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- PDB-6tug: Enterococcus italicus Csm6 bound to cyclic hexa-2'-fluoro-hexa-dAMP -

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Open data

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Basic information

Entry

Database: PDB / ID: 6tug

Title

Enterococcus italicus Csm6 bound to cyclic hexa-2'-fluoro-hexa-dAMP

Components

CRISPR system endoribonuclease Csm6

Keywords

RNA BINDING PROTEIN / CRISPR / cyclic oligoadenylate / RNase / nuclease

Function / homology

CRISPR-associated protein Csm6 / Cas_Csm6 HEPN domain / endonuclease activity / defense response to virus / Hydrolases; Acting on ester bonds / Chem-AF2 / CRISPR system endoribonuclease Csm6

Function and homology information

Biological species

Enterococcus italicus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SIRAS / Resolution: 2.42 Å

Authors

Garcia-Doval, C. / Jinek, M.

Funding support

European Union,

Switzerland,

United States, 3items

Organization	Grant number	Country
European Research Council (ERC)	ERC-CoG-820152	European Union
Swiss National Science Foundation	205321_169612	Switzerland
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	DP1GM128184	United States

Citation

Journal: Nat Commun / Year: 2020
Title: Activation and self-inactivation mechanisms of the cyclic oligoadenylate-dependent CRISPR ribonuclease Csm6.
Authors: Garcia-Doval, C. / Schwede, F. / Berk, C. / Rostol, J.T. / Niewoehner, O. / Tejero, O. / Hall, J. / Marraffini, L.A. / Jinek, M.

History

Deposition	Jan 7, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 26, 2020	Provider: repository / Type: Initial release
Revision 1.1	Apr 22, 2020	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	May 15, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / software / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _software.name / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	6tug.cif.gz	2.3 MB	Display	PDBx/mmCIF format
PDB format	pdb6tug.ent.gz	1.6 MB	Display	PDB format
PDBx/mmJSON format	6tug.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6tug_validation.pdf.gz	6.9 MB	Display	wwPDB validaton report
Full document	6tug_full_validation.pdf.gz	6.9 MB	Display
Data in XML	6tug_validation.xml.gz	69 KB	Display
Data in CIF	6tug_validation.cif.gz	100 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tu/6tug ftp://data.pdbj.org/pub/pdb/validation_reports/tu/6tug	HTTPS FTP

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Related structure data

Similar structure data	6f25-d 6o4w-1 4pqe-1 4xsc-d 4m0f-d 2xuf-d 5hf5-d 6wvo-d 2wu4-d 5g5j-1 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

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#181 - Jan 2015 Cascade and CRISPR similarity (1)

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Assembly

Deposited unit

A: CRISPR system endoribonuclease Csm6

B: CRISPR system endoribonuclease Csm6

C: CRISPR system endoribonuclease Csm6

D: CRISPR system endoribonuclease Csm6

E: CRISPR system endoribonuclease Csm6

F: CRISPR system endoribonuclease Csm6

G: CRISPR system endoribonuclease Csm6

H: CRISPR system endoribonuclease Csm6

hetero molecules

417 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: CRISPR system endoribonuclease Csm6

B: CRISPR system endoribonuclease Csm6

hetero molecules

defined by author&software
Evidence: gel filtration
104 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: CRISPR system endoribonuclease Csm6

D: CRISPR system endoribonuclease Csm6

hetero molecules

defined by author&software
Evidence: gel filtration
104 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: CRISPR system endoribonuclease Csm6

F: CRISPR system endoribonuclease Csm6

hetero molecules

defined by author&software
Evidence: gel filtration
104 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

G: CRISPR system endoribonuclease Csm6

H: CRISPR system endoribonuclease Csm6

hetero molecules

defined by author&software
Evidence: gel filtration
104 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	93.604, 106.686, 116.793
Angle α, β, γ (deg.)	90.033, 90.007, 90.100
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

