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- PDB-8gkm: A1 Leu graft + Leu: Adenylation domain 1 core construct from teic... -

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Open data

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Basic information

Entry

Database: PDB / ID: 8gkm

Title

A1 Leu graft + Leu: Adenylation domain 1 core construct from teicoplanin biosynthesis, leucine selection pocket graft; leucine bound

Components

MbtH-like short polypeptide
Non-ribosomal peptide synthetase

Keywords

LIGASE / AMP-binding enzyme / NRPS / Adenylation domain

Function / homology

Function and homology information

siderophore biosynthetic process / amino acid activation for nonribosomal peptide biosynthetic process / secondary metabolite biosynthetic process / lipid biosynthetic process / phosphopantetheine binding / catalytic activity / cytosol
Similarity search - Function

Biological species

Actinoplanes teichomyceticus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.89 Å

Authors

Hansen, M.H. / Cryle, M.J.

Funding support

Australia, 2items

Citation

Journal: Nat Commun / Year: 2023
Title: Resurrecting ancestral antibiotics: unveiling the origins of modern lipid II targeting glycopeptides.
Authors: Hansen, M.H. / Adamek, M. / Iftime, D. / Petras, D. / Schuseil, F. / Grond, S. / Stegmann, E. / Cryle, M.J. / Ziemert, N.

History

Deposition	Mar 20, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 6, 2023	Provider: repository / Type: Initial release
Revision 1.1	Dec 13, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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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	8gkm.cif.gz	610.7 KB	Display	PDBx/mmCIF format
PDB format	pdb8gkm.ent.gz	419.7 KB	Display	PDB format
PDBx/mmJSON format	8gkm.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8gkm_validation.pdf.gz	981.6 KB	Display	wwPDB validaton report
Full document	8gkm_full_validation.pdf.gz	984 KB	Display
Data in XML	8gkm_validation.xml.gz	34.6 KB	Display
Data in CIF	8gkm_validation.cif.gz	49.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gk/8gkm ftp://data.pdbj.org/pub/pdb/validation_reports/gk/8gkm	HTTPS FTP

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Related structure data

Related structure data	8gicC 8gj4C 8gjpC 8glcC C: citing same article (ref.)
Similar structure data	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	#78 - Jun 2006 Luciferase similarity (6) #90 - Jun 2007 Fatty Acid Synthase similarity (6) #153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #164 - Aug 2013 Serotonin Receptor similarity (1) #171 - Mar 2014 Neurotransmitter Transporters similarity (1) #246 - Jun 2020 SARS-CoV-2 Spike similarity (1) #4 - Apr 2000 Collagen similarity (1) #116 - Aug 2009 Sulfotransferases similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#78 - Jun 2006
Luciferase
similarity (6)
#90 - Jun 2007
Fatty Acid Synthase
similarity (6)
#153 - Sep 2012
Pyruvate Dehydrogenase Complex
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#164 - Aug 2013
Serotonin Receptor
similarity (1)
#171 - Mar 2014
Neurotransmitter Transporters
similarity (1)
#246 - Jun 2020
SARS-CoV-2 Spike
similarity (1)
#4 - Apr 2000
Collagen
similarity (1)
#116 - Aug 2009
Sulfotransferases
similarity (1)

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Assembly

Deposited unit

A: Non-ribosomal peptide synthetase

B: Non-ribosomal peptide synthetase

C: MbtH-like short polypeptide

D: MbtH-like short polypeptide

hetero molecules

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

A: Non-ribosomal peptide synthetase

D: MbtH-like short polypeptide

hetero molecules

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

B: Non-ribosomal peptide synthetase

C: MbtH-like short polypeptide

hetero molecules

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

Unit cell

Length a, b, c (Å)	41.805, 123.415, 175.171
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁
Space group name Hall	P22ab(z,x,y)
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y+1/2,-z+1/2 #4: -x,-y+1/2,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 2 through 38 or resid 40...
d_2	ens_1	(chain "B" and (resid 2 through 38 or resid 40...
d_1	ens_2	chain "C"
d_2	ens_2	(chain "D" and resid 3 through 62)

