173939	0.0456805603665	-0.141182953769	-0.0106193325607	-0.00263300637371	-0.0473148631412	-0.0641114520767	0.0396562218508	0.0408975172388	0.000737500877272	0.0119334020928	0.0367403473994	-0.00303252953783	0.0289891997868	5.60959907335	28.9608506591	9.43820256789
2	1.08773435652	0.338185166163	-0.228728757799	2.86497117521	-1.06860985664	0.811962082462	0.00444873958354	-0.0934235506423	0.0180473257622	0.0823322807278	0.068350665972	0.233866206093	-0.0553200738791	-0.10827256819	-0.0593131794981	0.0366389872656	-0.000857332162467	0.00548038248357	0.0699604154277	-0.00504578882651	0.0512785476605	-6.88075742108	23.3749395991	17.6344981653
3	2.64985356765	-0.42962939589	0.887560218026	1.66448236397	-0.122015551315	1.29519742766	0.00359315723496	0.0546049098909	-0.132477015706	-0.0232139464015	0.0180566289591	0.173244844891	0.0725313773842	-0.131144241588	-0.00809771373295	0.03978275902	-0.0109038709341	0.00353801273828	0.0481549745345	-0.0015634996695	0.0343734166163	-4.1167658277	19.9318329753	15.2577548814
4	1.57519354095	0.293179153433	1.54610623268	2.53348842903	3.18761508534	6.25540226945	0.0315100936462	0.181007904895	-0.261701166737	-0.156014297597	0.0459436164124	-0.076205804476	0.313882461059	0.0335896798959	-0.0802711871669	0.135373351555	-0.0165138679617	0.0206580117079	0.0686290948928	-0.020323997456	0.0988127844209	7.50431432784	12.2297722351	3.11717407811
5	0.917759590479	-0.121595413647	-0.0174474688404	1.84806548697	1.55982363011	3.04747278308	-0.0131111285415	0.106629918382	-0.0769474048687	-0.120572198531	-0.0280613015034	3.68810212616E-5	0.0789091474613	-0.0683853041327	0.000225642240329	0.0707467794144	-0.0134029324425	0.00799589344545	0.0456214694002	-0.00283015686165	0.0429932355619	5.45331912352	23.683757377	5.89772731774
6	2.17840761689	2.13745211587	-1.31264445814	2.37538370373	-1.81645959437	2.28463939028	0.119876451932	-0.160564266442	0.0329589392176	0.125221648009	-0.0622376014846	0.136335478724	-0.0483380444196	-0.0274431389135	-0.0544383219629	0.0477960862207	-0.00160573125367	0.0101456061547	0.0682193271441	-0.00469346285462	0.0439194207782	-1.62333119138	19.8514313987	29.6185837853
7	1.58353267911	-0.118172150087	0.965609577108	1.95925328589	-0.149445809673	0.599142900318	0.0679522878947	-0.270419701136	-0.170287249237	0.149519128847	0.00927024297221	0.264007016724	0.0263765435441	-0.261827429242	-0.0358517684035	0.0673848421177	-0.00777184851226	0.00951710514599	0.119465853396	0.0221915704126	0.115712555626	1.12217727887	9.85968393052	29.8606277144
8	0.482396984286	-0.812094071832	0.124217207027	4.1270873666	-1.50920900169	1.48557957867	-0.00371131440536	0.0161808199333	0.0346423564246	0.121140438384	-0.0487280868779	-0.0634816527978	-0.0799160098847	0.0201335787273	0.0568393016757	0.0383939402444	-0.0101364912254	-0.00114612768776	0.0492812787961	-0.00849371161152	0.0293256537781	1.50984482983	26.5494600536	19.1977014793
9	0.958276971378	-0.737699903653	-1.02572612302	5.2920734384	5.51584373685	6.41899855315	-0.0212818346993	0.117768004131	-0.00086751810943	-0.278755867725	0.0869870318139	-0.119805038584	-0.192932911274	0.0595896582046	-0.0786240563119	0.084117042978	-0.0119750512644	0.0153406717551	0.0526252543538	0.00778926078504	0.0462532917904	9.84878690741	28.6038760185	4.34685627106
10	0.166555117954	0.332460599528	0.160291955865	5.94741162127	2.75809602712	1.28838596639	0.0730117636334	0.0337194520426	-0.0380893450719	-0.302876273341	0.0965253678165	-0.282359040472	-0.159112282143	0.0684834295645	-0.142030324573	0.141452976829	-0.0268776058499	0.055132609974	0.0958627878985	-0.0253542035708	0.0868279510801	13.6751935874	21.3492384298	-5.44863484243
