PDB-7ljn: Structure of the Bradyrhizobium diazoefficiens CD-NTase CdnG in c...

ID or keywords:

Entry

Database: PDB / ID: 7ljn

Title

Structure of the Bradyrhizobium diazoefficiens CD-NTase CdnG in complex with GTP

Components

CD-NTase

Keywords

TRANSFERASE / CD-NTase / CBASS

Function / homology

Function and homology information

diadenylate cyclase / nucleotide metabolic process / nucleotidyltransferase activity / defense response to virus / GTP binding / ATP binding / metal ion binding
Similarity search - Function

Biological species

Bradyrhizobium diazoefficiens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.6 Å

Authors

Govande, A. / Lowey, B. / Eaglesham, J.B. / Whiteley, A.T. / Kranzusch, P.J.

Citation

Journal: Cell Rep / Year: 2021
Title: Molecular basis of CD-NTase nucleotide selection in CBASS anti-phage defense.
Authors: Govande, A.A. / Duncan-Lowey, B. / Eaglesham, J.B. / Whiteley, A.T. / Kranzusch, P.J.

History

Deposition	Jan 29, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 2, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jul 14, 2021	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Mar 6, 2024	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3	Apr 3, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7ljn.cif.gz	707.5 KB	Display	PDBx/mmCIF format
PDB format	pdb7ljn.ent.gz	478 KB	Display	PDB format
PDBx/mmJSON format	7ljn.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/lj/7ljn ftp://data.pdbj.org/pub/pdb/validation_reports/lj/7ljn	HTTPS FTP

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Related structure data

Related structure data	7ljlC 7ljmC 7ljoC C: citing same article (ref.)
Similar structure data	6ubw-d 7ljn-4 2r7i-1 5i3r-2 4nj3-d 3bhh-4 5qcx-1 6zgw-1 3ceg-2 5yib-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

7ljlC

7ljmC

7ljoC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: CD-NTase

B: CD-NTase

C: CD-NTase

D: CD-NTase

hetero molecules

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

1

A: CD-NTase

hetero molecules

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

2

B: CD-NTase

hetero molecules

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

3

C: CD-NTase

hetero molecules

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

4

D: CD-NTase

hetero molecules

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

Unit cell

Length a, b, c (Å)	111.996, 68.687, 112.432
Angle α, β, γ (deg.)	90.000, 108.405, 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

#1: Protein	CD-NTase Mass: 46288.293 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bradyrhizobium diazoefficiens (bacteria) Gene: blr0072 / Production host: Escherichia coli (E. coli) / References: UniProt: Q89Y83
#2: Chemical	ChemComp-GTP / GUANOSINE-5'-TRIPHOSPHATE Mass: 523.180 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₄P₃ / Feature type: SUBJECT OF INVESTIGATION / Comment: GTP, energy-carrying molecule*YM
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2038 / 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: 2.21 Å³/Da / Density % sol: 44.45 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop Details: 0.032 M Sodium Citrate pH 7.0, 0.1 M HEPES pH 7.0, 10% w/v PEG-5000 MME

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9792 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Feb 16, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 1.6→37.94 Å / Num. obs: 212025 / % possible obs: 99 % / Redundancy: 3.4 % / B_iso Wilson estimate: 17.42 Å² / CC_1/2: 0.995 / R_pim(I) all: 0.045 / Net I/σ(I): 9.1
Reflection shell	Resolution: 1.6→1.63 Å / Mean I/σ(I) obs: 2.7 / Num. unique obs: 9553 / CC_1/2: 0.761 / R_pim(I) all: 0.326

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Processing

Software

Name	Version	Classification
PHENIX	1.18.2_3874	refinement
XDS		data reduction
Aimless		data scaling
AutoSol		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: in-house model of the selenomethionine substituted protein, determined using SAD phasing

Resolution: 1.6→37.94 Å / SU ML: 0.165 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.5361
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2176	2018	0.95 %
R_work	0.1972	209960	-
obs	0.1974	211978	98.92 %

Solvent computation

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

Displacement parameters

B_iso mean: 23.75 Å²

Refinement step

Cycle: LAST / Resolution: 1.6→37.94 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10660	0	132	2038	12830

