PDB-6u6y: Human SAMHD1 bound to ribo(CGCCU)-oligonucleotide

ID or keywords:

Entry

Database: PDB / ID: 6u6y

Title

Human SAMHD1 bound to ribo(CGCCU)-oligonucleotide

Components

Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
RNA CGCCU

Keywords

HYDROLASE / SAMHD1 / HIV / restriction factor / innate immunity / dNTPase / ribo-oligonucleotide

Function / homology

Function and homology information

Nucleotide catabolism / Hydrolases; Acting on ester bonds; Triphosphoric-monoester hydrolases / deoxynucleoside triphosphate hydrolase activity / triphosphoric monoester hydrolase activity / dGTP binding / dATP catabolic process / dGTPase activity / tetraspanin-enriched microdomain / DNA strand resection involved in replication fork processing / deoxyribonucleotide catabolic process ...
Similarity search - Function

Biological species

Homo sapiens (human)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.47 Å

Authors

Taylor, A.B. / Bhattacharya, A. / Wang, Z. / Ivanov, D.N.

Funding support

United States, 1items

Citation

Journal: Nat Commun / Year: 2021
Title: Nucleic acid binding by SAMHD1 contributes to the antiretroviral activity and is enhanced by the GpsN modification.
Authors: Yu, C.H. / Bhattacharya, A. / Persaud, M. / Taylor, A.B. / Wang, Z. / Bulnes-Ramos, A. / Xu, J. / Selyutina, A. / Martinez-Lopez, A. / Cano, K. / Demeler, B. / Kim, B. / Hardies, S.C. / Diaz- ...

History

Deposition	Aug 30, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 2, 2020	Provider: repository / Type: Initial release
Revision 1.1	Sep 22, 2021	Group: Database references / Category: citation / citation_author / database_2 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 / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Mar 16, 2022	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 11, 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	6u6y.cif.gz	806.1 KB	Display	PDBx/mmCIF format
PDB format	pdb6u6y.ent.gz	587.6 KB	Display	PDB format
PDBx/mmJSON format	6u6y.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6u6y_validation.pdf.gz	1.9 MB	Display	wwPDB validaton report
Full document	6u6y_full_validation.pdf.gz	1.9 MB	Display
Data in XML	6u6y_validation.xml.gz	63.2 KB	Display
Data in CIF	6u6y_validation.cif.gz	88.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u6/6u6y ftp://data.pdbj.org/pub/pdb/validation_reports/u6/6u6y	HTTPS FTP

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Related structure data

Related structure data	6u6xSC 6u6zC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4rxo-2 6g85-d 6u6z-2 6dwy-d 4rxo-1 4q7h-1 6u6z-1 6u6x-1 3u1n-1 6hpd-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) 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	#163 - Jul 2013 HIV Capsid similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #177 - Sep 2014 Apoptosomes similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #152 - Aug 2012 cAMP-dependent Protein Kinase similarity (2)

Deposited unit

A: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

B: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

C: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

D: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

E: RNA CGCCU

G: RNA CGCCU

F: RNA CGCCU

H: RNA CGCCU

hetero molecules

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

1

A: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

D: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

E: RNA CGCCU

H: RNA CGCCU

hetero molecules

defined by author
Evidence: equilibrium centrifugation
128 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

C: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

G: RNA CGCCU

F: RNA CGCCU

hetero molecules

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

Unit cell

Length a, b, c (Å)	77.340, 183.620, 81.560
Angle α, β, γ (deg.)	90.000, 100.850, 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	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 / dNTPase / Dendritic cell-derived IFNG-induced protein / DCIP / Monocyte protein 5 / MOP-5 / SAM ...dNTPase / Dendritic cell-derived IFNG-induced protein / DCIP / Monocyte protein 5 / MOP-5 / SAM domain and HD domain-containing protein 1 / hSAMHD1 Mass: 61740.523 Da / Num. of mol.: 4 / Mutation: D311A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: SAMHD1, MOP5 / Plasmid: pET30a / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: Q9Y3Z3, Hydrolases; Acting on ester bonds; Triphosphoric-monoester hydrolases
#2: RNA chain	RNA CGCCU Mass: 1521.960 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#4: Chemical	ChemComp-DTP / 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE Mass: 491.182 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₂P₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 209 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.25 Å³/Da / Density % sol: 45.28 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / Details: 20% PEG 4000, 0.6 M NaCl, 0.1 M MES:NaOH pH 6.5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97919 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 26, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97919 Å / Relative weight: 1
Reflection	Resolution: 2.47→75.96 Å / Num. obs: 79766 / % possible obs: 99.9 % / Redundancy: 3.8 % / B_iso Wilson estimate: 42.97 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.113 / R_pim(I) all: 0.068 / Net I/σ(I): 9.5
Reflection shell	Resolution: 2.47→2.53 Å / Redundancy: 3.7 % / R_merge(I) obs: 1.637 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 5855 / CC_1/2: 0.499 / R_pim(I) all: 0.995 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
PHENIX	1.16_3549	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6U6X