11	1.18911304591	0.92699216218	-0.864601201982	4.81338972696	-1.58002809916	6.90664565742	0.0446297053413	-0.0673748835794	0.145702130568	0.180770349382	-0.0568146993698	0.0930318574091	-0.423860152209	0.0820445734148	0.0674999664023	0.0519336612833	-0.00865434066558	0.000977670030467	0.0409038488894	-0.00934634851396	0.0789316878613	10.9432053604	38.5485296045	15.2146175078
12	4.24206364564	2.59267749477	1.32172562938	2.78945330174	-0.353343781749	2.06352612936	-0.00859304200419	-0.567113937447	0.114747224599	0.139593576949	-0.0510634464	0.257778100462	-0.0756459242288	-0.334648325245	0.0574155825527	0.0868869482548	0.00959894080773	0.0231302794354	0.128988812817	-0.0135175530523	0.0631184849496	-1.35820307541	27.901666936	29.3302551962
13	1.34379749506	0.604022011725	0.206898746688	0.771773137741	0.28690247353	0.911125615232	0.010290618409	-0.030057240987	0.0777772636044	0.0371017205164	-0.0266991404965	0.107099337395	-0.0243607728879	-0.0183204100591	0.0285863223305	0.0431606894391	0.00103263071666	0.00524130056892	0.0304126104782	-0.00172169107964	0.0514326582191	-7.49965602982	56.7433430569	27.2195980082
14	3.64111168702	-0.418994080805	-0.0838672500726	1.3282506697	0.261403309935	1.0507230807	0.0346792002894	0.249615449339	0.11421954087	-0.11314602007	-0.0812555526731	0.151611661748	-0.0513856751307	-0.106553654717	0.0336717924757	0.0531933328296	0.00699584413327	-0.0118454810484	0.0503508403723	-6.54523758952E-5	0.06150804359	-12.3098586768	53.3488511234	20.4220134775
15	2.86556018329	-3.24747833001	1.28860894147	8.06406377988	-3.06762495207	2.59574687749	0.0818308022366	0.152747854827	0.249063529765	-0.475516835985	-0.165232844376	-0.0414915628826	-0.0629574750673	0.10968038785	0.083899311743	0.125165981405	-0.0106477786604	-0.0137761168665	0.0752166877246	-0.0114289859376	0.0787628527738	-1.2522710574	64.7009526356	12.6814962849
16	0.526542559719	0.350757079318	-0.422736444337	2.59651288989	-1.22497470112	1.27727971784	0.0210941914262	0.0113083521099	0.0702544416951	-0.176096889172	0.0544850597213	0.218527320537	0.115017415582	-0.0900624606554	-0.0976988950357	0.0579067528772	-0.0178603518273	-0.0152062971531	0.0510885821719	-0.00905489529138	0.0656855250543	-3.50953993252	62.6718898699	24.4021741254
17	4.22327561786	3.17319802875	3.2982232039	3.68511213067	3.19595868394	3.01606376676	0.050024807618	0.0492829636484	-0.174772261184	0.0208886128014	-0.0230883434807	0.0745514420745	0.0681101840646	-0.0196307372551	-0.0403529905714	0.0636673364234	-0.000758805278921	-0.00547251537784	0.0380241625819	-0.00222328897565	0.086810442457	-9.90298019413	39.0059743387	21.2225849212
18	1.83481628278	1.52998383335	0.589362774561	2.6719434221	-1.04690311072	1.78343723349	-0.194355436385	1.70256724987	-0.756412914463	-1.55499270234	0.371192579937	0.151902946059	0.102735420879	0.543022654271	-0.173164974853	0.401994750175	-0.0193688680441	-0.112340145548	0.45511813937	-0.243916856219	0.458179784932	-9.69605182479	41.7437074648	11.0310265695
19	0.594140262981	0.445393560031	-0.150167649463	0.801017307208	-0.264933815036	0.544937895696	0.0244807717347	-0.040684692522	0.0164983804087	0.0595549519732	-0.0175856129013	0.0267631656731	-0.0143553239448	0.00655256743488	-0.00522786196153	0.051099140474	0.00310997343687	-7.37023241794E-6	0.0549151405652	-0.00987669107221	0.0580054051381	-2.53477816216	59.1341178981	28.6780137479
20	0.419388143617	-0.944580345996	1.0402631192	3.82583040229	-4.41015425108	5.83259952066	0.0509860721749	0.0237374405541	0.0233002751233	-0.0638810495832	-0.0978157967268	-0.0223506654184	0.0426822049724	0.121735906872	0.0459077461707	0.0585707097007	-0.0150682445075	-0.00471979882081	0.0485878714782	-0.00771815409117	0.0660301250456	4.48908638476	73.8032721678	20.0428461066