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0056	11037
X-RAY DIFFRACTION	f_angle_d	0.8564	15042
X-RAY DIFFRACTION	f_chiral_restr	0.05	1653
X-RAY DIFFRACTION	f_plane_restr	0.0061	1967
X-RAY DIFFRACTION	f_dihedral_angle_d	21.8998	4170

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 (%)
1.6-1.64	0.2704	134	0.2294	14017	X-RAY DIFFRACTION	93.36
1.64-1.68	0.241	141	0.219	15033	X-RAY DIFFRACTION	99.58
1.68-1.73	0.2353	147	0.2246	15003	X-RAY DIFFRACTION	99.52
1.73-1.79	0.2357	142	0.2109	14983	X-RAY DIFFRACTION	99.25
1.79-1.85	0.2271	148	0.2018	15036	X-RAY DIFFRACTION	99.22
1.85-1.93	0.2143	142	0.1949	15024	X-RAY DIFFRACTION	99.59
1.93-2.01	0.217	144	0.1994	15015	X-RAY DIFFRACTION	99.53
2.01-2.12	0.2064	145	0.1992	15020	X-RAY DIFFRACTION	99.16
2.12-2.25	0.228	145	0.1956	15010	X-RAY DIFFRACTION	99.21
2.25-2.43	0.2368	147	0.1997	15121	X-RAY DIFFRACTION	99.6
2.43-2.67	0.2167	143	0.205	15067	X-RAY DIFFRACTION	99.22
2.67-3.06	0.217	145	0.2025	15089	X-RAY DIFFRACTION	99.13
3.06-3.85	0.2209	145	0.1879	15211	X-RAY DIFFRACTION	99.6
3.85-37.94	0.1907	150	0.1834	15331	X-RAY DIFFRACTION	98.82

