PDB-6u6z: Human SAMHD1 bound to deoxyribo(TG*TTCA)-oligonucleotide

ID or keywords:

Entry

Database: PDB / ID: 6u6z

Title

Human SAMHD1 bound to deoxyribo(TG*TTCA)-oligonucleotide

Components

DNA polymer TG(PST)TCA
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

Keywords

HYDROLASE /

SAMHD1 /

HIV / restriction factor /

innate immunity / dNTPase / deoxyribo-oligonucleotide /

phosphorothioate

Function / homology

Function and homology information

Nucleotide catabolism /

Hydrolases; Acting on ester bonds; Triphosphoric-monoester hydrolases / deoxynucleoside triphosphate hydrolase activity /

dGTP binding / triphosphoric monoester hydrolase activity / dATP catabolic process /

dGTPase activity / tetraspanin-enriched microdomain / dGTP catabolic process / DNA strand resection involved in replication fork processing ...
Similarity search - Function

Biological species

Homo sapiens (human)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Taylor, A.B. / Yu, C.H. / 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	6u6z.cif.gz	831.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6u6z.ent.gz	606.9 KB	Display	PDB format
PDBx/mmJSON format	6u6z.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/u6/6u6z ftp://data.pdbj.org/pub/pdb/validation_reports/u6/6u6z	HTTPS FTP

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Related structure data

Related structure data	6u6xSC 6u6yC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3u1n-2 6u6y-2 4rxo-2 6u6x-1 6u6y-1 4q7h-1 3u1n-1 5ao0-d 4d4k-1 4rxo-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) 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) #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: DNA polymer TG(PST)TCA

F: DNA polymer TG(PST)TCA

H: DNA polymer TG(PST)TCA

G: DNA polymer TG(PST)TCA

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: DNA polymer TG(PST)TCA

H: DNA polymer TG(PST)TCA

hetero molecules

defined by author
127 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

F: DNA polymer TG(PST)TCA

G: DNA polymer TG(PST)TCA

hetero molecules

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

Unit cell

Length a, b, c (Å)	81.610, 94.670, 96.320
Angle α, β, γ (deg.)	72.900, 70.950, 64.960
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,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: 61780.438 Da / Num. of mol.: 4 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: DNA chain	DNA polymer TG(PST)TCA Mass: 1815.281 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: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 294 / 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: 2.46 Å³/Da / Density % sol: 50.07 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop Details: 0.26 M sodium malonate, 20% polyethylene glycol 3350, 0.1 M bis-Tris propane pH 8.5

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Data collection

Diffraction

ID	Mean temperature (K)	Crystal-ID	Serial crystal experiment
1	100	1	N
2	100	1	N

Diffraction source

Source	Site	Beamline	ID	Wavelength (Å)
SYNCHROTRON	APS	24-ID-C	1	0.9791
SYNCHROTRON	APS	24-ID-C	2	1.7712

Detector

Type	ID	Detector	Date
DECTRIS PILATUS 6M-F	1	PIXEL	Jul 31, 2018
DECTRIS PILATUS 6M-F	2	PIXEL	Jul 31, 2018

Radiation

ID	Protocol	Monochromatic (M) / Laue (L)	Scattering type	Wavelength-ID
1	SINGLE WAVELENGTH	M	x-ray	1
2	SINGLE WAVELENGTH	M	x-ray	2

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.9791	1
2	1.7712	1

Reflection

Entry-ID: 6U6Z / CC_1/2: 0.998

Resolution (Å)	Num. obs	% possible obs (%)	Redundancy (%)	B_iso Wilson estimate (Å²)	R_merge(I) obs	R_pim(I) all	Diffraction-ID	Net I/σ(I)
2.1-68.27	131847	93	3.7	48.78	0.06	0.036	1	10.5
2.24-63.89	107484	91.7	7.2	57.1	0.087	0.034	2	11

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	Diffraction-ID	% possible all
2.1-2.15	3.7	0.899	1.4	9840	0.726	0.534	1	93.8
2.24-2.3	7	1.341	1.3	7768	0.648	0.536	2	89.5

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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: 2.1→68.27 Å / SU ML: 0.2438 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 24.1972