6u6x

Resolution: 2.47→75.96 Å / SU ML: 0.3527 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 25.8231

	R_factor	Num. reflection	% reflection
R_free	0.2349	3815	4.79 %
R_work	0.1803	-	-
obs	0.1828	79670	99.8 %

Solvent computation

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

Displacement parameters

B_iso mean: 62.79 Å²

Refinement step

Cycle: LAST / Resolution: 2.47→75.96 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14153	197	92	209	14651

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0087	14815
X-RAY DIFFRACTION	f_angle_d	0.9878	20034
X-RAY DIFFRACTION	f_chiral_restr	0.0881	2146
X-RAY DIFFRACTION	f_plane_restr	0.006	2538
X-RAY DIFFRACTION	f_dihedral_angle_d	21.2387	5663

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 (%)
2.47-2.5	0.3786	149	0.3191	2764	X-RAY DIFFRACTION	99.49
2.5-2.53	0.3326	167	0.2982	2758	X-RAY DIFFRACTION	99.39
2.53-2.57	0.3347	153	0.2751	2795	X-RAY DIFFRACTION	99.49
2.57-2.61	0.3015	118	0.2687	2809	X-RAY DIFFRACTION	99.76
2.61-2.64	0.3733	151	0.2583	2774	X-RAY DIFFRACTION	99.69
2.64-2.69	0.3262	163	0.2557	2801	X-RAY DIFFRACTION	99.83
2.69-2.73	0.2834	121	0.2457	2849	X-RAY DIFFRACTION	99.8
2.73-2.78	0.289	136	0.2266	2767	X-RAY DIFFRACTION	99.86
2.78-2.83	0.3095	178	0.2275	2808	X-RAY DIFFRACTION	99.97
2.83-2.88	0.2594	138	0.2168	2781	X-RAY DIFFRACTION	99.9
2.88-2.94	0.262	136	0.2147	2784	X-RAY DIFFRACTION	99.86
2.94-3	0.2276	162	0.2038	2810	X-RAY DIFFRACTION	99.87
3-3.07	0.2801	139	0.209	2837	X-RAY DIFFRACTION	99.93
3.07-3.15	0.2834	149	0.2277	2793	X-RAY DIFFRACTION	99.97
3.15-3.24	0.2898	146	0.2	2795	X-RAY DIFFRACTION	99.9
3.24-3.33	0.2743	153	0.1963	2810	X-RAY DIFFRACTION	100
3.33-3.44	0.2414	144	0.1818	2784	X-RAY DIFFRACTION	99.83
3.44-3.56	0.2326	147	0.1704	2842	X-RAY DIFFRACTION	99.93
3.56-3.7	0.2246	138	0.173	2828	X-RAY DIFFRACTION	99.93
3.7-3.87	0.2318	145	0.166	2806	X-RAY DIFFRACTION	99.93
3.87-4.08	0.2036	107	0.1455	2854	X-RAY DIFFRACTION	99.76
4.08-4.33	0.1676	161	0.1334	2762	X-RAY DIFFRACTION	99.93
4.33-4.67	0.1775	120	0.126	2830	X-RAY DIFFRACTION	99.86
4.67-5.14	0.1767	107	0.1332	2881	X-RAY DIFFRACTION	99.87
5.14-5.88	0.2186	140	0.1543	2812	X-RAY DIFFRACTION	99.83
5.88-7.41	0.1718	117	0.178	2868	X-RAY DIFFRACTION	99.97
7.41-75.96	0.1997	130	0.1601	2853	X-RAY DIFFRACTION	99.04