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	SER	GLY	A	1 - 37
d_1	2	ens_1	LEU	VAL	A	39 - 48
d_1	3	ens_1	ARG	ASP	A	50 - 63
d_1	4	ens_1	VAL	PRO	A	65 - 88
d_1	5	ens_1	VAL	ASP	A	90 - 123
d_1	6	ens_1	ALA	SER	A	129 - 146
d_1	7	ens_1	ILE	GLY	A	148 - 230
d_1	8	ens_1	PHE	MET	A	232 - 284
d_1	9	ens_1	ALA	GLY	A	286 - 304
d_1	10	ens_1	PRO	ARG	A	306 - 343
d_1	11	ens_1	ALA	GLY	A	345 - 382
d_1	12	ens_1	ALA	ASP	A	384 - 385
d_1	13	ens_1	L	L	B
d_2	1	ens_1	SER	GLY	E	1 - 37
d_2	2	ens_1	LEU	VAL	E	39 - 48
d_2	3	ens_1	ARG	ASP	E	50 - 63
d_2	4	ens_1	VAL	PRO	E	65 - 88
d_2	5	ens_1	VAL	ASP	E	90 - 123
d_2	6	ens_1	ALA	SER	E	126 - 143
d_2	7	ens_1	ILE	GLY	E	145 - 227
d_2	8	ens_1	PHE	MET	E	229 - 281
d_2	9	ens_1	ALA	GLY	E	283 - 301
d_2	10	ens_1	PRO	ARG	E	303 - 340
d_2	11	ens_1	ALA	GLY	E	342 - 379
d_2	12	ens_1	ALA	ASP	E	381 - 382
d_2	13	ens_1	L	L	F
d_1	1	ens_2	THR	LYS	G - A	1 - 60
d_2	1	ens_2	THR	LYS	H - B	1 - 60

NCS ensembles :

ID
ens_1
ens_2

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.999699504518, 0.0233648366029, 0.00741519235776), (0.0230304746735, 0.998836936611, -0.0423600200404), (-0.00839630296574, -0.0421765156459, -0.999074893902)	37.890090653, 1.10008697741, 75.6103751663
2	given	(-0.994273634086, 0.0845652711387, -0.0653349483705), (0.087692943041, 0.995057809064, -0.0465822322481), (0.0610728114805, -0.0520448992472, -0.996775521449)	40.311342025, -0.81764554267, 73.7686093374

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Components

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Protein , 2 types, 4 molecules ABCD

#1: Protein	Non-ribosomal peptide synthetase Mass: 42145.809 Da / Num. of mol.: 2 / Mutation: H237Y, L287M, L295M Source method: isolated from a genetically manipulated source Source: (gene. exp.) Actinoplanes teichomyceticus (bacteria) Gene: tcp9 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q70AZ9
#2: Protein	MbtH-like short polypeptide Mass: 7636.309 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Actinoplanes teichomyceticus (bacteria) Gene: tcp13 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q70AZ5

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Non-polymers , 5 types, 363 molecules

#3: Chemical	ChemComp-LEU / LEUCINE Type: L-peptide linking / Mass: 131.173 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₁₃NO₂ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Chemical	ChemComp-ACY / ACETIC ACID Mass: 60.052 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₄O₂
#6: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 358 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.27 Å³/Da / Density % sol: 45.8 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 6 Details: 0.1 M MMT (L-Malic acid, MES and Tris in a ratio of 1:2:2), pH 6 and 25% w/v PEG 1500

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9536 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 11, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9536 Å / Relative weight: 1
Reflection	Resolution: 1.89→43.79 Å / Num. obs: 73788 / % possible obs: 99.85 % / Redundancy: 2 % / B_iso Wilson estimate: 28.7 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.03607 / R_sym value: 0.03607 / Net I/σ(I): 9.93
Reflection shell	Resolution: 1.89→1.958 Å / R_merge(I) obs: 0.6918 / Num. unique obs: 7226 / CC_1/2: 0.599 / R_pim(I) all: 0.6918