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Components

#1: Protein	CRISPR system endoribonuclease Csm6 / CRISPR type III-A associated protein Csm6 Mass: 50967.016 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus italicus (strain DSM 15952 / LMG 22039 / TP 1.5) (bacteria) Gene: csm6, HMPREF9088_1942 / Cell line (production host): BL21 Star / Production host: Escherichia coli (E. coli) References: UniProt: E6LHV2, Hydrolases; Acting on ester bonds
#2: Chemical	... ChemComp-AF2 / 2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate) Type: DNA linking / Mass: 349.212 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C₁₀H₁₃FN₅O₆P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 345 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.01 Å³/Da / Density % sol: 57.01 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 100 mM HEPES pH 7.5 1.6 M Ammonium sulphate 25 mM Lithium perchlorate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Jun 15, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.42→48.51 Å / Num. obs: 156394 / % possible obs: 90.8 % / Redundancy: 3.5 % / B_iso Wilson estimate: 37.02 Å² / CC_1/2: 0.998 / CC star: 0.999 / R_merge(I) obs: 0.07649 / R_pim(I) all: 0.04726 / R_rim(I) all: 0.0902 / Net I/σ(I): 13.12
Reflection shell	Resolution: 2.42→2.51 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.4734 / Num. unique obs: 16789 / CC_1/2: 0.781 / CC star: 0.936 / R_pim(I) all: 0.2849 / R_rim(I) all: 0.5536 / % possible all: 97.78

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
XDS		data reduction
Coot		model building
PHASER		phasing
autoPROC	1.0.5	data scaling

Refinement

Method to determine structure:

SIRAS / Resolution: 2.42→48.51 Å / SU ML: 0.3407 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 30.8114

	R_factor	Num. reflection	% reflection
R_free	0.2917	7655	4.9 %
R_work	0.2635	-	-
obs	0.2648	156268	90.85 %

Solvent computation

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

Displacement parameters

B_iso mean: 50.78 Å²

Refinement step

Cycle: LAST / Resolution: 2.42→48.51 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27202	0	548	345	28095

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0035	28320
X-RAY DIFFRACTION	f_angle_d	0.7859	38351
X-RAY DIFFRACTION	f_chiral_restr	0.0459	4216
X-RAY DIFFRACTION	f_plane_restr	0.0032	4881
X-RAY DIFFRACTION	f_dihedral_angle_d	21.869	10746

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.42-2.45	0.3316	301	0.3007	5278	X-RAY DIFFRACTION	97.84
2.45-2.48	0.3541	295	0.2975	5333	X-RAY DIFFRACTION	97.76
2.48-2.51	0.3071	235	0.2965	5347	X-RAY DIFFRACTION	97.76
2.51-2.54	0.3718	280	0.3049	5402	X-RAY DIFFRACTION	98
2.54-2.57	0.3163	279	0.2891	5217	X-RAY DIFFRACTION	97.83
2.57-2.61	0.3065	264	0.2983	5391	X-RAY DIFFRACTION	97.99
2.61-2.64	0.3588	248	0.3177	4823	X-RAY DIFFRACTION	95.9
2.69-2.73	0.3611	227	0.3178	4767	X-RAY DIFFRACTION	93.47
2.73-2.77	0.3481	303	0.2952	5295	X-RAY DIFFRACTION	98.06
2.77-2.82	0.3451	257	0.2822	5393	X-RAY DIFFRACTION	98.19
2.82-2.87	0.317	322	0.2781	5288	X-RAY DIFFRACTION	97.92
2.87-2.93	0.3165	304	0.2747	5374	X-RAY DIFFRACTION	98.25
2.93-2.99	0.2936	301	0.2779	5255	X-RAY DIFFRACTION	98.28
2.99-3.05	0.2982	281	0.2757	5370	X-RAY DIFFRACTION	98.59
3.05-3.12	0.3179	310	0.289	5357	X-RAY DIFFRACTION	98.37
3.12-3.2	0.2994	260	0.2749	5326	X-RAY DIFFRACTION	98.57
3.2-3.29	0.2997	265	0.2626	5409	X-RAY DIFFRACTION	98.4
3.29-3.38	0.3046	282	0.2643	5375	X-RAY DIFFRACTION	98.26
3.38-3.49	0.3535	149	0.2613	2823	X-RAY DIFFRACTION	51.9
3.49-3.62	0.2674	268	0.2607	5409	X-RAY DIFFRACTION	98.75
3.62-3.76	0.2855	178	0.2693	3881	X-RAY DIFFRACTION	70.65
3.76-3.93	0.2863	193	0.2688	3798	X-RAY DIFFRACTION	69.31
3.93-4.14	0.2585	270	0.2423	5368	X-RAY DIFFRACTION	98.7
4.14-4.4	0.2176	263	0.2226	5405	X-RAY DIFFRACTION	98.57
4.4-4.74	0.2259	229	0.2123	5386	X-RAY DIFFRACTION	98.61
4.74-5.21	0.2673	291	0.2413	5381	X-RAY DIFFRACTION	98.46
5.21-5.97	0.2726	278	0.2583	5403	X-RAY DIFFRACTION	98.82
5.97-7.51	0.3028	289	0.2855	5366	X-RAY DIFFRACTION	99.05
7.51-10	0.3016	233	0.2549	5393	X-RAY DIFFRACTION	97.96