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	1.25668190874	-0.137472108543	-0.317707492672	1.82154014878	-0.0480545427899	0.515866910006	-0.012663915349	-0.0656334807887	-0.221510865102	0.0281911656486	-0.00532281378467	0.672003726735	0.0248592670198	-0.182439068311	0.0200120724131	0.293962585959	-0.00164317330244	-0.000460764919997	0.343159473338	0.0181151482298	0.555713983419	-39.7332402126	44.3841751655	8.76423013331
2	5.39054428272	1.13511670025	-6.47522642604	1.68917989063	-1.12320630241	7.56862193315	-0.0734375102913	-0.833265273568	-0.658371452257	0.276787879188	-0.196740265843	0.468808304812	0.219951375185	0.461260224789	0.248241335909	0.373664423135	-0.0131955832911	0.0620212080044	0.444378005593	0.0728905010113	0.694162475547	-35.883215251	33.8877638549	12.5247238045
3	2.16214041228	-0.0886472182076	0.060844032123	2.40483205614	0.0181636886455	0.798323221314	-0.0599969893546	-0.162026589158	-0.292760276834	0.157621836304	0.0632347169734	0.0483005371419	0.0602486321626	-0.00920912332793	-0.00191936227107	0.282155119241	0.0147394654342	-0.0226370367273	0.328188321548	0.00829096080373	0.28390370871	-23.8327515491	45.8055395301	12.6490389913
4	0.177529353241	0.925148289669	0.287461519402	6.41618490351	-0.367932883137	6.79468324486	0.436914208148	-0.952344541225	0.467798737851	0.786751731541	0.00264916401903	-0.583336819472	-0.346466758645	0.8205038773	-0.372578870206	0.585792751214	-0.00725222564748	-0.116352278168	0.759892968114	-0.0977358944215	0.451276140989	-6.94614697055	54.524758884	30.4261068365
5	3.66663321632	0.626554351144	1.10070868357	4.73028553671	0.964867552801	1.65844771068	0.20445731684	-0.689644399655	-0.124018879298	0.837919404075	-0.167395993693	-0.125343555662	0.200998429734	0.128624661583	-0.0399840484416	0.504082802881	0.108716687412	-0.0731338340379	0.60354940577	0.0958460014581	0.351922640442	-14.315032151	40.627839176	24.381776901
6	5.95383466035	-0.785061772122	5.62687842468	2.78763727143	0.481184005892	5.86534381105	0.268025335997	-1.77491727809	-2.98061005692	1.23776952583	0.1336541328	-1.115261081	1.01042377236	1.79816222972	-0.320528130079	1.0989217765	0.034254227603	-0.0717422562462	1.22071290762	0.287978831427	1.16303365732	-5.72993707572	41.2609942637	6.4381896382
7	3.0291504016	0.991963142232	0.0945307523348	3.16583835511	-0.327883485206	1.46807783012	-0.0102709960285	0.0019438978554	0.150333714235	-0.0628128157884	0.0126167535599	0.527275363557	-0.0977579672383	-0.0715985884721	-0.00383284596741	0.356968591537	0.0162886605545	-0.0724844894134	0.330394301755	0.00469644888923	0.287474041511	-25.3668369587	0.437323699127	-6.2274412958
8	3.35312020689	-1.00365147567	1.4283762802	3.0726114641	-1.42618188224	3.18513474186	-0.063907668069	-0.0675390309223	0.465275074816	-0.672395396763	0.224288258791	0.969646113563	-0.157992627083	-0.480798437831	-0.179872090592	0.439637866973	0.0094536945811	-0.169641494178	0.378107662772	0.052638217413	0.650934447467	-37.394495361	7.28471586663	-15.8187240557
9	3.43828942518	-0.803740271117	-0.542573168634	2.15619332372	-0.0282726050493	0.924067415934	0.091976463798	0.377271056358	0.0117535323434	-0.51657229828	-0.0898083104031	0.60084553829	0.00657481057691	-0.197223442529	-0.00725897922736	0.568556140508	-0.0230242440786	-0.20722940243	0.395150786929	-0.0354293688926	0.482320942631	-31.5246047305	-8.20764432196	-19.5040003668
10	8.7433322848	1.30526746633	3.44291747227	1.21291525516	0.377114291001	3.98037392001	0.116658526508	1.17577793002	0.128676485064	-0.644124849097	0.0495201861176	0.369084936904	0.0959861526777	0.402446643109	-0.160031383056	0.602193829876	-0.00221953932713	-0.169335323815	0.40126260351	0.0424775555605	0.390619949764	-27.8245041171	7.11815629799	-21.5924830684
11	4.59404732175	0.888994237463	0.539426278929	2.5034699002	-0.565235484965	2.58496218704	-0.194334925068	0.630783768943	0.606825929302	-0.671206893974	0.0769074876737	0.637295688196	-0.337662089956	-0.00990068404559	0.103439472799	0.911714826129	0.0367020820264	-0.146989529864	0.483599184552	0.0609702321831	0.534446496896	-25.2748854715	16.1957286148	-24.4156388897
12	1.52613942832	0.0659600372995	-0.280995902586	0.657487131948	0.275273376862	0.836502191105	0.0279701355628	0.12709785256	-0.272579066736	-0.28194685294	0.0719139085938	0.039545684994	0.110786298575	0.111687699922	-0.0893260402813	0.428590920417	-0.00122502128566	-0.00341814312882	0.301035702027	-0.0322297462273	0.242554646512	-9.64663500521	-14.4390085498	-15.1531221711