	R_factor	Num. reflection	% reflection
R_free	0.2058	6451	4.89 %
R_work	0.1736	-	-
obs	0.1752	131789	93 %

Solvent computation

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

Displacement parameters

B_iso mean: 65.05 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→68.27 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14118	0	188	294	14600

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0086	14646
X-RAY DIFFRACTION	f_angle_d	0.9133	19785
X-RAY DIFFRACTION	f_chiral_restr	0.0816	2100
X-RAY DIFFRACTION	f_plane_restr	0.0056	2527
X-RAY DIFFRACTION	f_dihedral_angle_d	20.9049	5537

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 (%)
2.1-2.12	0.2994	222	0.2843	4192	X-RAY DIFFRACTION	93.74
2.12-2.15	0.2903	213	0.2573	4242	X-RAY DIFFRACTION	93.71
2.15-2.18	0.2895	227	0.2545	4138	X-RAY DIFFRACTION	93.61
2.18-2.2	0.2861	233	0.2467	4206	X-RAY DIFFRACTION	92.58
2.2-2.23	0.2719	232	0.2285	4118	X-RAY DIFFRACTION	93.19
2.23-2.26	0.2603	199	0.2239	4221	X-RAY DIFFRACTION	92.43
2.26-2.29	0.2532	212	0.2349	4078	X-RAY DIFFRACTION	91.98
2.29-2.33	0.2807	197	0.2216	4090	X-RAY DIFFRACTION	90.37
2.33-2.37	0.261	198	0.2191	3951	X-RAY DIFFRACTION	87.44
2.37-2.4	0.2776	181	0.2184	3771	X-RAY DIFFRACTION	83.36
2.4-2.45	0.2519	204	0.2139	4262	X-RAY DIFFRACTION	95.31
2.45-2.49	0.2359	198	0.2043	4321	X-RAY DIFFRACTION	95.92
2.49-2.54	0.2478	226	0.2074	4338	X-RAY DIFFRACTION	95.94
2.54-2.59	0.2531	235	0.2001	4268	X-RAY DIFFRACTION	95.58
2.59-2.65	0.2527	232	0.1997	4303	X-RAY DIFFRACTION	95.61
2.65-2.71	0.2543	214	0.1981	4273	X-RAY DIFFRACTION	95.43
2.71-2.78	0.2681	199	0.1971	4287	X-RAY DIFFRACTION	95.3
2.78-2.85	0.2469	210	0.2116	4261	X-RAY DIFFRACTION	94.58
2.85-2.93	0.2557	215	0.2034	4227	X-RAY DIFFRACTION	94.17
2.93-3.03	0.2427	211	0.2108	4236	X-RAY DIFFRACTION	93.76
3.03-3.14	0.2683	195	0.2118	4231	X-RAY DIFFRACTION	93.22
3.14-3.26	0.2558	223	0.2012	4096	X-RAY DIFFRACTION	91.76
3.26-3.41	0.2434	194	0.1927	3911	X-RAY DIFFRACTION	86.86
3.41-3.59	0.2089	209	0.1767	3902	X-RAY DIFFRACTION	87.65
3.59-3.82	0.1881	248	0.1598	4362	X-RAY DIFFRACTION	96.93
3.82-4.11	0.1666	208	0.1428	4341	X-RAY DIFFRACTION	96.46
4.11-4.52	0.1731	251	0.1304	4313	X-RAY DIFFRACTION	96.02
4.52-5.18	0.1578	230	0.1283	4234	X-RAY DIFFRACTION	94.96
5.18-6.52	0.1852	220	0.1606	3978	X-RAY DIFFRACTION	89.17
6.52-68.27	0.1535	215	0.15	4187	X-RAY DIFFRACTION	93.07