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.89→43.79 Å / SU ML: 0.2053 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 23.0546
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2197	3701	5.02 %
R_work	0.1894	70087	-
obs	0.1909	73788	99.5 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 36.07 Å²

Refinement step

Cycle: LAST / Resolution: 1.89→43.79 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6651	0	30	358	7039

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0037	6855
X-RAY DIFFRACTION	f_angle_d	0.748	9353
X-RAY DIFFRACTION	f_chiral_restr	0.0479	1046
X-RAY DIFFRACTION	f_plane_restr	0.0063	1245
X-RAY DIFFRACTION	f_dihedral_angle_d	10.6548	2466

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.491193908965
ens_2	d_2	B	X-RAY DIFFRACTION	Torsion NCS	0.627690336802

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 (%)
1.89-1.91	0.3802	127	0.3928	2340	X-RAY DIFFRACTION	88.23
1.91-1.94	0.3237	156	0.3183	2637	X-RAY DIFFRACTION	99.86
1.94-1.97	0.3132	148	0.3087	2656	X-RAY DIFFRACTION	99.82
1.97-1.99	0.3489	113	0.2867	2715	X-RAY DIFFRACTION	99.96
1.99-2.03	0.2972	134	0.2657	2642	X-RAY DIFFRACTION	99.96
2.03-2.06	0.2895	156	0.2519	2663	X-RAY DIFFRACTION	100
2.06-2.09	0.2654	142	0.2365	2712	X-RAY DIFFRACTION	100
2.09-2.13	0.2313	136	0.2148	2647	X-RAY DIFFRACTION	100
2.13-2.17	0.2497	162	0.2127	2661	X-RAY DIFFRACTION	99.96
2.17-2.22	0.2443	118	0.2053	2707	X-RAY DIFFRACTION	100
2.22-2.27	0.2297	165	0.2038	2632	X-RAY DIFFRACTION	99.96
2.27-2.32	0.2495	143	0.2011	2728	X-RAY DIFFRACTION	99.97
2.32-2.38	0.2211	145	0.1896	2652	X-RAY DIFFRACTION	100
2.38-2.44	0.2577	142	0.182	2686	X-RAY DIFFRACTION	99.93
2.44-2.51	0.2003	134	0.1869	2691	X-RAY DIFFRACTION	99.89
2.51-2.59	0.2126	143	0.1765	2721	X-RAY DIFFRACTION	99.97
2.59-2.69	0.2211	150	0.1725	2666	X-RAY DIFFRACTION	99.96
2.69-2.79	0.2422	147	0.17	2744	X-RAY DIFFRACTION	99.97
2.79-2.92	0.1836	143	0.1668	2674	X-RAY DIFFRACTION	99.96
2.92-3.08	0.1518	153	0.1601	2713	X-RAY DIFFRACTION	99.97
3.08-3.27	0.1976	139	0.1652	2747	X-RAY DIFFRACTION	100
3.27-3.52	0.2371	120	0.1689	2783	X-RAY DIFFRACTION	99.97
3.52-3.87	0.1919	142	0.1603	2726	X-RAY DIFFRACTION	99.97
3.87-4.43	0.1859	152	0.1653	2754	X-RAY DIFFRACTION	99.93
4.43-5.59	0.1841	142	0.1733	2814	X-RAY DIFFRACTION	99.83
5.59-43.79	0.2403	149	0.208	2976	X-RAY DIFFRACTION	99.74