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	6.2143120573	-1.54726720087	0.841643780856	3.91868014218	0.0561849115141	4.09392194392	-0.0933545927566	0.621342011125	0.493495787648	-0.184588816367	-0.0848168855849	0.0834882990147	-0.4025711797	0.246927533152	0.115853409099	0.297205971462	-0.0483275163643	-0.0404345970437	0.206199738622	0.101781827157	0.287592713138	24.8719426638	-7.98430825831	-6.592725596
2	7.75751318217	-2.10379538307	-1.45405565872	3.25872070982	-1.3390516308	3.01130455762	0.248547051832	0.695440043293	0.734326406068	-0.382200732798	-0.279723900712	-0.53513534489	-0.140713397861	-0.286625139845	-0.00849033185835	0.475464483039	-0.101104528762	0.0195131333162	0.356494176772	0.109397419023	0.461268709955	29.7881667367	-3.98470155652	-10.870444794
3	3.9731045698	-1.7424925393	-2.74411235612	3.68449431366	1.54354407081	8.29554508098	-0.050359680905	-0.0352790361716	-0.325732766496	-0.0364562324035	-0.161954282336	-0.246273754181	-0.200131324297	0.675403562099	-0.0311410955258	0.222840034508	-0.0359034574435	-0.017151643008	0.233559376935	-0.033226480468	0.346448939802	37.3853010601	-14.0601747333	2.90438408597
4	3.05865877161	0.290355084062	1.20606641875	2.67728956631	-0.349777511303	3.767082573	0.049533803368	0.0379496679094	0.324735610602	-0.258760632421	-0.0399301210632	0.149959928246	-0.0587242106566	-0.309740593174	-0.108484529249	0.18606273371	-0.00904396001683	-0.0267443633163	0.238390418284	0.0500222172196	0.337472284865	24.7156405303	-13.9967165151	-0.681622866068
5	5.85224161616	-0.114009623215	-0.300585118605	4.95899747568	-3.89976632273	7.05127354044	-0.000209280561168	0.874564059486	0.405644119213	-0.756519617215	-0.0245880515771	0.354640752288	-0.0257028384362	-0.748621473261	0.158867652282	0.376425679779	0.0662399037926	-0.0982440344145	0.470255339014	-0.0237716990105	0.422703693133	14.8548067794	-9.12340378504	-10.5059148449
6	1.07812863088	0.314845293224	-1.55172707114	2.49384042201	0.0377254071585	7.67847951035	-0.128177358302	0.0382551982121	-0.213536074902	-0.115208315573	0.343630663164	0.0347321013179	-0.100161023811	-0.267153799545	-0.189440462507	0.141162782141	-0.00349762579968	0.0179578452348	0.306407871149	0.0597703709759	0.285671338779	21.6433167951	-25.4525042954	25.4309585576
7	3.07720215951	0.0381400763025	-0.193019588477	1.84774296532	0.511581385134	2.36788559664	0.0125852970907	-0.652760451964	0.128987273645	0.524912593512	-0.166061551628	0.00118290966217	0.0350829679355	-0.141637916066	0.177889909374	0.374122436373	-0.00542689730311	0.0411694494464	0.439560663581	-0.0444123439645	0.321861205959	16.5359242058	-27.915209401	55.1124976591
8	4.22110634276	0.20006030018	-3.20389697894	6.40306813117	-1.04387554346	7.27186217062	-0.238184210804	-0.914352538536	-0.325406447018	1.22232418583	0.31332438389	-0.0989202708834	0.55792996913	-0.837139062211	-0.514345882815	0.80482569834	-0.0458194497496	-0.108673531148	0.911521454119	0.194861320546	0.559073092796	22.8783606707	-38.9627473859	76.5025319894
9	6.16913249624	5.68620545497	-2.95746555954	6.92055510364	-2.74531320079	4.53725538291	0.0944677852926	-0.273402957054	-0.50805789965	1.11480412321	0.00339534049711	-0.410846886983	-0.13679376718	-0.218650555733	-0.0838967656973	0.595393279756	0.0489701402084	-0.0432509750732	0.600470648228	0.0867557118976	0.312107880016	33.0705069378	-36.3288259824	59.2861275033
10	2.35866181816	2.62305965288	1.95857993529	4.64514397917	0.0833872803318	4.49688147293	-0.017737988478	-0.383517855886	-1.74239143968	0.0172174409696	0.0778107256831	-0.575733201099	0.580238558987	0.0855339969339	-0.0313317101994	0.475923956733	0.170133938675	0.112304875017	0.395046534618	0.131890547185	0.443787323926	26.8848717916	-41.0256062268	54.655082867