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	1.05777340334	-0.0725683035973	-0.00109955400237	2.07481252725	0.0716742872451	1.27732465402	-0.00161421673137	0.283836307862	-0.343271447685	-0.208452293808	0.0209224071209	0.0209710586671	0.423749946577	-0.0325641026905	-0.0241408830056	0.44411439463	-0.0241507651014	0.0131797169744	0.380138096365	-0.0687844486522	0.404974702441	31.8443017658	17.7738967916	17.7082808267
2	2.26099742464	2.15037774546	1.47046406799	8.58174635013	4.72598343075	5.18224671506	0.109272577542	-0.0595634628556	-0.109762249476	0.253519288281	-0.29713132356	0.683680847386	0.627379828691	-0.558516329026	0.183917784618	0.498039446553	-0.0579947748035	0.00904515810455	0.417479616722	0.0185554139232	0.481822166812	24.6942077894	16.2871556669	27.1841364055
3	0.558772910178	-0.102589100398	-0.033343664542	3.28435616775	-0.590728423614	2.43453194779	0.0145633820068	0.0730135210964	-0.196841171829	0.0802591081648	0.00947404871799	0.147614320808	0.100018720254	-0.103469387603	-0.0453942827658	0.208932202883	-0.0122606489799	-0.0327038597749	0.404282254568	0.0247283262652	0.385436917603	26.7214326085	27.9737342942	23.0828854365
4	2.99561094537	-0.106877454586	0.0359883327705	1.66743433438	0.240890691569	1.68481249189	-0.134500089513	0.131598829312	0.0595947818801	-0.0574863564279	0.0578499802683	0.269794736183	-0.227642005779	-0.344717525721	0.074490053994	0.343868841747	0.0827173996617	0.0053735963548	0.412230585234	0.0525704600877	0.338626266199	15.9582730459	48.2755327889	19.3765795571
5	1.29503619546	-2.14265612743	0.862282120024	9.56038770083	-2.71887371742	2.30847319121	0.132488407255	-0.179521357251	-0.394521261678	0.12369010643	0.0829574810083	0.895707380267	0.416907944665	-0.337510775773	-0.220043774104	0.441360436904	-0.0474608254513	0.0307337443226	0.573093997897	0.0333489429219	0.530091949393	14.6569165475	28.3627819496	29.4470677274
6	6.39666625347	4.28776745007	-0.934626681272	2.96052955759	-0.638684407991	1.67142375393	0.361498934471	-0.376609710161	0.49313006499	0.541933203193	-0.224226228505	0.659384949581	-0.258513096469	-0.255642884637	-0.115652623965	0.443829949418	0.103732882596	0.0316158073328	0.623622525148	-0.0112439408206	0.565641488944	6.31094612373	50.1911444092	26.7577447757
7	2.89707447066	-1.41300941952	0.927656401289	3.41552582373	2.4047316535	3.30770401201	-0.0708395015868	-1.99995497872	-0.146713596357	1.70570341184	0.171891158089	0.665898401313	0.250844453598	-1.41565859731	0.0009064896244	0.787777258484	-0.0973737514452	-0.0182139440159	0.973044689871	0.150352520028	0.620695484731	28.1664409228	45.4430889315	36.9190140478
8	1.36196619	0.13592244667	-0.729980782139	1.08699332699	0.107472037869	1.94328684189	-0.100532805027	0.113021867658	-0.250036274224	-0.181335337415	-0.020891716166	-0.169519644886	0.288058300697	0.0642183505125	0.134957238279	0.399117214128	0.0454137140092	0.035942943046	0.383413247091	0.0202783324158	0.412637357131	43.7397431949	-12.3826855348	54.2911515884
9	1.20605753006	0.935453603121	0.118533673993	2.64200730607	0.865539366659	1.63513565827	-0.00976912038371	-0.225608091353	-0.338413331952	0.0411802639749	-0.0619998774913	-0.401234097905	0.435309785793	0.325274887924	0.0208128098604	0.476333273606	0.139844610821	0.0433174361179	0.485101682071	0.07683154617	0.559715136016	53.0849592963	-17.5427410752	65.3006983682
10	5.52548419096	-1.58528914084	-2.17857489937	3.48961599142	1.90687455347	5.79685434119	-0.159134874786	-0.0895197266933	-0.724356831728	-0.0471650964902	0.329274555964	-0.648166856939	0.8481876721	0.77329251867	-0.183729296519	0.782327820169	0.225504983798	0.0379348789472	0.608354909211	-0.0641944290596	0.703864032213	57.2921405288	-25.6140229016	52.5814336259
11	2.31475213068	-2.61708519875	-1.46440254915	9.86455609521	4.59638420707	4.0605855522	0.0146095427341	0.0504099848648	0.0893258415365	-0.562967507389	0.519304253191	-1.03117598437	0.0296576217763	0.784001717595	-0.538929329977	0.52026923857	0.0327941118529	0.111184719288	0.62917989407	-0.0318857444565	0.543915875475	53.3800528707	-8.71939492966	49.6402334597
