PDB-5zj4: Guanine-specific ADP-ribosyltransferase

ID or keywords:

Entry

Database: PDB / ID: 5zj4

Title

Guanine-specific ADP-ribosyltransferase

Components

ADP-ribosyltransferase

Keywords

TRANSFERASE / ADP-ribosyltransferase

Function / homology

: / : / Scabin-like / glycosyltransferase activity / Transferases; Glycosyltransferases; Pentosyltransferases / nucleotidyltransferase activity / extracellular region / Guanine-specific ADP-ribosyl transferase

Function and homology information

Biological species

Streptomyces coelicolor (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.49739273546 Å

Authors

Yoshida, T. / Tsuge, H.

Funding support

Japan, 3items

Citation

Journal: J. Biol. Chem. / Year: 2018
Title: Substrate N2atom recognition mechanism in pierisin family DNA-targeting, guanine-specific ADP-ribosyltransferase ScARP.
Authors: Yoshida, T. / Tsuge, H.

History

Deposition	Mar 19, 2018	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Aug 8, 2018	Provider: repository / Type: Initial release
Revision 1.1	Sep 5, 2018	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	Sep 19, 2018	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.3	Nov 22, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.4	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5zj4.cif.gz	344.2 KB	Display	PDBx/mmCIF format
PDB format	pdb5zj4.ent.gz	233 KB	Display	PDB format
PDBx/mmJSON format	5zj4.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5zj4_validation.pdf.gz	461.3 KB	Display	wwPDB validaton report
Full document	5zj4_full_validation.pdf.gz	464.5 KB	Display
Data in XML	5zj4_validation.xml.gz	29.9 KB	Display
Data in CIF	5zj4_validation.cif.gz	44.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zj/5zj4 ftp://data.pdbj.org/pub/pdb/validation_reports/zj/5zj4	HTTPS FTP

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Related structure data

Related structure data	5zj5C 5dazS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1qu0-4 1juq-1 2h0b-4 7k62-1 5zj5-2 4j4m-1 5zj5-1 4oy8-d 5vpi-2 3a2g-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) 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

5zj5C

5dazS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: ADP-ribosyltransferase

B: ADP-ribosyltransferase

C: ADP-ribosyltransferase

D: ADP-ribosyltransferase

hetero molecules

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

1

A: ADP-ribosyltransferase

hetero molecules

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

2

B: ADP-ribosyltransferase

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

3

C: ADP-ribosyltransferase

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

4

D: ADP-ribosyltransferase

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

5

A: ADP-ribosyltransferase

C: ADP-ribosyltransferase

hetero molecules

defined by software
37 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

B: ADP-ribosyltransferase

D: ADP-ribosyltransferase

defined by software
36.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	93.048, 51.185, 94.972
Angle α, β, γ (deg.)	90.000, 116.238, 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	ADP-ribosyltransferase / ScARP Mass: 18449.328 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) (bacteria) Strain: ATCC BAA-471 / A3(2) / M145 / Gene: SCO5461 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 Star(DE3) / References: UniProt: Q9L1E4
#2: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 542 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	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: 2.75 Å³/Da / Density % sol: 55.25 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 5 / Details: sodium acetate, MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Photon Factory / Beamline: BL-5A / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 9, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.497→35.64 Å / Num. obs: 129121 / % possible obs: 99.85 % / Redundancy: 7.2 % / B_iso Wilson estimate: 16.0987183424 Å² / CC_1/2: 0.998 / R_pim(I) all: 0.03967 / R_rim(I) all: 0.1062 / Net I/σ(I): 18.28
Reflection shell	Resolution: 1.497→1.551 Å / Redundancy: 7.1 % / Mean I/σ(I) obs: 2.12 / Num. unique obs: 12711 / CC_1/2: 0.778 / R_pim(I) all: 0.3365 / R_rim(I) all: 0.9033 / % possible all: 98.73

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing
Coot		model building
PHENIX	1.11.1_2575	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5DAZ

