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- PDB-6p7l: 1.8 Angstrom structure of Aln2 from Streptomyces sp. CM020 -

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Open data

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Basic information

Entry

Database: PDB / ID: 6p7l

Title

1.8 Angstrom structure of Aln2 from Streptomyces sp. CM020

Components

Aln2

Keywords

ANTIBIOTIC / alnumycin

Function / homology

SnoaL-like domain / SnoaL-like domain / NTF2-like domain superfamily / Aln2

Function and homology information

Biological species

Streptomyces sp. CM020 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Vuksanovic, N. / Silvaggi, N.R.

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2020
Title: Structural characterization of three noncanonical NTF2-like superfamily proteins: implications for polyketide biosynthesis.
Authors: Vuksanovic, N. / Zhu, X. / Serrano, D.A. / Siitonen, V. / Metsa-Ketela, M. / Melancon 3rd, C.E. / Silvaggi, N.R.

History

Deposition	Jun 6, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 17, 2020	Provider: repository / Type: Initial release
Revision 1.1	Sep 2, 2020	Group: 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.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Oct 11, 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 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_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	6p7l.cif.gz	572.9 KB	Display	PDBx/mmCIF format
PDB format	pdb6p7l.ent.gz	395.3 KB	Display	PDB format
PDBx/mmJSON format	6p7l.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/p7/6p7l ftp://data.pdbj.org/pub/pdb/validation_reports/p7/6p7l	HTTPS FTP

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Related structure data

Related structure data	5bkaSC 6p77SC 6vw4C S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3qmn-4 3qmn-5 1rlh-2 3ne1-d 4f4f-1 5ys5-d 3qmn-3 3qmn-7 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 - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#44 - Aug 2003 Calmodulin similarity (1)

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Assembly

Deposited unit

A: Aln2

B: Aln2

C: Aln2

D: Aln2

E: Aln2

F: Aln2

hetero molecules

111 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Aln2

D: Aln2

E: Aln2

hetero molecules

defined by author&software
55.6 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Aln2

C: Aln2

F: Aln2

defined by author&software
55.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	50.201, 84.932, 104.655
Angle α, β, γ (deg.)	90.000, 100.108, 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

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1

NCS domain segments:

Ens-ID: 1 / End auth comp-ID: ARG / End label comp-ID: ARG

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	LYS	LYS	(chain 'A' and ((resid 30 and (name N or name...	A	A	30 - 70	30 - 70
1	2	THR	THR	(chain 'A' and ((resid 30 and (name N or name...	A	A	75 - 167	75 - 167
2	1	LYS	LYS	(chain 'B' and ((resid 30 and (name N or name...	B	B	30 - 70	30 - 70
2	2	THR	THR	(chain 'B' and ((resid 30 and (name N or name...	B	B	75 - 167	75 - 167
3	1	LYS	LYS	(chain 'C' and ((resid 30 and (name N or name...	C	C	30 - 70	30 - 70
3	2	THR	THR	(chain 'C' and ((resid 30 and (name N or name...	C	C	75 - 167	75 - 167
4	1	LYS	LYS	(chain 'D' and ((resid 30 and (name N or name...	D	D	30 - 70	30 - 70
4	2	THR	THR	(chain 'D' and ((resid 30 and (name N or name...	D	D	75 - 167	75 - 167
5	1	LYS	LYS	(chain 'E' and ((resid 30 and (name N or name...	E	E	30 - 70	30 - 70
5	2	THR	THR	(chain 'E' and ((resid 30 and (name N or name...	E	E	75 - 167	75 - 167
6	1	LYS	LYS	(chain 'F' and (resid 30 through 67 or (resid 68...	F	F	30 - 70	30 - 70
6	2	THR	THR	(chain 'F' and (resid 30 through 67 or (resid 68...	F	F	75 - 167	75 - 167

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Components

#1: Protein	Aln2 Mass: 18511.504 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces sp. CM020 (bacteria) / Gene: aln2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B6SEE8
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 557 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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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: 1.98 Å³/Da / Density % sol: 37.8 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: 22% PEG 3350 0.1 M Bis Tris ph 5.5 3% ethylene glycol