13	2.07308062678	-0.398967253909	0.0942870250935	3.63457467735	0.551097442809	1.98041694157	0.123529970646	0.639386487251	-0.181130606285	-0.677738354059	-0.0109762341801	0.0909408798388	0.0774514782305	0.0825362191094	-0.122830549773	0.723026605878	-0.0436418497193	0.00751756254783	0.593933769006	0.0596271168455	0.296970293306	-9.78714337349	-3.25235853801	-31.6460544429
14	3.3094784581	-0.630850206451	-0.699585602797	4.18263181266	-2.1265794173	6.7776463389	0.503551457105	0.640017348835	-0.0629444986206	-0.586677706765	-0.581993317827	-0.631299970736	-0.404542617254	1.32071950251	0.122133600654	0.627647660755	-0.000751083997293	0.213932979164	0.815547904968	-0.068028136666	0.463628184438	5.54811723999	-7.17607325937	-31.0194610786
15	9.01147539842	3.00998889874	-3.82989985583	4.75996482223	-4.85661264047	5.04457463329	0.623730985064	1.54724993791	1.89419078008	-1.31321475251	0.283017039299	-1.47040806179	-1.03258152518	0.921084381451	-0.762223283463	1.51957475517	-0.185442763744	0.205989585993	1.06028562414	0.106720244769	0.712232746419	1.5730043151	2.73303132237	-12.178203641
16	4.39699637305	2.09575085438	-4.56072072602	4.23077755038	-1.32233912067	5.14620871043	-0.487658013048	-0.894988256272	0.17794044308	0.827576825226	-0.0564674566424	-0.085858906517	-0.327697568676	0.441619161967	0.296655042868	0.967286145581	-0.163281425667	0.0750160571715	0.622809630629	0.133027671441	0.840621665179	-11.4297258311	4.66259831398	11.6710754592
17	4.84265372981	-0.313932245879	2.32097070531	1.7758106615	-0.0545146171861	3.86796344108	-0.032655056791	-0.690447484741	0.769128656134	0.275093551783	-0.0504350976135	-0.58062917512	-0.00347375812289	-0.0118892895894	0.0885706453732	0.314061965036	-0.0543861011601	-0.0378451649877	0.37643131714	-0.0891802636956	0.424504088731	2.5798310963	8.1950184447	14.547283585
18	2.76852967479	0.0801515124512	-0.196142213698	2.3436539599	0.121656104291	0.892170034376	-0.0450693243201	-0.24392343858	0.223205466233	0.277190124995	0.0395235765013	0.108587170304	-0.0245536412966	0.00945687833213	0.0174079543397	0.325559041908	0.0051118193442	0.0107645110803	0.317185749752	-0.0150376989352	0.160117227403	-15.8202732258	-0.710011435365	12.9441368259
19	2.23339820899	-0.46713614519	-0.939793439809	2.70310260355	-0.714494437137	2.38430781308	0.238167985504	-0.678167760502	0.437777119635	0.737469337737	-0.101912924748	0.0534763378204	-0.0658147410063	0.0372858917482	-0.229776044602	0.448262136167	0.0957019223274	0.0312160922765	0.543845231743	-0.138899048254	0.501705466678	-20.5218838431	6.16485434479	23.358747598
20	3.57862925423	-0.833681695386	-0.852632291196	3.82871605502	-0.70421201813	6.75686993068	-0.0290081565708	-0.542831497676	-0.255530195273	0.71819089873	0.139277743204	1.09900666742	-0.631535869049	-1.23476203024	-0.0560001639107	0.526150579039	0.0516070223418	0.235144203674	0.699936436995	0.0509238238189	0.550852562071	-34.5781555091	-2.20343633761	25.5461300246
21	2.05810403095	2.15765410455	1.74744178587	9.60098050636	7.2602516224	5.49186340083	-0.511551922336	-0.683167773243	1.75514810631	-0.550062361548	0.783641736738	0.267380436814	-0.0323969760125	-1.53177900815	-0.0558067230054	1.3414038936	-0.0516487460383	-0.45291531669	0.764925193242	-0.0496322419622	0.943711073126	-32.4514035536	3.38664864425	4.3040506252
22	1.27223761261	-0.262839193015	-0.145815701458	2.13220505521	0.285709076838	0.57250638795	-0.0092153344288	0.174177639598	0.0173323414195	-0.391442251631	0.0117437452539	-0.317405868241	-0.0151799107132	0.0627562035789	-0.000148085841852	0.374737336527	-0.0284997489347	0.0494944807544	0.306548453945	-0.00364021112535	0.330707952736	-9.19577895175	48.4169504512	-11.9690738432
23	4.69302613603	0.494622079589	-2.62954054937	2.12353773649	0.252658793164	2.89601015525	-0.138047371462	0.588387517963	-0.198430599398	-0.825149380444	0.12211782411	-0.500547236607	-0.039605724237	-0.078176685811	0.0638577073403	0.653104188269	-0.0107421367083	0.149465031767	0.422460670273	-0.00329895740381	0.446417203962	-5.37441002706	44.6814308663	-21.9066290858