21	0.900864341356	1.30104475687	1.004461225	3.8273158262	1.77368252665	1.73924478864	0.136656595966	-0.111315745159	-0.108270182265	0.336065757796	-0.0777916594097	-0.0841365124695	0.232578442204	-0.0324344864196	-0.0574272541603	0.0846939036368	-0.0101624073278	0.00681325135595	0.0706207978717	0.018054980958	0.0535223609269	-1.50102807603	48.7550772728	35.4822705157
22	1.46261124194	-0.508476742517	0.273955110124	2.34159698574	0.682287348824	0.849227597896	0.00900288488931	0.0127586081516	-0.0409799459912	0.134043006626	-0.0790407844365	-0.00457581702134	0.044689713795	-0.0661164644474	0.0817992683219	0.0500693897471	0.00198470891997	-0.0120869687184	0.040178418898	-0.00135555675979	0.0391882735474	22.8412380284	38.7613673401	60.9171847822
23	1.97219725501	-0.351733450205	-0.217119005418	1.23504873512	-0.339016231771	1.48503160744	-0.0118585681242	0.190527555599	0.0372656908509	0.0254586165015	0.0272661699576	0.160829497953	0.0275106940076	-0.26203941549	-0.0202805978395	0.0504614579514	-0.00278592562099	-0.000799109778811	0.0930480381735	-0.00403662744154	0.0525198060856	11.7717060231	46.0390726052	54.4837023054
24	1.03360490333	-0.560500574855	-1.86579732534	2.46938516348	3.34413993332	6.52400861791	-0.0847495146326	-0.230177932765	0.361065401976	0.107399185685	0.0469137457286	-0.0854956527992	-0.291891282949	0.0740297136364	-0.0698482247912	0.133979383803	0.0268682932691	-0.0530732640754	0.091835229462	-0.044620201811	0.126533253336	24.5188722926	55.4870391263	67.6805519577
25	0.930811677128	-0.0385729349007	-0.215746179391	3.09166737658	2.5471722616	4.45870648763	-0.0324715417565	-0.125718070159	0.0673404515271	0.121871490166	-0.046107074262	0.00917239131897	-0.0844939991114	-0.142571961204	0.0511853168997	0.0718349751638	0.0187399328692	-0.0144376702223	0.0538030308695	-0.00432856269265	0.0501710484206	22.7696576107	44.1433240429	65.4686893817
26	2.30378609563	-1.98532600536	2.01747546056	3.07393663183	-2.91047564446	3.9653207881	0.0350420490866	0.181795857947	0.19590039452	-0.107512970572	-0.0875985745129	0.0115257121414	-0.0596782925913	0.0228561780532	0.0343654280912	0.0770256786382	0.0157087463161	-0.00278782572024	0.110479119843	0.00643240854994	0.074066549875	15.8645458148	51.7180087559	39.7555365677
27	1.50478927574	0.496242736933	-0.430857841352	3.78917663931	-1.71874896261	2.33679259989	0.00627607802827	0.137807801491	0.0904519934091	-0.123627765545	-0.0574660377753	-0.048291510181	0.0203488991978	0.0294832307518	0.0423865046627	0.039743126534	0.0097507892616	0.00282930105084	0.0728692086487	0.000553877830602	0.0361222459252	20.1706550092	44.981380352	49.9061699614
28	1.01360989544	0.917811306491	1.24829730971	7.92259173053	7.51320141837	8.26609448591	-0.0886622371114	-0.10599396578	0.0222722631389	0.176194049162	0.0715768665519	-0.103649337697	0.0781960063431	0.0451055814734	-0.023617285053	0.0856218062885	0.0177999627089	-0.0140184511897	0.0461342216207	0.00985888221688	0.0513182759532	26.8830460837	39.1837228231	66.4318891091
29	0.485955838374	-0.373865516241	-0.601928264777	5.94797973925	4.46013616597	3.6492502718	-0.0457226885408	-0.108825596239	0.110173094185	-0.130283808871	0.0341850004201	-0.216725402223	-0.329518953573	0.0778905296845	-0.142688785576	0.211144214352	0.031860992866	-0.0887855025865	0.0960485719354	-0.0345961284664	0.103161107392	30.5789602643	46.4795220812	76.1270783014