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	0.105691885254	0.024735587162	0.0093283404142	0.0637442088291	0.102703961915	0.152100599637	-0.0600694061702	-0.124705279553	0.165683240448	0.206969228315	-0.0350804807617	-0.131678753216	-0.159841891852	-0.0553457609071	-0.0292644483953	0.176513161914	0.0102667010917	-0.0376282114681	0.130500443347	-0.0253033645871	0.203918008346	-15.4103419717	25.2420774197	-2.49229754368
2	0.185550363575	-0.0253684019645	-0.0184333029335	0.11333842308	0.00619885981384	-0.00657174487038	0.110445451436	0.144193102019	0.102306958076	0.0304146559819	-0.0622398196285	-0.457256828092	-0.0344580991102	0.225250805077	-0.00870231523919	0.158449080057	0.0252195616984	-0.0135049946857	0.165271530555	0.000428927228855	0.159972398002	-6.37577773579	-1.6683541098	-3.40678837275
3	0.14878956054	-0.085026713873	0.290984419878	0.230870955975	0.00913050179621	0.585951995451	0.0560700718189	0.0536794356022	-0.0345979378907	0.00832220222533	0.0170245046616	-0.0672373282934	-0.0231725677626	0.0789902315595	0.106611540605	0.0913393146401	0.0178161651598	-0.0021258834545	0.124351399585	-4.56198547202E-5	0.131669438737	-12.5890160546	-1.49614606925	-8.78615129592
4	0.162713901987	-0.048300631281	0.0691186340892	0.748611236927	0.55675626211	0.617340022148	0.0698789613855	-0.0145989575667	-0.082723026132	0.0708589853045	-0.085179880468	0.0459075456326	0.0806937361486	-0.126048994772	0.00600810378176	0.120702847316	-0.00993912901878	0.00102734265865	0.133075973054	-0.0214324375459	0.122805519984	-15.8186331502	-7.30410655587	-11.2314411174
5	0.274330096502	-0.302512563232	-0.0153366890313	0.350443621617	-0.0924825380339	0.379215451657	0.0389700946424	0.0476457232707	0.0198452829518	-0.193990451119	-0.134981035231	0.0800167693497	-0.0254982107255	0.000519147424824	-0.0398056846795	0.12412561424	0.00481696113971	-0.00136141684275	0.152987461444	-0.0072398265336	0.13419397428	-15.2922390373	4.07251537745	-20.9001053938
6	0.536606504585	0.13443119958	0.473535130631	0.263285992641	-0.0263730679434	0.380622297816	-0.0291839757187	0.061915273205	0.126170952514	-0.0366514612529	-0.150809568858	-0.0522456296198	-0.0369833538619	0.122334657722	-0.000211084282117	0.161285495508	-0.0265136478656	-0.0259872049709	0.182014082153	0.0178553270642	0.204164148153	-2.73856104669	20.5182486873	-2.81443795568
7	0.348112569485	-0.292355274584	0.00515798752091	0.246503110645	0.254771455353	0.493009921418	-0.0352817610202	0.0302220435622	0.159007820256	0.0399114709292	0.0318242901779	0.0264299001557	-0.0727868194387	0.000400769846196	-0.0145930466025	0.121109307863	-0.00370999437296	-0.00753607157098	0.11712959378	0.00763459394936	0.131764230156	-22.7641018238	15.8199225475	-13.1033601788
8	0.222967649484	-0.0337109872153	-0.107676639483	0.173997528664	0.065912950464	0.363621417908	-0.164774608642	0.175228394782	0.0723833371126	-0.0881792585919	0.187163658273	0.0261786245128	-0.184937036256	0.167898917808	0.0297594335928	0.160109813964	-0.030019228582	-0.0188138079391	0.108168726414	0.0430968427141	0.164711246182	-27.23020535	22.5483624352	-21.0734790458
9	0.483629414617	-0.143566740833	-0.220287431718	0.175117767086	0.10391836108	0.0882229101991	0.0711852762765	0.351369547713	0.0150917546028	-0.118735193409	0.0218192726055	0.0731006290463	0.111184990042	-0.103425773436	0.00149377875526	0.142098637756	0.00629902512272	-0.0156963941986	0.169060162713	-0.00784711900554	0.146608033853	-26.0789073544	7.02297063947	-25.1264553781
10	0.203520638486	-0.0431563873571	-0.0493584600488	0.117188359888	0.109932888497	0.344266263794	-0.123753098416	0.143766512694	0.184901445303	-0.191736622268	0.123877284402	-0.152144925589	-0.237588313189	0.00343119348877	-0.00261360831953	0.142790441262	0.0122245548068	0.00623814059232	0.131238311401	0.0421566045084	0.18967975487	-32.7551390162	22.164574511	-14.5322359638