12	1.43547774378	0.267667213886	0.611965008898	3.06699514251	1.34772878998	2.16431053178	-0.0927480009886	0.15204715927	-0.0301549946584	-0.591021948782	0.143698244524	-0.406645145293	-0.446111499091	0.52239533838	-0.0335497461735	0.438701562494	-0.00557911493528	0.0947473565628	0.709117299196	0.0311237102798	0.650267356206	55.4450777245	-3.73361031119	56.8822491845
13	2.31723472523	-0.293475322353	-0.107667249549	2.33034488155	-0.17261332242	2.2471020966	-0.0564090433073	-0.635363957286	-0.0666593430957	0.426753289391	0.133253107395	-0.276333434925	-0.0173967478269	0.381583823938	-0.0824368944365	0.401746235557	0.0131738745262	-0.025495291732	0.686251088709	0.0437433699186	0.433731726061	49.7510384207	-4.67445086206	81.6421006302
14	4.43016082944	0.422580893969	0.408728655377	3.49694670239	-0.190690513755	1.14699796551	-0.107017836965	-0.145679790645	-0.18965862085	-0.0379293106901	0.0642576877604	-0.64956775698	0.101591058167	0.590206942578	-0.0149225237795	0.40986818326	-0.0432773949278	-0.00813541806758	0.796348794803	-0.0828026586934	0.635216342307	69.9558057838	3.07575191833	71.3024490353
15	2.43521503116	0.744875734122	-1.08867841721	2.54969564045	-0.651927050746	1.45553343856	0.0952808289833	-0.12275090028	0.342129328321	-0.0168020787229	-0.0140689520531	-0.202394394313	0.00471986627564	0.0348278836067	-0.121784577723	0.378362933189	-0.0130047775786	-0.00719256386508	0.607207230408	-0.0226868417957	0.721612751453	68.1378974257	5.32339472918	66.7763791762
16	5.75410729136	-2.28150012021	-1.55498526514	6.88024095141	1.60008653002	5.90128301019	0.288736693205	-0.392693396599	1.16466033944	0.352971441916	-0.0475810451235	-0.904122192237	-0.383376653907	0.466280172098	-0.238235430627	0.586003995894	-0.108434644809	-0.0666225284294	0.781125974857	-0.0837030049204	0.936344543344	75.321385258	13.17112856	73.1833654902
17	4.97109743523	5.00558447085	-1.54097586174	5.04748866699	-1.65108361826	2.09610872812	-0.788007986179	0.0642837934726	1.20734762407	-1.21106631395	-0.0861205914192	-0.510949376931	-1.49405626298	0.440897607884	0.710362978451	0.942827091403	0.169612817363	0.0172764455936	1.02214334053	0.165211535055	0.824163714813	51.5980391756	16.4427753451	67.083453098
18	1.28062478524	0.239160313683	-0.0224648345674	2.04983191587	0.11741409708	1.18613998313	0.0389345755149	-0.255249775081	0.375268448352	0.112044563415	-0.0102513229043	0.0152741991776	-0.435129056224	0.0029354358567	-0.0337744194715	0.477857635305	0.0101165845203	0.0058972974954	0.382489865972	-0.0412335578648	0.399017004872	32.2227512298	15.8250990023	74.7002328301
19	1.16783095819	0.121912278191	0.701146067142	3.10250088767	0.995552546769	3.14096782855	0.0049562152338	-0.00350235860116	0.360990617072	-0.240777447946	-0.0713082305996	0.436757512178	-0.510228803606	-0.446169133924	0.066708199821	0.544932588355	0.0764669090831	-0.0150754380234	0.411724902481	0.0681300768721	0.527194565641	23.5553272126	18.1272701354	59.3133275419
20	1.41232765274	0.486832252565	0.190413883278	1.80435961224	0.395349698943	2.20604505138	0.0600179433584	-0.259770663259	-0.0553067231469	0.178203840861	-0.087661194583	0.0339952787788	0.153181640458	-0.0869621877571	0.0144350156315	0.331093710539	-0.0131491508522	0.0162525073225	0.361422140221	0.063981447178	0.311463750449	23.9034375042	-10.1198738516	77.2260188237
21	1.31745447947	1.12526552384	-0.540642455808	8.3640484936	-2.43901799033	2.51293069893	0.182287529883	0.0220838331334	0.340767123315	0.161437481191	-0.0753080302268	0.854272579597	-0.467434400084	-0.112560482369	-0.114221656745	0.43772229287	0.0118097063466	-0.0418714978608	0.512337819996	-0.00886394015052	0.49541941732	15.4556694543	4.62551269441	64.0595813863