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.97919 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Oct 18, 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: 1.8→42.72 Å / Num. obs: 78418 / % possible obs: 97.92 % / Redundancy: 3.4 % / B_iso Wilson estimate: 18.84 Å² / CC_1/2: 0.992 / Net I/σ(I): 10.14
Reflection shell	Resolution: 1.801→1.865 Å / Num. unique obs: 7692 / CC_1/2: 0.902

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Processing

Software

Name	Version	Classification
PHENIX	1.16_3549	refinement
PHENIX	1.16_3549	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5BKA,6P77

5bka

6p77

Resolution: 1.8→42.72 Å / SU ML: 0.1691 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 19.228
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2055	3947	5.04 %
R_work	0.163	74365	-
obs	0.1652	78312	97.9 %

Solvent computation

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

Displacement parameters

B_iso mean: 28.99 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→42.72 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6287	0	6	557	6850

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0106	6407
X-RAY DIFFRACTION	f_angle_d	1.1184	8687
X-RAY DIFFRACTION	f_chiral_restr	0.0652	987
X-RAY DIFFRACTION	f_plane_restr	0.0076	1142
X-RAY DIFFRACTION	f_dihedral_angle_d	4.4078	3784

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 (%)
1.8-1.82	0.3048	101	0.2166	2496	X-RAY DIFFRACTION	92.32
1.82-1.85	0.2549	145	0.2057	2668	X-RAY DIFFRACTION	98.63
1.85-1.87	0.2471	133	0.1982	2671	X-RAY DIFFRACTION	98.77
1.87-1.9	0.2295	147	0.185	2672	X-RAY DIFFRACTION	98.98
1.9-1.92	0.2328	145	0.1794	2688	X-RAY DIFFRACTION	99.51
1.92-1.95	0.2323	169	0.1752	2609	X-RAY DIFFRACTION	99.11
1.95-1.98	0.2133	141	0.1696	2707	X-RAY DIFFRACTION	99.13
1.98-2.01	0.1958	132	0.1642	2730	X-RAY DIFFRACTION	99.2
2.01-2.05	0.1931	160	0.1595	2629	X-RAY DIFFRACTION	99.43
2.05-2.09	0.2005	133	0.1557	2722	X-RAY DIFFRACTION	98.96
2.09-2.13	0.2172	160	0.1588	2633	X-RAY DIFFRACTION	99.08
2.13-2.17	0.1916	140	0.1614	2686	X-RAY DIFFRACTION	99.3
2.17-2.22	0.2016	127	0.1582	2667	X-RAY DIFFRACTION	98.31
2.22-2.27	0.2013	132	0.1532	2700	X-RAY DIFFRACTION	98.4
2.27-2.33	0.1894	141	0.152	2637	X-RAY DIFFRACTION	98.44
2.33-2.39	0.2027	144	0.1497	2670	X-RAY DIFFRACTION	97.67
2.39-2.46	0.1769	146	0.1475	2571	X-RAY DIFFRACTION	95.97
2.46-2.54	0.1829	125	0.1508	2459	X-RAY DIFFRACTION	89.88
2.54-2.63	0.1928	128	0.1586	2681	X-RAY DIFFRACTION	98.08
2.63-2.73	0.1908	141	0.1643	2678	X-RAY DIFFRACTION	99.44
2.73-2.86	0.2149	156	0.1546	2680	X-RAY DIFFRACTION	99.54
2.86-3.01	0.2149	140	0.1644	2718	X-RAY DIFFRACTION	99.58
3.01-3.2	0.2068	172	0.1641	2678	X-RAY DIFFRACTION	99.41
3.2-3.44	0.2101	162	0.1556	2641	X-RAY DIFFRACTION	98.08
3.44-3.79	0.1707	143	0.1466	2671	X-RAY DIFFRACTION	97.91
3.79-4.34	0.1946	122	0.1377	2677	X-RAY DIFFRACTION	96.95
4.34-5.46	0.1878	114	0.1543	2550	X-RAY DIFFRACTION	92.05
5.46-42.72	0.2597	148	0.2299	2776	X-RAY DIFFRACTION	99.12