11	3.46320696423	0.973393256078	-1.02628861053	2.61397804599	-3.35698788107	8.39801873127	-0.154948079079	0.175854562739	-0.392941749126	0.0750398492935	0.307665384867	0.218640209404	0.341215833541	-0.193751058311	0.0734357039715	0.300722522819	0.000547233347464	0.0860208204948	0.415945530074	-0.044777268743	0.375258401385	12.6207307383	-34.5949917923	40.1945429697
12	4.31966292476	-1.37096857526	-0.55450096439	2.91803741277	-0.269782580058	2.63205107512	0.277987003317	0.597117489098	-0.105472932227	-0.563468357506	-0.126471247254	0.249712766789	0.459677052159	-0.0328465879848	-0.139927647655	0.36716292538	-0.045700136834	-0.0238897037456	0.278464281213	-0.0881744481883	0.301122290911	26.7928169177	-41.6526564203	-9.63286994407
13	1.66231213484	0.291151395355	0.442789240809	5.49700646093	-1.37950575828	3.16681577917	-0.00950472936727	-0.0302174735418	-0.34957766973	-0.010274941033	0.158153844669	0.560842025683	0.0951877204	-0.219457769383	-0.154289385742	0.225262754037	-0.0731748862526	-0.0213288703451	0.319997587669	-0.00774697265039	0.393732301724	19.7580176867	-39.2019965501	1.88888432662
14	2.64207171438	-0.48653556106	-0.0737595499106	5.05655176287	-0.903664560187	1.75377843654	0.0996634492814	-0.280634529015	-0.144852852309	-0.542529956638	0.238443866254	-0.143392029604	0.0910864950267	-0.00808933046852	-0.229134449356	0.212946711094	-0.0426632591347	0.00592933061031	0.197710704247	-0.041869670145	0.308837305977	28.0354729186	-34.4684534804	3.87820668483
15	3.11290068237	-0.709592404205	-0.651598446259	1.86308994253	0.437042782056	3.0027819295	-0.0153957425292	0.549413883287	0.0369695815985	-0.699521003162	-0.0773203779654	-0.159130782371	0.348710756092	0.016644061959	0.0726449788694	0.51161388343	-0.00345146187981	0.0987932376624	0.385912704752	0.038259856546	0.270001518759	35.4073987915	-38.0492719839	-9.41924902267
16	4.49580733633	0.699303176186	2.70427567869	1.00568632769	0.118218501863	5.83851512516	-0.0789890528855	0.0380217842118	-0.252569336571	-0.0330512300474	0.153407352299	-0.16291477705	-0.0470236106418	0.0982850359455	-0.0949004612461	0.214403844075	0.0423599932226	-0.00395044589737	0.230672782379	0.00632309179708	0.281367113979	40.6841206385	-24.8403677068	32.5961998342
17	6.97635874626	-0.433614469496	3.34262225029	7.75453657094	0.56736950935	2.21756016373	-0.310007381398	-0.470300438832	-0.220453501817	-0.00562670627712	0.1343166244	0.0599324131978	-0.219342190755	0.203771626313	0.200699940289	0.229228721627	0.052179366224	-0.0370782752337	0.512270047803	-0.00631649066422	0.298166331558	38.8594704108	-18.2275949219	48.5245664904
18	8.67167286468	0.0473331713449	6.55063392884	4.21600961668	0.0804938971186	8.17735131188	0.111639298446	-1.05895264575	0.145174434491	0.236294185276	-0.310071592425	-0.310597967556	0.18702168495	-0.359634183938	0.291302797483	0.347679263894	-0.0126824353603	-0.0161459022445	0.527836401505	-0.0206520780644	0.253802353986	38.6352650998	-16.9723273842	59.4724306946
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55	4.90171731274	4.01463044462	3.0421395409	7.86127256297	2.60789554516	2.94615482742	-0.0903771331544	-0.434904253937	0.212868877624	0.739455228275	0.101070360771	0.0115168482696	-0.326772256027	-0.162673982614	-0.0399954323785	0.433208719424	0.0907132076565	0.0327156513299	0.332626436023	-0.0474068251261	0.332768571261	71.7996975636	46.9483194639	91.267104142