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	1.82643852938	-0.797615004625	-0.796925038033	4.07611038846	2.21477577851	2.10687527268	0.10376573272	0.425707574271	-0.422978852456	-0.361456939716	-0.256573508516	0.413639182707	0.0872294201357	-0.366477939394	0.0960507863609	0.254920989907	-0.0524330016279	-0.0575317077596	0.359426040174	-0.0106313705898	0.347456755367	4.69639434392	-47.4187267793	52.7810839015
2	6.03037908024	2.07487566913	1.98669180433	4.38212149369	0.784906319201	4.63523537464	0.261578679122	-0.0802557206023	-1.28631961008	0.210985577759	0.0422528774319	-1.16277972079	0.148000580301	0.472247423652	-0.39959710056	0.354881932413	-0.00827917518775	-0.00959323233626	0.322609179919	0.00815588094941	0.539732490958	19.7503867557	-56.1739590505	56.244274797
3	2.67228742959	0.144076695074	-1.28551596626	1.98413492087	-1.05235923148	6.46575542039	0.102464193843	0.479059914493	-0.688665800096	-0.221869791275	0.206478500552	0.562459055863	1.1145034078	-0.618248380888	-0.363408274522	0.398341565225	-0.0672280783036	-0.0530770947907	0.260541295383	-0.0163619087675	0.465097095473	9.42510922109	-55.9590521403	58.6544094639
4	4.64622809072	1.38281581694	0.483998901051	3.96888255994	1.34393917689	8.16269065122	0.0976553946575	-0.414838146493	-0.113741126933	1.51807793076	-0.339534224814	-0.459170271766	1.05653018073	-0.152702763378	0.257508170917	0.468309854692	-0.0722108567865	-0.033958359319	0.287980054382	0.114191470793	0.445929379783	5.8313266897	-52.4518099304	73.758045735
5	5.80284980846	-1.01113874946	0.0666021644829	2.87910994668	0.307305723593	2.05223545986	-0.325955406489	-0.438751091331	0.541151393867	0.355546279543	0.186047353478	0.306298161521	0.186008117772	-0.424639426545	0.117485239853	0.270002105437	-0.00595230380314	0.00806686315249	0.371969765112	0.000558038579361	0.286428471657	8.94949125847	-42.4147137119	73.9587267723
6	1.50478911535	-0.0729695072813	-0.353187235448	1.79476557604	0.408317653039	1.82804876422	-0.095611560533	-0.117087860164	-0.000895017268784	-0.10925014674	0.062003191242	-0.124292850517	0.180343759976	0.232225724217	0.043941884726	0.241161597211	0.00298754642808	-0.00411373548303	0.268227956555	0.016019668993	0.288462776159	15.6075859945	-44.9281012034	67.5784449003
7	2.09932810284	-0.336546889792	-0.450541202532	2.54887217629	1.16494472128	1.91917325862	0.0690359135994	-0.364888127853	0.14587688951	0.287424624967	0.0894272457444	-0.314782244761	-0.0369711456361	0.459082183199	-0.132500435021	0.397719556145	-0.0183412101894	-0.026788663068	0.36204480973	-0.0213932568448	0.337678941956	18.0989576748	-39.5248931014	78.2505067049
8	1.53751523478	0.131869448042	-0.793690750925	2.57930212648	1.59428174436	2.83523968051	-0.0249170463227	-0.0479193602082	-0.324818782495	0.541818052609	-0.0283713584608	-0.105854149245	0.39072699768	0.284524790458	0.0410567356549	0.480400217213	0.0423857000061	-0.0367767804977	0.338201045049	0.00605187703899	0.318128421356	18.5003403683	-49.5605765056	79.7766682477
9	2.22806712298	-1.62026175836	1.186724109	4.35720633687	-1.61678537038	3.55190009091	-0.18981430289	0.110283994795	-0.704131223309	-0.125052140793	0.428415951927	0.878601233328	0.881398105347	-0.0415421716139	-0.194606739559	0.820734761968	-0.100243173561	0.0505639857374	0.473459423555	-0.0494806023678	0.594825659299	3.76628138454	-55.519022033	71.4313485164