5daz

Resolution: 1.49739273546→35.6366172625 Å / SU ML: 0.142318560512 / Cross valid method: FREE R-VALUE / σ(F): 1.34703921045 / Phase error: 17.3725870697

	R_factor	Num. reflection	% reflection
R_free	0.185018908122	1978	1.53201508779 %
R_work	0.162358975402	-	-
obs	0.162708839954	129111	99.8584621096 %

Solvent computation

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

Displacement parameters

B_iso mean: 22.7960350711 Å²

Refinement step

Cycle: LAST / Resolution: 1.49739273546→35.6366172625 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5160	0	8	542	5710

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0153858881189	5478
X-RAY DIFFRACTION	f_angle_d	1.35936417447	7510
X-RAY DIFFRACTION	f_chiral_restr	0.111792802887	757
X-RAY DIFFRACTION	f_plane_restr	0.0103948588852	1007
X-RAY DIFFRACTION	f_dihedral_angle_d	5.84785469556	3182

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 (%)
1.4974-1.5348	0.271994986063	141	0.229329801476	8866	X-RAY DIFFRACTION	98.2117544434
1.5348-1.5763	0.211760846817	131	0.200913938154	9015	X-RAY DIFFRACTION	100
1.5763-1.6227	0.207894051478	137	0.174336634128	9025	X-RAY DIFFRACTION	100
1.6227-1.6751	0.197229863607	147	0.167290810957	9020	X-RAY DIFFRACTION	100
1.6751-1.735	0.200001282883	133	0.159828209389	9072	X-RAY DIFFRACTION	99.989137519
1.735-1.8044	0.202042881158	149	0.163132361834	9072	X-RAY DIFFRACTION	99.9783150819
1.8044-1.8865	0.163285360032	136	0.15423114498	9057	X-RAY DIFFRACTION	100
1.8865-1.986	0.165463833171	140	0.153464316532	9063	X-RAY DIFFRACTION	100
1.986-2.1104	0.195732029533	146	0.153269723391	9106	X-RAY DIFFRACTION	100
2.1104-2.2733	0.171412714685	148	0.162720844203	9065	X-RAY DIFFRACTION	100
2.2733-2.5021	0.208978623393	143	0.168506701498	9107	X-RAY DIFFRACTION	100
2.5021-2.864	0.178976386342	144	0.176907983924	9140	X-RAY DIFFRACTION	100
2.864-3.6078	0.186790908664	150	0.163370607065	9147	X-RAY DIFFRACTION	99.978492311
3.6078-35.6467	0.167702030618	133	0.146658727571	9378	X-RAY DIFFRACTION	99.8635027299