11	0.339996326415	0.233369010333	-0.082350067686	0.197007819279	-0.0252211292066	0.268751770933	-0.111390561483	-0.519868546839	0.609864113098	0.584568978946	0.131504727345	0.0375924195977	-0.842867029651	0.0630381090015	0.0131027068375	0.425890458117	0.0351122022432	-0.0256173152389	0.231822777574	-0.118369551463	0.314540005315	-24.9356705468	26.73705397	2.4791153924
12	0.588316881119	0.131790769392	0.119716881322	0.694034131302	0.100849745671	0.648862897224	0.0793019687949	0.00981232979209	0.165791873302	-0.0604164419365	-0.104526825414	0.275795501691	-0.103524241892	-0.0593437475794	-0.0450829353378	0.086743580185	-0.00883249926068	-0.00242198265277	0.138068377212	-0.00892719112461	0.134340489425	-27.2744710221	43.1908816027	-50.4188700216
13	0.236693085792	0.0498889253532	0.315641948341	0.357127720543	0.516608074864	0.565928174005	0.0818662236613	-0.0399991176653	-0.0695644165029	0.0870126596113	-0.0283136726341	0.00625333818462	0.095821399554	-0.0990255214696	0.115955739496	0.131998127859	-0.0117707633775	-0.00535162905157	0.126512102146	0.00550940811906	0.132255823583	-25.0747625749	29.8037934075	-43.54554757
14	0.109600450451	0.0911421745586	0.0954587191741	0.196033503345	-0.108055338252	0.291262034189	0.0735749844302	0.113067821495	-0.097753323206	-0.191993982903	-0.0510583751651	-0.115268706146	0.370077293837	0.356100317284	-0.00531958033305	0.190368454344	0.0227802697482	-0.00654112141415	0.166293801934	-0.00708936639661	0.165354151573	-19.6298506778	23.5702401365	-48.8686535622
15	0.277457764785	-0.0926963968691	0.59113445644	0.253859724262	-0.252931280205	1.42754498343	0.0943947800603	-0.0415394200132	-0.111952848883	-0.0533588285492	0.0257254065837	-0.0332654434256	0.111934477035	0.19684496871	0.345383952784	0.0946419580684	-0.0114271994344	-0.000489804046939	0.106793272648	0.0220415114013	0.119034566515	-25.1640621657	28.8051994017	-35.9339980008
16	0.0397107241331	-0.00554137043123	0.191390010122	0.166925512465	0.148718616468	0.562780980534	-0.00895078075513	-0.0629886396847	-0.0377089366493	0.0495461419105	0.0491879932181	0.072158732464	-0.00445672047949	-0.0101982185521	0.00799888941141	0.1279175556	0.0149785413973	0.0106619470101	0.129106181992	0.00368498849989	0.140091140154	-22.3652329744	36.1360405477	-32.9535651004
17	0.345317699457	-0.117874212793	0.226299663651	0.205814711743	0.0597724072654	0.224853517266	-0.0336419673049	-0.0320958221986	0.208237891761	-0.159566098465	-0.178421223048	0.102611496239	-0.364723623842	-0.338423732853	-0.0791065916137	0.17783168451	0.0772633507767	-0.0339100247541	0.187146762052	-0.0291520521387	0.177452366302	-35.6589631865	53.6415643854	-49.5392957097
18	0.243865408261	0.147433014268	0.139669134046	0.369225234819	-0.529080464207	0.934569558209	-0.000825317787486	-0.0350622542667	0.0730704379698	-0.0101031129012	0.0138147965273	0.0249950940124	-0.10788454458	0.0315634723774	0.022599821427	0.106534972666	0.0152938703045	-0.00712332780731	0.0902147544713	-0.0124711062842	0.105332356601	-15.1947839452	48.7645915479	-40.0379418149
19	0.192606478878	-0.17250331346	0.0518000063827	0.275710913755	0.0174610794637	0.457808281978	-0.269261842989	-0.14494359176	0.399948189068	0.168178056216	0.087030634986	-0.137907138728	-0.515058562797	0.0780409551716	-0.0234049840761	0.17550748664	-0.00138933541342	-0.014824039644	0.131071401716	-0.0361863918521	0.157481537942	-10.9642716517	55.1764347025	-31.889511901
20	0.0898158304906	0.108746938347	-0.0622269535952	0.258582868364	-0.217460009182	0.185112582543	-0.100213290123	-0.286383263604	-0.154598440993	0.190486500451	0.0879575191496	-0.156227040381	0.210988615643	0.192713112114	0.00378769589144	0.128328618023	0.00575213891933	-0.0047271290807	0.164995723807	-0.0179340747765	0.156895341784	-11.4169666984	39.0329271538	-28.6106456872