30	1.30956924166	-1.76558766313	1.72616999787	2.59845134198	-2.03300327552	3.49543381572	0.164622513619	0.0741555267595	-0.1936651266	-0.215610727411	-0.00294116743663	0.210905749575	0.354926386159	-0.115645638107	-0.144979491952	0.104601543555	-0.0124276242221	-0.00168733704216	0.0782446180135	-0.00527314265085	0.0828560403217	22.5304684292	33.8056648298	49.3587803149
31	0.923804117168	-0.358139876638	-0.039322351551	0.862401003575	0.268324310271	0.67108348271	-0.0185587606217	0.0256710919567	-0.0132558732069	0.00931946918983	0.000431822136441	0.0235200012964	0.0232777453238	-0.00734352380756	0.0209721107496	0.0453870732755	-0.00278436957331	0.00220361424226	0.0414193694839	0.00173036998725	0.0334221123364	9.5672065885	11.6150882562	43.9598346847
32	2.36028314416	0.756581518586	0.309661098868	1.26448455118	0.143280105138	0.978975340018	-0.0124181820648	-0.20332643017	-0.0936839034769	0.124509652894	-0.0264354336736	0.109166342862	0.03550903421	-0.108708479767	0.0240965580298	0.0514487487081	0.000276072420827	0.0188523153537	0.0513421743688	0.00276898130433	0.0417604236324	4.9484471308	14.273025004	50.3900065145
33	3.04628434221	1.03882122005	-0.649322922724	4.30303459156	-1.53310249112	2.94805564548	0.114629327768	-0.290484922503	-0.347182584922	0.3497358027	-0.186403897463	-0.0575311303986	0.233457813596	0.118169354019	0.0950023241487	0.120448340852	0.0078823066501	-0.00871651113064	0.083347062825	0.0149697509439	0.0748859377398	16.8473040483	3.76891067206	57.713522627
34	0.951547793765	-0.73964039779	0.498887474097	1.09014027523	0.0075465229129	0.519283593513	-0.0152060103576	-0.0530095546534	-0.0902003113301	0.191213459965	0.0373896004739	0.0838029517984	0.00500689969873	-0.00435483730596	-0.0319278695428	0.043781248367	0.0104339258802	0.0159905202165	0.0457138904256	-0.00355401905412	0.0433249160837	14.3564452982	5.64886719635	46.1999947181
35	3.98738824541	-2.86927537331	-3.44811690537	3.58627822888	3.54985663528	4.10894451341	0.0591570865739	-0.0570990009985	0.193944089772	-0.0515575255971	-0.0117831802422	0.044080278202	-0.154497155925	-0.0283338032614	-0.0441562406393	0.0656528023921	0.00364706868052	0.00487478076415	0.0385172849183	0.00197089618521	0.0783266718144	7.0506648239	28.6038635399	49.5841055992
36	5.57696989126	-2.16009700375	-0.272065293401	5.71812798965	0.803581168426	4.12781339316	-0.118301475802	-1.52004741187	0.384983768194	1.22223331927	0.364533247033	0.201162671683	-0.425097518278	0.30636065086	-0.212806279815	0.405321441083	0.0508808261654	0.048628164833	0.287020969731	-0.044286417529	0.251229432473	7.33335440551	26.0987421192	60.0131856159
37	1.7562540418	-0.604096134089	0.571812173632	1.34894273779	0.586933233553	2.98371362675	-0.0198675155335	0.0240720190214	0.0181449157846	-0.128337890785	-0.00730514521477	-0.0424430073672	-0.076293275674	-0.0419601480279	0.0239199734628	0.0476834889715	-0.00491271452426	0.0126142127109	0.0245523626551	0.00237072500132	0.041928340864	8.69070457838	16.9870801733	41.361991486
38	0.896375308612	-0.491073515649	0.678896690783	3.61487509526	-3.050431054	3.91797134851	-0.0417038329404	-0.0127029800124	-0.109581740889	0.0184923056346	-0.0209028865556	-0.095858040511	0.101000084259	0.09690568592	0.0591655770995	0.0436247018127	0.0171054525927	0.0167646744064	0.0571668746326	-0.00187245156088	0.0559302247262	19.4796056306	3.35056957156	42.2685977552
39	0.0627180353519	-0.12768361844	0.501582795275	5.36981142938	-5.60293526151	6.56915573666	-0.0313831065805	0.0965354668445	0.0319070650461	0.0845235902918	-0.240439234399	-0.346465078861	-0.0459202021817	0.135393383753	0.278552666884	0.0677284075452	0.0260556518056	0.00435326725303	0.0927143778511	0.0186735155219	0.118268029452	22.8495494073	-5.81423912627	50.1993988721