24	7.58570535693	-0.504093076001	-1.20578272331	3.10585761314	2.25467650073	2.99773527889	0.131503591384	0.739273462207	-0.557368079797	-0.834881933009	-0.0911760349849	-0.0984943428355	0.269815470947	-0.091238949023	-0.069070982805	0.950903900329	0.000918822693964	0.0126317762053	0.435253111627	0.0127674488159	0.397506198787	-13.6352842236	30.8559677154	-23.9168785613
25	3.46916944886	-0.375413254695	-0.117716574378	2.35121348232	-0.502066507246	1.07326003595	-0.0691190114024	0.0318858417865	0.405386891792	-0.374131270041	0.128406772292	0.410898186061	-0.135580108598	-0.116274054582	-0.0693837615726	0.487120364745	0.0107989009151	-0.113260157576	0.326653150497	0.00253959007618	0.394551249583	-26.9295778123	63.6699427143	-10.3231068417
26	3.49346234608	-0.175982760295	-0.212258561148	1.86376208639	-1.14192851644	2.95869567093	0.1498833053	1.02242166536	-0.309331053423	-1.09013823926	-0.234756639262	0.381540600973	-0.350953957918	0.0917887880258	0.0411318536847	1.09902851619	0.0683759114122	-0.292237688725	0.694158151812	-0.0269604063176	0.623670450809	-34.8666756488	56.7768340125	-27.8216826853
27	1.87407838298	-1.1294055871	0.805906994473	3.37571238344	-0.618541045453	1.09612205193	-0.0714413935354	0.133450946298	0.345037088185	-0.914805099473	0.0673207847335	-0.0958001698442	-0.123102480575	-0.209201372692	0.0517868891737	0.868295567616	-0.0678176513492	-0.192044986042	0.583870050381	-0.0347606873991	0.47706498707	-27.9555537722	47.0081941598	-28.2396847278
28	5.70378407447	-0.547403773446	0.0459671536652	6.39279582526	-0.433307298262	7.69085833623	-0.384270593104	0.539685219646	0.429704488971	-1.80050990318	-0.512319591553	1.10453579896	0.173998679352	-0.578590154952	0.72521204391	1.26350277853	-0.0257563430908	-0.652006237836	0.777798259611	-0.0528720073654	0.974060403406	-44.670280614	54.8613956223	-32.8578799508
29	5.3451777388	4.1719697675	5.27459650831	3.25926683852	4.11283643262	5.19815821132	0.141025566326	0.508569578585	-1.61878870229	0.210143955138	0.0413635538898	-0.248582333134	1.38908430501	-0.339216014511	-0.134489223809	1.54855410297	-0.120510773019	0.124712299523	0.923381019985	0.0169071766894	1.21534588797	-40.6675417058	43.3723069401	-11.9182535071

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 115 through 291 or resname ZN or resname DTP)
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 292 through 323 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 324 through 469 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 470 through 494 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 495 through 582 )
6	X-RAY DIFFRACTION	6	chain 'E' and (resid 801 through 804 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 115 through 163 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 164 through 205 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 206 through 291 or resname ZN or resname DTP)
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 292 through 323 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 324 through 372 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 373 through 469 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 470 through 548 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 549 through 583 )
15	X-RAY DIFFRACTION	15	chain 'G' and (resid 801 through 803 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 114 through 260 or resname ZN or resname DTP)
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 261 through 323 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 324 through 482 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 483 through 547 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 548 through 583 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 801 through 803 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 115 through 260 or resname ZN or resname DTP)
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 261 through 323 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 324 through 372 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 373 through 449 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 450 through 482 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 483 through 558 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 559 through 582 )
29	X-RAY DIFFRACTION	29	chain 'H' and (resid 801 through 804 )

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