21	0.739093174535	0.184248488914	-0.444217882074	0.644999412667	0.348322422175	0.932246217509	-0.057104286631	0.194449858675	0.294808918705	-0.199909890262	0.0845724813775	-0.0279275656298	-0.663242853128	0.325351595958	0.00471091401258	0.271301968172	-0.0471715559945	0.00626880024298	0.157562968416	0.026319037085	0.228246817853	-10.0366450174	57.3543315512	-47.4850173676
22	2.86294560989	-0.886195758266	0.215597289485	4.03847210767	3.30122834639	3.91349027366	0.146161201756	-0.15859042442	-0.294034363126	0.534463027916	-0.128365844339	0.238781817081	0.687711507864	0.0378770450754	-1.65645639119	0.169242892588	0.0223910484211	-0.029722212995	0.136797760091	0.0234075607632	0.114483543315	-53.1170985183	-9.91491324188	-15.4960119521
23	1.04310998346	-0.16405293972	0.530160003947	0.591396955871	-0.266274500511	0.0791861625948	-0.0561695169657	-0.0421390594284	0.0938720616855	0.019243271325	0.000396100347352	-0.0563056825701	-0.0895491291517	-0.00857517899169	-0.0306481277852	0.135610410369	0.0300618575697	0.0133305804844	0.141488867255	-0.00726915755026	0.116114130367	-60.2959236598	20.1169438972	-15.7364973798
24	1.06711533512	-0.385533769875	0.523061850095	1.64289034995	-0.166810577347	0.763251915756	0.0677236613392	-0.156289637488	-0.0965939456064	0.104347494669	-0.0337577817428	0.0223230134215	0.0804104714729	-0.11059140077	0.0543755112124	0.108098491915	-0.0285367173009	0.0138296229403	0.105318578726	0.00211569273639	0.0665957173818	-63.4751042466	2.48688522967	-11.9608178076
25	2.81323502362	-0.929410437435	0.681969063664	1.81418931044	0.585681277861	2.2172282381	-0.0362604085215	0.0694674293082	0.039006069367	-0.0428333355629	-0.0023383042004	-0.117691894392	0.0949322399749	0.0536019573263	-0.0917109540043	0.114211019806	0.00659728342987	0.000108902649184	0.11382488743	0.00117328240795	0.117128953077	-60.8103682304	-0.62437719231	-25.988328335
26	0.50733818887	0.344607969357	0.0262578547991	0.530005553533	0.377926577242	0.210121435061	-0.120556935812	0.035917524797	0.0434441833852	-0.0659442951366	0.0550955685069	-0.0208846605991	-0.0132992857473	-0.229010757599	-0.00196267636733	0.176342714088	-0.0131016329205	0.00475065646119	0.149294872657	0.00386967708116	0.121731114873	-69.2061492485	0.636290792074	-32.7572209414
27	0.601461061644	-0.0642333723847	0.113312056391	0.360505228027	0.155410495823	0.542217183876	-0.0351831305154	0.0639391084324	-0.114821957973	-0.0519520957407	0.0987939922116	-0.00166220443259	0.328538767497	-0.0882878671592	-0.018921442083	0.188945890119	-0.0084844464264	0.0348928527594	0.182994253468	-0.0181094511929	0.183531038095	-58.940913972	-6.95674871437	-35.7563810321
28	4.6043233931	3.29752006195	1.12785466006	3.85119831725	3.12566186249	5.00021035687	-0.0912178454619	-0.634006610376	-1.22347355102	0.320200845976	0.159209673006	-0.917720074703	0.835432485988	0.62675346473	0.484941383454	-0.0140571232176	0.045526543573	0.127360298711	0.185038242215	0.0251120879068	0.253647654991	-45.5820139605	-9.38952708674	-24.0397628606
29	0.227942958773	-0.0835475673088	0.0466294945724	0.281612741428	0.191602404447	0.859918186173	-0.0304222408483	0.0821403953139	-0.0829373027082	-0.255280645601	-0.0273313147976	-0.117564653705	0.18804433389	0.091935839458	-0.00969177437519	0.125870796547	0.00107278059328	0.00585172280047	0.155186178842	-0.00485158975781	0.104880058843	17.3772131973	38.8399425916	-41.9092888821
30	0.244427838678	0.213380796639	-0.0165351749779	0.31695484991	-0.169201329153	0.0462993524456	-0.0712455843501	0.0978157137643	0.0490972373135	0.0126814577284	-0.0409882917669	-0.219572286761	-0.110939447225	0.142583521968	-4.77508237859E-5	0.190856779318	-0.0431976758701	-0.0205223122473	0.138815986836	0.0364421080547	0.125378866834	25.9087380583	58.5783081735	-41.4467937745