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	2.99739785482	-3.75803675418	1.72557357238	7.06483824595	-4.70978055267	4.54962632387	-0.0502729901234	-0.0525452826423	0.0298618189368	0.148327167293	0.0205241924199	-0.0506211557119	-0.0841473114278	-0.0621254106889	0.0296396554105	0.0813015203642	-0.0196887801948	-0.00710910904605	0.140859314469	-0.0177529725156	0.096297034793	10.7785150291	90.7834739166	34.8916217249
2	4.86612958985	-0.899321150662	-1.06657019183	5.08829175719	0.819864387203	4.58687320435	-0.216552388699	-0.232917392619	0.0982738931883	0.57535447285	0.131963732316	-0.115688739709	0.160763885901	0.0373742274373	0.0322586347806	0.157224493971	0.00722820531509	0.0121008449664	0.159725312605	0.0172532361437	0.0732796897532	8.05628750829	82.1958812834	46.4407571729
3	8.33648291802	3.09044076835	0.415692260677	9.24979825038	5.6108326559	3.97345454357	-0.111007661673	0.292336175652	-0.510513418773	-0.380513684409	-0.0341916030007	0.357081637917	0.699023161339	-1.06258591374	0.21026257981	0.313207485251	-0.0793013443097	-0.0218341017757	0.239667824657	0.00181945730852	0.182749180068	-2.67715751854	75.7642001368	40.9862482395
4	7.96183428526	-4.90125559555	-5.92987232973	3.81294467891	4.88600700363	7.16240370851	-0.224941195503	-0.219583560201	-0.319659922589	0.393756940663	0.072647630944	-0.258770990501	0.196339362146	0.150677876048	0.122374141437	0.17484835478	-0.0175872447408	0.0083653517721	0.144809855073	0.0293207892264	0.171939575597	7.95920597901	73.3176555673	45.9944718784
5	9.00088156626	-7.9102369476	6.20545771828	8.87643639616	-6.27502607806	7.7143220809	-0.0653217133023	-0.326743333446	0.00938615849305	-0.10431623116	0.0517080793619	-0.112531229642	0.286287836815	-0.2232361395	-0.00188851098736	0.104467027042	-0.0156845938671	-0.00683875731584	0.118237950509	-0.00794145142996	0.107871579354	16.3908345525	76.0839585364	34.5124221414
6	6.68193932988	-6.40603110853	-5.83425054224	6.64842083829	5.8168878753	5.20368041444	0.245227930485	0.127359312829	0.300397930498	-0.248338757231	-0.199810028968	0.365180670388	-0.388255731022	-0.315965973847	-0.0225790188344	0.193801305175	0.0387789080075	0.000218187971729	0.212075212644	-0.0391485713673	0.233848908882	0.774754295653	93.7880963656	30.7687048595
7	0.766973955418	-0.519042004432	0.367674844863	2.08715262994	-0.0733405882689	0.719431614639	0.0314653614131	-0.0601567229171	-0.101034423553	-0.114034588752	0.00518613817522	0.250426803558	-0.00195775675584	-0.0639106213721	-0.0248759201553	0.109458995495	0.00228773014623	-0.00729180171037	0.155338158801	-0.00240665129658	0.154476122996	9.05185823245	79.8644891889	30.5739103003
8	2.75783932661	-3.83647195965	-0.290253320324	7.54739772712	1.87339756509	1.0111332517	0.377642904526	-0.0853177183956	-1.61879344654	0.161370752556	-0.180701758699	-0.765220478471	1.73724108084	1.28743227415	-0.179337764785	0.313457333822	0.142632317041	-0.0594895794187	0.343487604734	0.0395077637487	0.38638464742	26.0418215306	64.9793621203	34.6826415001
9	3.26839196325	-2.52626527304	-1.32688328551	6.4470264588	3.22145198992	3.69847414759	0.0720525363889	0.0962985104397	-0.0555301761142	0.0742476820783	-0.114126244047	0.203070654879	-0.11783967644	-0.161597782995	0.0513598036127	0.0945193215651	-0.0157372012719	0.0119346332381	0.112044878833	0.0439334972834	0.0576674723429	5.816385552	81.9837233754	34.059640022
10	1.49153604638	1.43011139064	1.65313642303	6.40131937633	5.35884736439	8.14051555811	0.0401887248609	-0.0637874906498	-0.0442509462591	0.201087721463	-0.154017150528	0.393470475762	0.220440752726	-0.353942870004	0.174764266957	0.0655927113012	-0.00445139757716	0.00494673180399	0.164807048715	0.0218610646895	0.159075330409	0.771935223912	76.8377623186	32.3811540883