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	2.82504196813	0.223226880106	0.494366465346	2.66288799349	0.562496389326	3.82602331983	0.00379260570246	0.0277574504901	-0.23620442052	0.0187861035809	-0.00870701660673	0.123746813732	0.469878832149	0.243265508105	0.0106148684933	0.21633114882	-0.00515962392459	0.0379828179001	0.128236198569	-0.016337772897	0.224712923579	48.1786257332	-22.0244728274	98.563390555
2	0.380453664311	-0.494135899228	-0.608834637489	1.54984410963	1.01192999987	0.987695411154	-0.141478624332	0.49356351217	-0.557270266842	-0.297138185272	-0.252724286492	0.437862496904	0.0419742683142	-0.417555396226	0.095764716707	0.225559194963	-0.0282718984471	-0.0570506870154	0.275137365986	-0.0721929790808	0.181916873065	45.487916081	-15.12798768	84.7635022772
3	0.842037897411	-0.0217834360942	-0.657016887142	1.06063072878	0.306174026434	1.08572527434	-0.0128115382327	0.125115367121	-0.0532975970262	-0.0628453482507	-0.0399127667144	0.0367312189935	0.00855784217671	-0.0440970365538	0.0447848561161	0.139818112471	-0.0121271444001	-0.00806874132285	0.111067127754	-0.00873664962399	0.11250235177	48.4119671765	-7.36286201543	96.8916045612
4	2.03621177994	-0.715580880331	-2.21148697717	0.735053807553	0.774734360803	2.68002544771	0.081292824721	0.483618072542	-0.0137253531322	-0.160255588914	-0.0763680845868	0.0222947526155	-0.083572585588	-0.271153674051	-0.0225036828758	0.191383659793	0.00294295504328	-0.0113085934245	0.22997098388	-0.00964781772851	0.136007448857	47.1773554417	-7.32371614311	84.0723639002
5	1.14487780522	0.155698150911	-0.771207265796	0.345445958826	-0.248878112618	1.09404336875	0.0442618320629	0.237375143315	0.0819740369594	-0.0979743738488	0.0168321789865	-0.118310549349	0.0588826174314	-0.0436237435347	-0.0550982648202	0.182545375468	0.00221863021887	0.00941039363328	0.164815284246	0.00567700437866	0.148819344062	55.7420266689	-5.62279243233	85.7204646025
6	1.1977729179	0.156204899381	-0.0418753443167	1.26710507914	0.897437092082	1.00799189517	-0.0358945106302	0.0415470792803	0.0955638847179	-0.158453792155	0.0214554213232	0.0434404019174	-0.109729624186	0.104767873579	0.012088938281	0.142986574421	-0.0103617515373	-0.000296509855628	0.119653461668	0.0120193672525	0.0991076821598	54.604986868	-1.45867711811	100.714529369
7	3.70852396827	0.488574335381	-0.651627129994	2.62593707329	2.12191028954	2.30272494553	0.0299266474644	-0.0616827033793	0.112483368791	-0.256809270704	0.191673231628	-0.226275890498	-0.263929584638	0.369895724528	-0.115412627781	0.201196931369	-0.0139579152823	0.0442726857237	0.178023810478	-0.0267031287107	0.168152829386	65.04939039	-9.05576845503	90.388081207
8	0.762742951938	-0.735336436982	-0.20255694572	0.88255230042	0.457726389406	1.17992915049	-0.00241500125779	0.101274512419	0.0225910055245	-0.0906123812503	0.0093647201934	0.0366031601374	-0.0320074156768	0.00451687283031	-0.0136307485865	0.124888822743	-0.0191373599195	0.00894617973926	0.102681237595	0.00578139302558	0.115068601053	49.5280838094	-6.8971758869	98.4580983312
9	3.77448435907	0.287551776154	-0.901609801251	1.62206563039	0.362729300122	2.19505917254	-0.0783806314378	0.0267698656649	0.296432361153	-0.0837140442553	0.0594406762751	-0.0321112325931	-0.301831342607	0.0859133651844	-0.00426505568442	0.166677069049	-0.0191453743007	-0.00630528238852	0.108619538014	-0.00607787236293	0.173436161239	53.4182048288	9.94307433499	107.353701644
10	0.900975268538	0.310274449772	-0.38799333998	1.9438920462	0.591721479229	1.14306506883	-0.0641459160346	-0.0401192489921	-0.000188512914447	0.152309357608	-0.00115688322781	0.195126161835	0.14665973886	0.0192074837755	0.0485862017476	0.147709831647	-0.00215129075126	0.00202790643679	0.121987381426	0.00637110539656	0.136381000956	41.7338960328	-8.70721776813	107.262248569
11	4.19692121583	0.467846975548	0.0298973202865	4.05652516852	0.0212132319882	3.74815910355	0.0926867971814	-0.279177792869	-0.591852656844	0.17114179898	-0.110380315239	0.0470249130163	0.506402715741	-0.225683751427	0.0202504466564	0.216396556892	-0.00235897594174	0.0673415261301	0.166290491263	0.0516979319941	0.22664985458	30.0019834337	1.65292748501	113.486325563