56	2.42007393318	1.75358746118	-0.515263763037	4.25549629989	-1.76909160549	3.78591589921	0.00599605173748	0.022105501441	0.0528956726254	0.159864663239	0.222345328918	0.28066353948	0.00237979512879	0.0525955298249	-0.277898798736	0.225915340937	0.0232149902999	-0.0174246224436	0.146119127141	-0.0137952951473	0.315564799861	74.259381011	39.7504054653	77.3518559293
57	3.38222663971	0.656397818351	2.09577196082	3.89716708651	1.59627616436	6.53559968152	-0.0609090039421	-0.664779837464	-0.0391265854369	0.537570659835	-0.115684002305	-0.44647295933	-0.470162265957	0.371204974767	0.171332346291	0.379821258153	-0.0856779974279	-0.0428189535107	0.430350530368	0.028460404723	0.437135082749	85.2447182016	42.4335379015	92.4245346357
58	2.97932132391	-0.865713410024	-2.50185375926	2.5814644387	0.997365458958	6.18493706614	-0.0297124626399	-0.336906201545	-0.0498461144315	0.165693746539	0.248136092158	-0.184918245928	0.104266026883	0.127139511503	-0.215897828266	0.16851934203	0.020647283783	0.000535181027717	0.227016339795	0.0147498531371	0.213934347609	85.4782704027	28.1036737389	58.1417917896
59	4.67214829499	-0.221293561257	-2.53026877754	1.58397197865	-0.431674275631	9.14537078799	-0.132883233529	0.1311771562	1.03120906902	-0.0426888059538	0.26754637342	0.0787738654479	0.248771141391	0.523650151636	-0.106043676106	0.218708302875	-0.0530541157785	-0.0336963023054	0.367596583965	0.0444752172706	0.508274945574	96.3529378871	29.8467092282	41.4669626327
60	9.15240998095	-0.0214949879067	-7.84819026893	2.55036277169	0.0481388001058	9.18963067836	-0.21458814725	0.568520215021	0.25832438079	0.317702334982	0.410407693246	0.00283619405262	0.709298026324	0.22462812299	-0.00713528391722	0.30823160805	0.00675471311053	-0.0464600622124	0.400126501664	-0.085429280965	0.328187486367	88.8522738182	22.3745171446	34.0757799305
61	3.19968958795	-0.605035311215	-1.26055129385	6.70474217357	1.15390804731	7.29899552023	0.419576702944	0.55073536164	0.289646889116	-0.975649485983	0.112421698509	-0.200602953078	-0.808700439537	0.0793382608768	-0.399937647952	0.338138230592	-0.029108216516	-0.0233913531403	0.447088969253	-0.00882167109089	0.214385429124	88.5731098486	21.0996987241	22.9782458492
62	5.82344416699	-2.03411769496	-0.491036416638	4.27536110921	-1.1494923864	3.83896798421	-0.0277320441533	0.870732645013	0.401527729369	-0.722132912939	-0.300336291502	-0.272739246649	-0.0560225363111	-0.210723993614	0.522464924101	0.551384771535	-0.0221389962739	-0.017544163072	0.87231485392	0.0791692716056	0.41598349164	93.3374818625	21.7713896286	5.20623624668
63	3.42212457097	1.19427258764	-0.102468520133	2.10898628594	2.31728620189	3.91453829539	-0.0627587705889	0.968650281172	0.216993479871	-1.08681684504	0.841991353484	-0.575007083606	-0.538869135907	0.943418364427	-0.646091022892	0.548087643579	-0.0366804465546	0.190137261546	1.17082046195	-0.16285093929	0.561458561281	86.9764701322	20.1626321331	7.00359168109
64	7.32717879653	-2.22186587161	-1.01504163666	4.74932164999	-1.08883991957	4.40370879767	0.0467293712548	0.900085009283	-1.13797902637	-0.242760190404	-0.279492570358	0.290382919994	0.140082623198	-0.259219768041	0.28584679809	0.346366536992	-0.0156925087278	0.00770939860373	0.460740644756	-0.159922627162	0.364021990607	79.865741839	14.17641987	24.5656343876
65	3.75306646941	-1.27853570867	-4.94342600195	2.98763861499	3.15242405964	8.37857295932	-0.197761164948	0.0722966576272	-0.693302430155	0.134639552241	-0.304309815124	0.00279944487811	0.374167958889	0.00755411935003	0.350489278473	0.250116994545	0.0122048474875	-0.00857000283123	0.319705869837	0.0137807628969	0.425324622367	95.5187456754	18.6636815613	43.8649112309