10	3.96724781712	0.310493906674	0.416842931154	3.86832902833	0.702367640757	4.0999168558	0.289794489011	-0.145633032172	0.318980582967	0.488780243228	-0.136709076939	-0.0999228508455	-0.139003959646	0.232302392664	-0.225719372571	0.342920869205	-0.0290323712582	-0.0116063517866	0.289212886428	0.0233359888561	0.268370484175	10.5996980561	-32.445628522	67.7913958915
11	1.73504218628	-0.303453933545	0.256356639128	2.02349474843	-0.922719088311	1.87513235167	-0.0113999713671	0.063652011963	-0.150557524478	-0.117070663146	0.0169862472529	0.0596499758244	0.0485815178586	0.0907603579294	-0.00392339947641	0.246290611949	-0.0151143038349	-0.0034401138203	0.257288860173	-0.00167711742972	0.245314678066	18.3618114456	-41.6459574016	54.8927766966
12	3.12948914778	0.985791628912	0.235595454827	1.60064787577	-0.137617060622	1.45714603336	0.126689443503	-0.239568707316	-0.498231500328	0.00832522521054	-0.0088083765657	-0.116845494009	0.106747963856	0.0536257106686	-0.112583560626	0.331613195141	-0.0059166588431	-0.01730446875	0.322641934315	-0.0214707582232	0.296333224395	31.3044864344	-44.9543703905	50.3749538249
13	4.32422200654	-0.204214933989	-2.05900307591	0.896373166931	0.177447247193	3.30059194503	-0.0513872408448	-0.480937081053	-0.0601747939731	0.0885192608162	-0.0213773717748	-0.30479594711	-0.0422735878283	0.723319932982	0.0662283093957	0.322318370344	-0.00135725484197	-0.0295602621297	0.371186862045	0.00122934935476	0.320384282473	35.821200061	-33.3064527103	51.4816235622
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21	2.07015812172	-0.921351113107	0.484132687246	4.48092566949	-2.23780705614	3.12916536969	-0.175194629501	-0.419819298545	-0.090631892205	0.740513371832	0.104606102419	-0.758999914535	0.13097992507	0.0156951192295	0.0816876323826	0.422240793339	0.0785415312903	-0.0702900626051	0.317986126203	-0.0049138643081	0.324840815436	32.8329918897	-47.3064272492	24.4665306187
22	4.64721906599	-1.11919089765	0.273032720487	3.84396201419	-0.366014882866	3.60410828417	-0.0151756768566	-0.250898197024	-0.373458275882	-0.24027279221	0.0121336338009	0.38841318417	0.230555515004	-0.38460858414	0.0256075125439	0.395211469362	0.0277560024702	0.0186867556533	0.31680355082	-0.00654721903418	0.317792209219	19.8446340079	-56.5585208105	22.687945575
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28	3.12648092505	0.0551511995642	-0.172744342944	4.12736311444	-1.90780842639	4.05632502934	-0.100334800322	0.0110866289313	-0.644915431023	-0.305644487916	0.0913469447715	-0.532280555056	1.05723929866	-0.441825787712	-0.0455106927127	0.872160403915	-0.133056629044	0.0293384364898	0.4509322429	-0.115743478556	0.458426599093	22.1762712531	-53.462431937	-0.624141415905
29	2.65765950776	-0.399912262653	0.635003535269	4.11869887675	-0.286892556546	1.11880810912	0.0931590142892	0.120657774038	-0.47517033056	-0.514135043101	-0.0561482252048	-0.405075908008	0.493430270711	0.199951827752	-0.0535154313237	0.431969707865	0.0380154058793	0.00868300293605	0.335415675085	-0.0110585531804	0.356840430047	32.0565584038	-43.9786689596	9.16094891948
30	7.5526623842	-1.7182721198	2.81331177108	4.89929098942	-3.48772555627	6.74055153264	-0.272428594027	-0.179267259203	0.732815379581	-0.30942367963	0.339059133557	0.454355409337	-0.499298160077	-0.411978462502	0.159000867755	0.318875392079	-0.0254760093377	-0.0620663765475	0.325911619963	-0.0148930405481	0.37445260837	24.4720688043	-30.815638586	8.14408661964