12	1.723120123	0.165734120246	-1.13066172878	0.538713240059	0.362344792606	1.23905714595	-0.211598740991	-0.576094922175	-0.338969324173	0.315922629676	0.0849901514389	0.00741646999812	0.209050151148	0.168628484258	0.0710143624689	0.270023929918	0.0570181617197	0.0571450013961	0.265993646329	0.0735796686932	0.200739062519	28.3082664332	6.84048910193	120.720509231
13	2.17450836751	-0.580580772786	0.556639799021	1.97007723638	0.415954709466	1.82510267373	-0.0955239049936	-0.379153405078	0.341201258982	0.136682625043	0.100916288163	-0.298508475211	-0.170941004972	0.0970164626054	0.0178160627909	0.184273273596	0.00186940612583	-0.0145785777111	0.152591168424	-0.0442192589647	0.185485550898	37.834357863	22.3641665757	113.295397353
14	1.18961646301	0.544677314123	-1.75860783643	0.323440725296	-0.806813667529	2.61159743508	-0.0695279338537	-1.24470831013	-0.0395183546661	0.573899723825	0.0112587610521	-0.0983707549402	-0.233250044468	0.255662418917	0.0423360485084	0.301389446722	0.0654878418213	0.00569053183251	0.569866546056	0.00689722267472	0.131996820675	34.0123148627	14.7659687402	127.903633377
15	0.378851377192	0.087979960911	-0.477629566304	0.574595218276	-0.358264402682	0.732574106645	-0.0954670670595	-0.725926562359	0.21585756827	0.342759311419	0.105850472895	0.107560558801	-0.000209082224653	-0.146016460799	-0.0729412177036	0.264828689195	0.0666590295202	0.0436786136922	0.428155784655	-0.0468302595081	0.161093971155	26.0271355516	18.0309403936	126.067021676
16	2.39803427143	-0.690185971286	-0.0586788052139	1.53454641941	-0.781953621078	1.1647370813	-0.0609011985644	-0.262125018727	0.448883173037	0.335530467098	0.0790969328336	-0.0981679212502	-0.290220206768	-0.144497467695	-0.0231221600422	0.207620766622	0.0224332622578	-0.0033361884198	0.169164331581	-0.0487210727244	0.170221052551	27.2263989596	26.2456849834	111.007564543
17	2.85492755957	-0.215119412985	-0.6700986559	1.45220362334	-0.676703692208	1.5484574404	-0.0601790290916	-0.316902885184	0.0964114480261	0.304008101162	0.103842769533	0.277413981771	-0.226784816113	-0.179306743564	0.00653946734146	0.212434276002	0.0320364392378	0.0702058083921	0.217144807837	-0.0112945926113	0.176913432845	20.6692749113	15.3328760481	118.887443575
18	1.79672959031	-0.362984126933	0.0621616465563	1.38506456079	-0.26316196141	1.02806814656	-0.10269386992	-0.208396598273	0.0437264876643	0.114531331921	0.131357807509	-0.0600249795233	-0.0856935243156	-0.00705774959369	-0.0284625990413	0.124234140835	0.0109698348135	0.0068477720511	0.110094008366	-0.0207529813917	0.1273077948	37.0775290504	15.9968323401	110.614962181
19	2.3780401073	-0.681131064648	-0.624950269733	1.53476688655	-0.515075647912	1.54937657087	0.00853728766902	-0.0914021352086	0.912689305072	0.11716217565	0.130751083757	-0.0281757764637	-0.581980495607	-0.0650460405494	-0.0250407001586	0.25218534485	0.0298508442981	0.0291211190705	0.111908031335	-0.0449734999099	0.354879850647	30.2814278565	34.0531866433	105.219841942
20	1.05493440337	-0.802284081492	0.185705326806	0.68075060991	-0.386111146345	0.955091776196	-0.0367185671514	-0.0270811747851	0.0442133372652	0.0505988754465	0.0218997855756	-0.115032330724	-0.00206902202016	0.0268442992983	0.0179077390846	0.123157282937	-0.00110631492406	0.0043918567242	0.116838847935	-0.0127220281637	0.151592354791	38.2825710428	13.7238959564	104.562250584
21	2.16809375183	-0.0915034215951	0.686972036851	1.45462296509	-0.245984385604	1.38359262708	-0.0178122844522	-0.114772309804	0.161454646965	0.164950064913	-0.0283240109959	-0.238849961191	-0.103411788954	0.23052430897	0.0392886272599	0.160211529527	-0.0252694286242	-0.0414590347515	0.196271375392	-0.00185370732869	0.155664893815	68.4847452977	1.7015530168	121.401404366