31	0.174252074509	-0.187985597603	0.145356357104	0.270426093032	0.000734838498926	0.112343771965	-0.0234504062135	0.0373711547316	0.130678311193	0.0951463491261	-0.0377057365346	0.0484149234312	-0.141028467619	-0.0280217951968	-0.0764661722178	0.143497549372	-0.016627572975	0.0132303797268	0.167447838292	0.020460676603	0.170205842172	20.656374184	50.0939233329	-34.7685525208
32	0.418550587414	0.145413369404	0.365162148081	0.16614039972	-0.0138374743331	0.235857443147	-0.11732757773	-0.396716839801	0.282463816838	0.154005831233	-0.0448829180723	0.216563154246	-0.195165763987	-0.453217306434	-0.00802032451372	0.207398470316	0.0134746790372	-0.012785737845	0.191360314089	-0.0136249321151	0.186689562273	16.2053601045	60.1734235443	-34.2654390514
33	0.510131229264	-0.111426571112	0.147335297803	0.51603768094	0.446899313349	0.8705234431	-0.17084475816	-0.0707041079802	-0.0363414601465	-0.0817512621297	0.098546802545	0.0664763237081	-0.113408424593	-0.0641413672554	-0.888303136706	0.132009976152	-0.0268459970247	0.00695227192094	0.0814593163668	0.0152069685362	0.0964081027498	30.2992760858	54.9739186098	-35.394792203
34	0.153751013548	-0.0235305136415	0.195319100513	0.259115878531	0.0029072320398	0.166011430876	-0.025955094781	0.0202189718374	-0.0307102215775	0.0968133153731	-0.0401176162263	0.0576065963076	0.0735457792367	-0.0654926155485	-0.0640236282912	0.159194729091	0.0057146968976	0.00514521491871	0.149397005026	-0.0156083792642	0.119891360054	32.2413686352	47.6929797863	-31.8013774561
35	0.253264739182	-0.1072554285	0.360187497468	0.19927560592	0.0851064730086	0.474006358676	0.152395294261	0.404864643232	-0.288230640753	-0.148010722496	-0.071368315158	-0.00563130758371	0.203218975582	0.147625289279	0.0649952149577	0.183991387761	0.0386730923271	-0.0150703614565	0.24389046378	-0.0633198027334	0.138119384996	20.7068647733	30.0331153954	-49.6936906782
36	0.703824231299	0.529723080431	0.1119723977	0.381810300005	-0.151673942227	0.409122387801	-0.0249275127848	-0.00724515988803	-0.0389977615723	-0.0261770470455	-0.000896693164273	-0.0071030134166	0.0990879146493	0.0256679826461	-0.0304101859891	0.109758731935	0.0117592172375	0.00372234612474	0.12287074409	-0.00591583640938	0.101315027984	23.2944923656	35.0476040318	-27.2297281474
37	0.31765447542	-0.0115459395538	-0.0434208484987	0.165131018609	0.16840410411	0.249527215337	0.0481167236635	-0.166231964834	-0.233406311631	0.148482519979	0.0826586621479	-0.0437408750595	0.414523633717	0.0686323820204	0.00625916597854	0.17717633013	0.039806897892	0.000148938205846	0.138262574288	0.0108641678412	0.141651707559	29.6132716614	28.7185742977	-20.6033410694
38	0.0312008568534	0.0127880470616	0.0108108336683	0.249204517463	0.127003411986	0.320846374239	0.109392765714	-0.303508550287	0.293994257804	0.13331326785	0.0389650603128	-0.0772539557258	-0.239779140454	0.280300262752	0.0835264759451	0.166932352814	-0.00718108436502	-0.00685857421225	0.178688254619	-0.0018056535673	0.12766108476	32.8371398145	44.8497273974	-20.0169783014
39	0.194071566034	0.0879821253912	0.0645906843548	0.0796286792808	-0.0198335655221	0.252259702982	0.0718495950094	-0.138983322013	-0.200956817662	0.206497926736	-0.00604446102316	-0.0860672328584	0.240265828766	0.0454284349799	0.00424821214588	0.169642037972	0.00343199959246	0.00689999405146	0.182735408368	0.0286266615632	0.155968307527	21.6160931694	29.3479270558	-16.7023159293
40	0.258055715815	0.218225396011	0.0685245680075	0.33136859786	-0.10585787741	0.397324640609	0.0125128072594	0.165601793205	-0.570633020172	-0.414485814077	0.101031788801	0.456883758189	0.546842740969	-0.217629965628	0.00331289675923	0.309911866969	-0.0664634436113	-0.0221149144431	0.255664623151	0.0189310249059	0.383563746838	8.67846690522	23.5381059234	-30.5849225771