11	3.72607504481	4.37307833907	-1.46982035777	7.32121356845	-1.74261895351	2.40279775839	-0.0383039491809	0.16723932605	0.0148044374008	-0.157378022838	0.0935422778705	-0.0419734333845	0.0342088461438	0.0116944069355	-0.00596099592033	0.13546939428	0.0219207521567	0.0221059155453	0.133933513235	-0.0151213942586	0.10167926968	15.9712174669	34.8008850755	18.8544938264
12	2.675335086	-0.917186518621	0.751183761655	1.399988406	1.83937483731	5.42833568847	0.00597675872019	0.395460046655	0.130100970719	-0.561495533634	0.289408358408	-0.489003632809	-0.721694208787	0.319704096972	-0.206929790108	0.398071211354	-0.0701416567272	0.146796182717	0.230869315906	-0.0235514509462	0.178710670803	23.4860237648	41.6884727601	8.56681384643
13	3.9292222291	-5.23344126277	-0.501183379785	8.99624934049	0.787232585897	4.48981237997	0.549272972333	0.947193164604	0.469117365972	-0.949082445887	0.144690556963	0.398552109426	-0.398396461083	-0.48654799965	-0.625245468452	0.472842031133	0.00200973226348	0.0377795069504	0.312330525543	0.0854763170286	0.222360484561	13.2305389613	43.6096096279	0.576160743168
14	0.724617822036	-0.225095878092	-0.0300723390179	1.6961514704	0.695883152418	2.03628861521	-0.381899404354	-0.0685648975597	-0.107545660709	-0.223666587936	-0.178275100101	-0.232095255089	-0.245872352887	0.512956864347	-0.41777904989	0.627366667534	-0.166919226148	0.250321689653	0.338455502215	0.144765300219	-0.0946565582828	21.7575207458	49.9242385849	5.83430976538
15	2.55451303234	2.40035632084	0.1191714999	4.28136559245	1.71817326749	2.55675118333	0.0135310276191	0.35919797349	0.144503659371	-0.250304407446	0.165344969188	-0.126140052309	-0.192750612176	0.158113359975	-0.201035730167	0.185880389401	-0.00743561537788	0.0207599357924	0.13443251402	0.0112106894255	0.113076754807	16.2821228197	51.0371949145	19.0602629195
16	7.55601027356	-4.53328311019	-4.9960918699	5.32504410463	4.84094185862	4.58132781756	-0.0716340432204	0.261611909462	-0.210623201549	-0.350730622308	7.78150342815E-5	0.281862427413	-0.0551393050607	-0.169248169315	0.11738321631	0.198924553773	-0.0142944099399	0.00789570838254	0.138681350954	0.00154652852755	0.133705277691	6.1787045044	32.6705480604	16.8246552967
17	0.998907850429	0.882704822423	0.532618132124	3.25113100358	1.41425301569	1.44481477675	-0.00875504907127	0.0895215549345	-0.0356046433848	-0.207168280313	-0.0107258726767	0.0355370973652	0.114705881737	0.0377835956564	0.0309805139475	0.200202881964	0.014174960891	0.00934217803523	0.138585113515	0.012866588854	0.0965556402049	11.4209928959	42.6509213407	14.3577683086
18	6.08585001787	-3.69106918551	0.8837322812	7.20659326805	-0.404849983457	2.7969445209	0.127710324692	0.453393289959	0.0982594501604	-0.621752795168	-0.189024997319	-0.0491111448821	-0.128947497738	-0.0649041364874	0.102345414615	0.240373521698	-0.0394260589798	-0.0202591473725	0.156003916048	0.00861705624772	0.0549599942853	7.05998394403	44.7464106611	7.86884703025
19	2.3640822191	-2.40858352025	-1.45130802311	3.81293525046	3.25051422456	3.37977604842	-0.00298687200311	-0.0262049234484	0.0255195938948	0.237839544925	-0.0144460191395	-0.0346594170358	0.17127954468	0.040333704989	0.0050954582156	0.108153943585	-0.0166485977447	0.00652830665233	0.134717235883	0.0050643555298	0.0973251773363	14.4395586055	36.2866207665	34.8685688869
20	4.75639174563	-2.46149203181	-0.681583459117	6.20538993186	1.57862914331	3.83257811928	-0.242673283619	-0.512447885429	0.391955497082	0.52602418482	0.427775412444	-0.25848616035	-0.0800164169464	-0.162544461221	-0.183260542947	0.179137302522	-0.00574772316342	0.0134549094243	0.232036820842	-0.0483317443007	0.158560298955	13.4975391258	46.1597500215	46.6668717653