40	0.415291729639	-0.235385493353	-0.8017794939	5.33908274992	0.245673287431	1.84171536684	0.119471806257	0.150512398265	0.0927547623021	-0.25681459371	-0.144360135526	-0.0836363345452	-0.0391477617022	-0.110254968843	0.0179923335717	0.0248243988687	0.0179563076461	0.00479631494409	0.0832807477857	0.0218457674493	0.0698441498189	19.6336294477	13.4621136106	30.9569255495
41	4.74448539885	1.15144870463	-2.75672712788	1.61933699243	0.509195400229	2.61709310442	0.100212522722	0.17165437529	0.736103268943	-0.202830389894	-0.0015374543122	0.361146716066	-0.219700348183	-0.262180736833	-0.0657940084402	0.103614187341	0.0204636525325	-0.0144542781454	0.0813069631098	0.0101159493965	0.189461033081	7.0412234145	27.7967976961	41.1519885852

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 21 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 22 through 36 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 37 through 56 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 57 through 77 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 78 through 96 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 97 through 111 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 112 through 126 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 127 through 137 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 138 through 149 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 150 through 162 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 163 through 172 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 173 through 181 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 2 through 36 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 37 through 56 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 57 through 77 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 78 through 96 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 97 through 111 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 112 through 128 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 129 through 149 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 150 through 162 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 163 through 180 )
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 1 through 21 )
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 22 through 56 )
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 57 through 77 )
25	X-RAY DIFFRACTION	25	chain 'B' and (resid 78 through 96 )
26	X-RAY DIFFRACTION	26	chain 'B' and (resid 97 through 121 )
27	X-RAY DIFFRACTION	27	chain 'B' and (resid 122 through 137 )
28	X-RAY DIFFRACTION	28	chain 'B' and (resid 138 through 149 )
29	X-RAY DIFFRACTION	29	chain 'B' and (resid 150 through 162 )
30	X-RAY DIFFRACTION	30	chain 'B' and (resid 163 through 181 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 2 through 36 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 37 through 56 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 57 through 76 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 77 through 96 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 97 through 111 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 112 through 128 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 129 through 137 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 138 through 149 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 150 through 162 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 163 through 172 )
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 173 through 181 )

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