22	4.2248867304	-1.98279063892	1.48570288929	1.68515198619	-0.982276650608	0.627688423399	0.0519433401697	-0.472475427921	-0.205714498654	0.375348137419	-0.0545865509015	-0.250722356468	0.0394859705702	-0.0153710110647	-0.000310641087315	0.28775365201	-0.0123113283057	-0.0952474532302	0.317248582936	0.0248435091767	0.194673615091	70.5643978289	-3.88760466471	131.881449366
23	1.25431827267	-0.54581786024	1.17480685742	1.51093637101	-0.970398494733	1.29762488406	0.171810823544	-0.256431376861	-0.447685823924	0.290532625114	-0.0184080132464	-0.0866313962153	0.244877556029	0.123650809954	-0.11589293437	0.240738102586	0.0086058728496	-0.0783371562081	0.252960988474	0.0493094648486	0.236395682954	69.9507304754	-10.7062756877	126.583010539
24	1.96470355085	-0.0219892440085	0.166298660398	1.69106578363	0.553626116787	1.05827642669	0.0139065793124	-0.243169540216	-0.178459734996	0.243881907695	-0.0027605460199	0.0736801265698	0.218441317163	0.087363263022	-0.0148836455049	0.183562700948	0.00549814309276	-0.00652167896575	0.158675263909	0.0213798060667	0.129413342552	55.2045804541	-8.19302436756	117.641214356
25	2.11788828945	0.59677437809	0.745768996094	2.6717837836	0.316490182277	1.46669228159	0.187543486059	0.0508578656605	-0.498225831507	0.117824229441	-0.0303219453776	-0.399641089233	0.326695908842	0.25380814793	-0.104472465166	0.181108228391	0.0392769369761	-0.0525975994791	0.180071911807	0.000528314048003	0.249102022499	70.1847440618	-9.88679174176	117.095651701
26	1.81209522623	-0.169695983417	0.593945568307	0.941300332848	0.0572529269997	1.3447707952	-0.0487921157431	-0.106306210193	0.109983906711	0.109971711145	0.000943694445974	-0.0107281330429	-0.0774059959991	0.0250054391429	0.0515882902552	0.161099286224	0.00249356557805	0.00376158463223	0.129154412871	-0.0103051764524	0.108976238714	54.1896420105	2.23192855217	117.917080026
27	2.2145612108	0.300970855408	0.517267712372	2.47413460789	-0.503108856371	4.89485571255	0.00234663167797	-0.107190942428	0.440990754924	0.159356720244	-0.0723397674439	0.487560932484	-0.213306067192	-0.443891515511	0.104197806667	0.234610987209	0.0973375385072	0.0235137745463	0.304879292223	-0.0649622020359	0.399537209303	7.76436748114	33.8083270562	98.3983174354
28	1.59739626412	0.0179969039847	-0.0879365810767	1.56711486165	-0.171100808904	0.699365523788	0.0710939666209	0.119363775845	0.187857809774	-0.225996555588	-0.076765512274	0.461889819859	-0.0679877326928	-0.347002613477	0.0250739235355	0.172578896949	0.0606785236065	-0.0545789013862	0.264156810651	-0.0231546842324	0.295958444633	6.51548799245	26.5856932622	91.5784860316
29	1.96917392772	-0.361804308447	-0.119786167619	2.91846429213	-0.143405421947	1.4337321468	0.14350725558	0.46511619331	0.234857375489	-0.473557489475	-0.190724850754	-0.246044350714	-0.0932784675437	0.0659378247295	0.0167539748345	0.228920630891	0.073578412581	0.0221889352877	0.256471224887	0.0390983162455	0.170343710887	25.507662215	25.6259977991	87.7291778775
30	2.282451326	0.59684973479	1.19483012783	0.792612894916	0.429373992193	0.6482742822	0.124301345835	0.795380607583	-0.23693772088	-0.583245672154	-0.121556780293	0.30820774396	-0.0601031353063	-0.195567903004	0.011358531161	0.35845532474	0.125964594235	-0.10735112549	0.42956600366	-0.028370593336	0.267603733137	10.3797957163	23.0627683584	80.7551376692
31	0.91822951805	0.581764829441	0.218572046086	0.678071703737	0.410604246637	0.519188563519	0.277682685142	0.525509229542	-0.488192721618	-0.40215789406	-0.105984288748	0.33557349545	0.310324068191	-0.135682244078	-0.138178803548	0.299417755973	0.0475819745425	-0.129739107703	0.295218545569	-0.0766703994111	0.320023168389	10.6371799602	16.1867429863	86.0304138362
32	1.96618979066	-0.950916994002	-0.546488890802	2.02364950564	-0.327508948592	1.13373391936	0.144545916268	0.270691193121	-0.172918866412	-0.227594067881	-0.132273908439	0.00572891577338	0.0909787967343	-0.178939685425	-0.0129734757652	0.159769177686	0.0119462112227	-0.0163830077598	0.165308961172	-0.0138981039438	0.156011126005	25.3738154232	16.6211862014	94.426630874