21	2.64175712336	2.10755640347	-0.613193674941	4.37036203716	-5.03930333169	8.48037087666	-0.109912762751	-0.0338922432428	0.0738409911022	-0.0789563689757	0.06558699932	-0.306485772722	-0.504188743324	0.683643059018	0.149256037186	0.252325959981	-0.0411070227613	-0.0369246586936	0.22074375684	-0.016707823021	0.173049562742	26.9531800966	47.9563498167	42.8664515376
22	4.05525907038	-4.90042065367	3.76156597064	8.30087963052	-3.24747286908	4.79217630755	-0.33661426476	-0.246687289929	0.482121444166	0.440243316086	0.0135879796588	0.182506490162	-0.108825911543	-0.219101154819	0.320015728419	0.203388692147	-0.0176128833097	-0.0285165608564	0.183710155185	-0.0243189565067	0.243484032021	17.1582915	53.7898354689	46.0516079754
23	8.65328689023	-7.07461601281	-5.54732805232	8.07122340401	5.40068652537	7.16194711589	-0.062390606895	-0.277218389749	-0.0837976480473	0.0165358242672	-0.0556218115867	0.12180566707	-0.170690799689	0.0514158384133	0.0746171452998	0.0784457867294	-0.0241824477708	0.00455898829761	0.10410385196	0.00734144725557	0.1086262762	8.78140223872	50.9682959127	34.5701647566
24	6.47066995887	-1.53395030234	5.11764262665	7.11793753245	-2.09090189641	6.43526918998	0.355358749329	0.0559388414024	-0.384096341711	-0.174593877779	-0.268301669787	-0.413598065034	0.458847879744	0.346898504385	0.0461895272412	0.160216825627	0.035245591137	0.0320216480825	0.188534794478	0.0262971106153	0.182869861728	24.5477331756	33.2874166984	30.4879565308
25	1.93029759641	-0.81191575511	-0.217921232499	2.03751403005	0.39878776309	0.318245881148	0.0434490836289	-0.143463391103	0.153389890737	-0.0839707729224	0.0216444127034	-0.0908863862993	-0.0543296206159	-0.0471006376294	-0.0827485271706	0.123378545636	0.0160843385497	0.00828569279233	0.14625882384	0.000635089032777	0.111943046627	16.1178598688	47.2274788288	30.5372588821
26	7.80842862583	-2.65021675019	-4.89736735161	5.40808000218	-1.4832083167	7.39584405897	0.56432078573	-0.0816113042949	2.10171746071	0.287004095315	-0.213501433949	0.606753817977	-2.53458564023	-1.08955887936	-0.365634618752	0.361615225979	0.0881064888803	0.107574723516	0.293075268917	-0.0457382723127	0.408780826148	-0.660110787999	61.9624243761	34.6237042891
27	2.14450208768	-0.0404984353628	1.93620150142	2.31559946147	-2.73728453537	4.91182583365	-0.217145990781	-0.223946519891	0.46867044345	0.0359485645718	0.27159728469	0.216899313839	-0.340427973096	-0.153089810308	-0.0605339039842	0.134476843447	0.00227462513472	0.0361189832988	0.138280497927	0.0236545122253	0.179798833102	11.6139354025	57.8232766944	29.3499752876
28	2.66006133114	-0.747639968507	1.04720379644	7.07935322886	-5.8952000195	7.0602886387	0.151882854985	0.0705875095006	-0.115208820019	0.0407168856122	-0.211303996524	-0.298803877329	0.317109872862	0.266073357374	0.0895578436105	0.158682732093	0.0155191162116	-0.0237649155355	0.147245315824	-0.0444694463163	0.136212372999	23.1258516588	39.0495080295	36.1332846329
29	2.03280335772	1.27433279841	-1.14800626031	2.73154392779	0.830080625272	2.06649314813	0.0368914750634	0.0226057626647	0.093970262111	-0.0118080916989	0.0612022294905	-0.29547870129	-0.0201161775468	0.121309563501	0.0257872724018	0.0437666802931	-0.00873036805239	0.0024665325556	0.15177543193	-0.0215522231838	0.129720414023	24.4559972033	50.2531061966	32.2789640595
30	3.73284465835	4.50084984609	1.79955922612	7.73552259761	2.01953281596	2.80037854103	-0.00400534160934	0.166591203748	0.0706015557496	-0.149758154259	0.0420189781103	0.128961332382	-0.00620850668862	-0.00274998633348	0.00723212653409	0.134120270438	0.0170224311186	-0.0169568283455	0.150475427444	0.0248424836906	0.123188931427	9.1495390132	92.2874019373	18.8782675857