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 15 through 35 )	A	A	15 - 35	1 - 21
2	2	chain 'A' and (resid 36 through 53 )	A	A	36 - 53	22 - 39
3	3	chain 'A' and (resid 54 through 87 )	A	A	54 - 87	40 - 73
4	4	chain 'A' and (resid 88 through 153 )	A	A	88 - 153	74 - 139
5	5	chain 'A' and (resid 154 through 189 )	A	A	154 - 189	140 - 168
6	6	chain 'A' and (resid 190 through 226 )	A	A	190 - 226	169 - 205
7	7	chain 'A' and (resid 227 through 269 )	A	A	227 - 269	206 - 248
8	8	chain 'A' and (resid 270 through 291 )	A	A	270 - 291	249 - 270
9	9	chain 'A' and (resid 292 through 314 )	A	A	292 - 314	271 - 293
10	10	chain 'A' and (resid 315 through 336 )	A	A	315 - 336	294 - 315
11	11	chain 'A' and (resid 337 through 367 )	A	A	337 - 367	316 - 342
12	12	chain 'B' and (resid 19 through 53 )	B	B	19 - 53	1 - 35
13	13	chain 'B' and (resid 54 through 102 )	B	B	54 - 102	36 - 84
14	14	chain 'B' and (resid 103 through 136 )	B	B	103 - 136	85 - 118
15	15	chain 'B' and (resid 137 through 153 )	B	B	137 - 153	119 - 135
16	16	chain 'B' and (resid 154 through 189 )	B	B	154 - 189	136 - 164
17	17	chain 'B' and (resid 190 through 226 )	B	B	190 - 226	165 - 201
18	18	chain 'B' and (resid 227 through 269 )	B	B	227 - 269	202 - 244
19	19	chain 'B' and (resid 270 through 291 )	B	B	270 - 291	245 - 266
20	20	chain 'B' and (resid 292 through 314 )	B	B	292 - 314	267 - 289
21	21	chain 'B' and (resid 315 through 367 )	B	B	315 - 367	290 - 335
22	22	chain 'C' and (resid 15 through 35 )	C	C	15 - 35	1 - 21
23	23	chain 'C' and (resid 36 through 153 )	C	C	36 - 153	22 - 139
24	24	chain 'C' and (resid 154 through 226 )	C	C	154 - 226	140 - 206
25	25	chain 'C' and (resid 227 through 269 )	C	C	227 - 269	207 - 249
26	26	chain 'C' and (resid 270 through 314 )	C	C	270 - 314	250 - 294
27	27	chain 'C' and (resid 315 through 336 )	C	C	315 - 336	295 - 316
28	28	chain 'C' and (resid 337 through 364 )	C	C	337 - 364	317 - 337
29	29	chain 'D' and (resid 16 through 53 )	D	D	16 - 53	1 - 38
30	30	chain 'D' and (resid 54 through 75 )	D	D	54 - 75	39 - 60
31	31	chain 'D' and (resid 76 through 102 )	D	D	76 - 102	61 - 87
32	32	chain 'D' and (resid 103 through 136 )	D	D	103 - 136	88 - 121
33	33	chain 'D' and (resid 137 through 153 )	D	D	137 - 153	122 - 138
34	34	chain 'D' and (resid 154 through 189 )	D	D	154 - 189	139 - 167
35	35	chain 'D' and (resid 190 through 226 )	D	D	190 - 226	168 - 204
36	36	chain 'D' and (resid 227 through 269 )	D	D	227 - 269	205 - 247
37	37	chain 'D' and (resid 270 through 291 )	D	D	270 - 291	248 - 269
38	38	chain 'D' and (resid 292 through 314 )	D	D	292 - 314	270 - 292
39	39	chain 'D' and (resid 315 through 335 )	D	D	315 - 335	293 - 313
40	40	chain 'D' and (resid 336 through 367 )	D	D	336 - 367	314 - 339

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