22	7.65519603654	-4.92687147486	0.758709343026	3.2761560118	-0.475393032739	2.43107795678	0.486150920256	0.44246873467	-0.448467353289	-0.576505616444	-0.298659197672	0.7927475769	0.29203994093	-0.506828395888	-0.15597111622	0.420987770299	-0.0620689867156	-0.0220052752552	0.606805455955	-0.0284280122261	0.457426213585	6.76753079654	-16.7993302939	65.8876750026
23	6.0444369228	5.40787230375	6.20649909761	4.84832382886	5.56889065183	6.40322055322	-0.43777472564	1.42991790598	-0.963876607523	-1.46689777583	-0.177757685757	0.816252466633	-0.0405588670781	-1.00613077262	0.568272490005	0.853289164111	0.223159654972	0.0895224277441	0.975739849341	-0.0110090461489	0.738937102705	28.3118253696	-12.3673200584	55.9980820025
24	1.16266000649	-0.156113734258	-0.11076035517	1.01366033349	0.362703320855	1.95283985073	-0.00794506849748	-0.0778670620862	0.211605132696	0.136876387571	-0.00469648338034	-0.251321512139	-0.37505233141	0.268586658761	0.0100112412995	0.445347447811	-0.0554885235514	-0.0544184737571	0.36395963196	0.0276193255682	0.404812703942	48.4229683848	49.3880398036	35.0743579596
25	1.39897241736	0.269538630326	-0.473067637579	2.57153160194	0.976075635743	1.95527232966	0.0244655615973	-0.0308658036784	-0.0470217376496	0.348652043592	-0.00782347460044	-0.290267948548	0.176830130069	0.402243349905	-0.0202315315838	0.303298881378	0.0108074778863	-0.0551484889651	0.494708206733	0.0314814728165	0.465225517035	53.1515370824	38.5867582409	31.3219569684
26	6.07859634134	0.254248784537	1.50716171471	2.71164649902	-0.168744789458	1.66280282652	0.0151307108499	0.296961504321	-0.553195303438	-0.0634346354331	0.00894151454065	-0.595121515776	0.118838493221	0.476173592105	-0.0346183568152	0.471376588493	0.0602064127241	0.0694238050505	0.69371171288	-0.00945416814077	0.728801823976	70.7979810031	25.7111350224	18.8306221716
27	3.68064606977	-5.06884910884	4.131989486	7.05175906285	-5.78221202004	4.75760670437	-0.494930756569	-0.48014496346	-0.53798202502	0.902086377209	-0.0971631609198	-1.36796433883	0.573783039822	0.440196943327	0.475800596576	0.844862363645	-0.174097456704	-0.166696900678	0.976141836739	0.160610864426	0.81026728984	50.5354584143	17.9839994154	24.8917488257

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)
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 292 through 323 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 324 through 435 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 436 through 494 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 495 through 558 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 559 through 583 )
7	X-RAY DIFFRACTION	7	chain 'E' and (resid 702 through 705 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 115 through 205 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 206 through 260 or resname ZN)
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 261 through 291 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 292 through 323 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 324 through 411 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 412 through 450 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 451 through 482 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 483 through 558 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 559 through 583 )
17	X-RAY DIFFRACTION	17	chain 'G' and (resid 702 through 705 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 115 through 291 or resname ZN)
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 292 through 372 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 373 through 494 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 495 through 558 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 559 through 583 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 702 through 705 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 115 through 291 or resname ZN)
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 292 through 449 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 450 through 582 )
27	X-RAY DIFFRACTION	27	chain 'H' and (resid 702 through 705 )

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