31	2.66259512029	0.494369214954	-1.20346171804	1.38652491883	-0.313926419912	3.37358346507	-0.0100396561918	0.478353805184	-0.297382446425	-0.469444080486	0.177975018833	0.17258080227	0.439875914661	-0.285459754862	-0.167865613734	0.400199354294	-0.0183434499764	-0.131406232731	0.252506750232	-0.00552756615444	0.199596218256	5.03018123543	84.5315450336	5.60981513715
32	0.44113734072	-0.509821037673	0.559581728532	0.987197163109	-1.6986555253	3.68397275986	-0.0920148524183	0.16518185691	-0.146753212058	-0.641237708256	0.144811297763	0.307651602428	0.346442490898	-0.308990800839	-0.0603789899758	0.364350082097	-0.055381257553	-0.0792970954518	0.214982497655	-0.020759307977	0.157540744568	5.77063588242	76.6806289221	12.0303123963
33	3.06120260809	-2.63283293353	2.32155875378	8.68356574825	-4.03440383192	7.31925848001	0.0423508643804	0.159959597734	0.128458563122	-0.314651294308	-0.033477956477	0.0423335069313	-0.537676948094	0.198585271408	-0.0515627331215	0.231052161558	-0.0173278266075	-0.000809013425279	0.116842305259	-0.011221047817	0.145434948416	17.7929475317	98.1146885515	13.2882683575
34	0.595269865471	0.500763229825	-0.463040787932	3.09817458664	-1.33344038769	1.48921546771	-0.022870894307	0.0640624151059	0.0196708800852	-0.27109228438	0.0201600477886	-0.0379455905309	-0.0287031232654	-0.028503721383	0.0209940998271	0.17009802102	0.00756316860916	-0.0146571930198	0.129743547861	-0.00821420142854	0.0897195488958	13.3492363287	81.954810041	15.1604400739
35	5.45010598326	-3.63528066549	-0.974373825872	6.64188011053	0.453931585551	3.18816945409	0.238269035381	0.389697832483	-0.157814512097	-0.709328584141	-0.251457052202	0.10388620759	0.120389016802	0.0463029408807	0.0790834054776	0.261313057141	-0.0299106327742	-0.00865672568578	0.169868498562	-0.00541626231431	0.0741531761925	17.9855842434	82.3516665736	7.71097445948
36	3.17287960817	-0.104820439644	0.265857294345	2.31478558665	-0.103885561265	0.618553088501	-0.0327087142642	-0.0342417072598	0.00348219862272	-0.17987895872	0.0264966280867	-0.295744902616	-0.0826942476676	0.192562323869	0.00506517937371	0.103915620509	-0.0201051242729	0.0102081669378	0.149000425064	0.0363115833735	0.132858827424	28.2635092755	92.3921843882	24.5866649087
37	1.5369681162	2.37443100049	-2.72590515142	7.88664230052	-3.47893069897	6.61605762247	-0.226335477017	-0.617190391	-0.68775310431	0.382970625727	-0.110753063203	-0.422885480086	0.292176811654	0.41731491151	0.212560765849	0.177059006037	0.0422240530596	-0.0246820640178	0.301785699125	0.14063195465	0.517008918734	39.9112215319	84.1829597055	33.7133422967
38	2.26942438047	2.41335605519	1.78642041955	3.00072395414	1.3586524336	2.26059511743	-0.233847342007	0.256964851866	-0.138039505458	-0.164646703013	0.153925863258	-0.77153186031	0.0952818620609	0.405574727601	-0.0139468564595	0.156695090692	0.0282669756074	0.006307833758	0.186255334574	0.0520363788279	0.319435092789	33.425298842	80.1837601692	21.5302962893
39	6.99724356977	4.50051794286	2.07245799589	7.51090110893	2.75959552753	7.16649673737	0.0889372830008	-0.505218737649	0.478534566566	0.0713644108094	-0.147813847896	-0.335038216041	-0.851446736728	0.419493143963	0.126868552677	0.213565369384	-0.0359649180045	-0.0426439252857	0.22823250932	-0.0541398068857	0.276464901587	23.5962955002	96.3596217371	36.7922966921
40	1.03405025567	-0.0315820859397	0.132268671313	1.98596801238	-0.145524547771	1.12024148295	0.00553247133607	-0.0141818974255	-0.00704416700925	-0.0770177476861	-0.085100253465	-0.231027210484	0.0217777526853	0.0499127619222	0.0866216484277	0.102372575021	0.00581601083557	0.000697528619622	0.147985331198	0.00906231783435	0.142206803299	24.4403910269	82.4724284858	29.1443527233