33	2.07592843945	0.143417893858	0.154685275358	2.20671548852	-0.0152290408236	1.67135240832	0.121571751069	0.104080061276	-0.321398221747	0.0195286669387	-0.0200129663787	0.338705434629	0.265187173096	-0.342270406804	-0.0932862835443	0.18746188874	-0.0178642979025	-0.0514672083301	0.214563479544	-0.034199755226	0.302026689881	9.17875204194	16.2819181164	95.9942298671
34	3.02320912321	0.474576312096	0.128689678402	0.319226640421	0.469291501645	0.985304229893	0.0816778200915	0.236093645057	0.0988067868995	-0.200084182554	-0.116559370804	0.111306779928	-0.0322359529426	-0.12214860403	0.0202105926643	0.178186214582	0.0412035377848	-0.0110827403623	0.152198412481	0.00440304257432	0.171421743024	18.6209792206	24.9620017433	92.953605351
35	1.90799968977	0.303293711321	0.164803623842	2.52217122042	0.120669631132	1.9532969694	0.0884037392364	0.174323149406	-0.0951483932434	-0.244958862457	-0.0417525435574	-0.138093725153	0.0451173309039	0.0636496281479	-0.0476798954051	0.152105972755	0.0135776852608	0.0225300995503	0.120076539572	-0.0062003030832	0.15915179559	35.4099089384	15.3754664918	94.823662097
36	2.54585922835	-0.0642866084001	0.458396882104	1.9571466376	-0.573334642858	1.30348488289	0.00765622898771	0.124631660046	0.659497538374	-0.0101241951742	-0.101158832274	-0.19803777509	-0.205735455062	-0.0207496493532	0.0561174199846	0.216546971347	0.0192760889604	0.00991854991708	0.132762595716	0.011430814728	0.250355263428	24.7344849838	34.4408346526	96.4322771799

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 45 through 54 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 55 through 65 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 66 through 93 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 94 through 106 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 107 through 123 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 124 through 148 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 149 through 159 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 160 through 181 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 182 through 193 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 194 through 204 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 45 through 54 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 55 through 78 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 79 through 93 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 94 through 106 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 107 through 123 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 124 through 141 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 142 through 168 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 169 through 181 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 182 through 193 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 194 through 204 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 45 through 93 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 94 through 106 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 107 through 123 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 124 through 141 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 142 through 168 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 169 through 204 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 45 through 54 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 55 through 78 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 79 through 93 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 94 through 106 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 107 through 123 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 124 through 141 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 142 through 159 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 160 through 181 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 182 through 193 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 194 through 204 )

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