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -1 through 44 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 45 through 75 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 76 through 100 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 101 through 155 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 156 through 180 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 181 through 215 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 216 through 309 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 310 through 356 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 357 through 385 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 386 through 407 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 408 through 430 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 0 through 64 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 65 through 100 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 101 through 127 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 128 through 180 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 181 through 246 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 247 through 267 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 268 through 290 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 291 through 319 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 320 through 356 )
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 357 through 385 )
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 386 through 407 )
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 408 through 430 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid -1 through 20 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 21 through 246 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 247 through 267 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 268 through 309 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 310 through 356 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 357 through 407 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 408 through 430 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 0 through 44 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 45 through 82 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 83 through 215 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 216 through 246 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 247 through 267 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 268 through 309 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 310 through 356 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 357 through 407 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 408 through 430 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid -1 through 20 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 21 through 64 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 65 through 100 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 101 through 127 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 128 through 179 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 180 through 215 )
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 216 through 267 )
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 268 through 356 )
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 357 through 385 )
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 386 through 430 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 0 through 246 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 247 through 430 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid -1 through 215 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 216 through 430 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 0 through 44 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 45 through 82 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 83 through 127 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 128 through 179 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 180 through 215 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 216 through 246 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 247 through 267 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 268 through 290 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 291 through 321 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 322 through 352 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 353 through 407 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 408 through 430 )

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