41	3.70461444563	1.72341885229	2.16058341292	4.02270754985	4.38067938594	5.86087757934	-0.0426735143652	0.162520155281	-0.156868498257	-0.356753504277	0.227561199697	-0.417674805451	0.661836829404	0.388064711951	-0.25035130838	0.263039403882	0.0241740703101	0.0555011079775	0.125181502466	0.00766683080905	0.225127194352	24.5522265575	69.7605164498	20.3577928803
42	4.2241555753	3.74794632925	-0.68270531656	5.17838537863	-2.92462031924	3.56940613507	0.0269842929949	-0.0684583779289	0.237171861871	0.339862703617	-0.276560196267	-0.495962423622	-0.325776840174	0.101776613225	0.275070634214	0.107377927847	0.00466172406866	-0.0323348803873	0.196491525577	0.0121240158629	0.262042418652	29.784653496	92.7614999945	32.6616049496
43	2.48059430179	3.83673922556	-2.32496232364	7.57486175965	-5.8194831879	5.06714410382	-0.0153951122071	-0.235712541645	-0.328983371528	0.209796654896	-0.183172810665	-0.79394327756	0.0341965165048	0.179661185794	0.290412766128	0.103535749745	0.00971432820898	-0.0546321317905	0.209167994755	0.0477174620784	0.2712377536	30.8460900693	81.3255773844	35.4748578401
44	4.32034139239	-2.32187954475	2.47193200183	4.39379959459	-2.38630010046	3.29003326766	-0.0586542617096	-0.02581883562	-0.00333467428299	-0.118188305707	-0.00337232603034	0.210132746318	-0.0222912133741	-0.140480027685	0.0227040747986	0.139586413743	-0.0248884345987	0.00450309588107	0.150841063939	-0.0433742133616	0.147271193909	-1.85817220275	34.831441219	23.8449695911
45	2.67321929126	0.741336629841	-0.505149164882	1.47706565599	0.680479219228	2.49613093917	-0.04720578677	-0.401570205222	0.862406051563	0.0496461619779	-0.253538956157	0.323861244328	0.169768813059	-0.414015679827	0.227093181211	0.0586583595494	-0.0244676534207	0.0235399809891	0.327895499078	-0.158772974787	0.581243255235	-14.7058673626	39.7626947599	32.6318123864
46	2.31719933408	2.28110006342	-1.88567010236	2.59216639725	-1.44254025657	2.13661197268	-0.155291180717	0.289356293729	0.251606104289	-0.105826979116	0.181191846374	0.765944463541	-0.0816539908657	-0.416338812875	-0.06430487498	0.139494007674	0.0313441271193	-0.00894239525959	0.199405607469	-0.0412895347297	0.333216014701	-8.2369885541	46.9264948975	21.7764821239
47	4.42884813169	4.97417594873	-4.82624978274	7.28948397836	-6.9062966919	7.64842307719	0.0625315681753	-0.459271596031	-0.458716034828	0.258256485281	-0.0901745910041	0.23323481314	0.588009644614	-0.194124605522	0.14746167157	0.245440588953	-0.0297738173497	0.0454647368167	0.194429614333	0.043952892217	0.271074833302	1.39195673285	30.8198017706	36.7745466788
48	1.29360091318	0.0589215173851	-0.360580292205	2.33152795624	-0.123105348876	1.31629524977	0.02957128296	-0.0258051350011	-0.0191095171829	0.058204468009	-0.0266283082529	0.266891691873	0.0298007812658	-0.144866889924	-0.00113283915604	0.0927982695765	-0.00895195606567	0.00688493719709	0.107014727214	-0.00739160899417	0.128566392186	0.746404129147	44.5752226289	29.2681679704
49	4.1357989924	2.23155234273	-3.59654778935	3.18895314215	-1.20633852452	4.87288332526	-0.0733589378314	0.236082127764	0.226625509405	-0.397496189408	0.118748648707	0.338033006257	-0.784775409173	-0.54526327227	-0.238194919813	0.224406929468	0.0363926688618	-0.0365913495326	0.129488898741	-0.00236233163707	0.20836888793	0.558378865025	57.2775257698	20.5036206287
50	4.56772347293	3.12989391633	-0.0424783723678	4.61456334714	3.03611806087	4.39304505266	0.090665493656	-0.177602432065	-0.30871534602	0.435002838866	-0.482408567333	0.483655704266	0.415973562998	-0.150512821134	0.318802565464	0.113441680035	0.00967413328703	0.0292468958238	0.168875333438	-0.0157412649128	0.251458870605	-4.48785741892	34.2130353111	32.8492384373
51	2.86301869067	4.74618319761	2.65619641071	9.15450613715	6.42304907752	5.36468442114	0.0179119993398	-0.12573262099	0.27328158148	0.207685517752	-0.244066451564	0.968069274121	0.0264989385975	-0.212435012067	0.357992936072	0.0969864860117	0.00655368786746	0.0578372704384	0.213701723983	-0.0466077002126	0.294739262495	-6.04285253702	44.3984661747	34.5908869574

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 30 through 52 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 53 through 67 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 68 through 79 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 80 through 94 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 95 through 104 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 105 through 115 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 116 through 127 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 128 through 132 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 133 through 150 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 151 through 169 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 30 through 52 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 53 through 67 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 68 through 78 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 79 through 94 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 95 through 104 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 105 through 110 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 111 through 150 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 151 through 169 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 30 through 52 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 53 through 62 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 63 through 79 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 80 through 94 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 95 through 104 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 105 through 115 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 116 through 127 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 128 through 132 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 133 through 138 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 139 through 150 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 151 through 169 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 30 through 52 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 53 through 79 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 80 through 104 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 105 through 115 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 116 through 150 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 151 through 169 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 30 through 67 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 68 through 79 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 80 through 104 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 105 through 115 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 116 through 127 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 128 through 138 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 139 through 150 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 151 through 169 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 30 through 62 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 63 through 79 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 80 through 104 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 105 through 115 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 116 through 127 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 128 through 138 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 139 through 150 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 151 through 167 )

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