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32	2.5666666603	-1.24505130302	-0.181055644419	2.76392158574	-0.823019119455	2.88444267473	0.106933186676	0.208182482458	-0.351057925646	0.0939831364951	-0.0155331312763	0.729896818541	0.362517691264	-0.463403492118	-0.109583444882	0.385815856561	0.00898388709457	-0.00282320135228	0.442785808408	-0.0122430723371	0.412775612549	5.98299581571	-45.4375510921	26.9927762759
33	5.15273894772	1.72831602497	-2.01195276061	1.41641349194	-0.959161256753	3.40968820032	-0.193506700471	0.457672436347	0.119512057216	-0.0155539718312	0.0858914752989	0.573774907529	-0.0635522378558	-1.0004259226	0.113027030836	0.366623184289	0.0380881414962	-0.0566113483755	0.468365354171	-0.0625700171832	0.373146392009	1.95274872999	-33.0542067293	24.3188791531
34	2.72944087045	-0.0370338925228	-0.456945889544	2.9394530829	0.328730088525	1.65653050459	0.0520840095443	-0.161730368316	0.165720260754	0.193135429502	-0.0942391966071	0.145892933474	0.0284110991069	-0.214279490471	0.0606196224386	0.304874453728	0.0255339242751	-0.0170943170521	0.433469235623	-0.0252638160728	0.284920349974	6.99553952328	-33.5053562536	31.8168292182
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36	2.11280595531	-1.42778870549	0.743244555438	5.80205564202	-4.26437132538	3.77116565705	-0.032171038668	-0.120747755063	-0.0746495082128	0.218865132796	0.030278297308	-0.244826109257	-0.475405655447	0.134367143942	-0.0939047302564	0.606800419198	0.0578745457653	-0.0285594615359	0.377567358115	-0.0384180570949	0.313801802646	9.35830423626	-25.7879139337	37.9884220306
37	8.38897785129	-2.34447778522	-1.25945699334	1.93557355336	0.284978781716	1.76003753878	0.232041035148	-0.389612891853	0.59799992556	0.473457085835	-0.0323595375079	-0.3081567538	-0.0729851121033	0.123592513311	-0.277880481064	0.437197479812	-0.00343995472476	-0.0384620789142	0.293863150185	-0.0409403209287	0.313005804153	20.849643984	-24.3400952211	28.9923735776
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39	2.27517496614	-0.411758067785	-1.41842120395	1.711086116	-0.202078999366	2.89997888897	0.0899068138434	-0.176580569527	0.194800212688	0.0699329681247	0.124789544541	-0.119758131345	-0.336360591601	0.0691118726302	-0.193860485054	0.425084031647	-0.0108579833734	-0.0474680752156	0.246232804986	-0.00974556406374	0.272674748499	26.4098184474	-18.5772922429	16.8897272964
40	5.28892837266	-0.139048029491	-0.66984914437	6.23636928293	-1.78960129561	6.33774625039	-0.165351087916	0.344562673588	0.212436762538	-0.526236206705	0.552226967179	0.662220773762	-0.853493781707	-0.943658876657	-0.33697890283	0.440895089364	0.0727862231571	-0.0129726588969	0.444850994312	-0.0173705148198	0.316577701775	14.2113971005	-16.0400351451	19.517223871
41	9.74403213428	1.49956026036	-2.53904936077	9.43502305887	-0.79880467872	2.72327570759	0.388759968868	0.31738351839	1.34272304144	-0.277994552638	0.717974956001	0.449276069997	0.508605906495	-1.40042318213	-0.999984111378	0.543073213738	-0.0102939898812	0.039490339216	0.397414150688	0.0612372550846	0.475106922665	24.6744405236	-8.99383952517	10.6880511694
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45	5.49885205518	2.05014120232	-2.442320603	4.27088194664	1.78062780312	6.23737446145	0.00901561322395	-0.22262778439	0.210935491352	0.622426515857	-0.171202231063	-0.852832737341	0.483071266653	0.39799867347	0.300627217438	0.261622486062	0.0350768764199	0.00716037792072	0.428858168456	-0.0165687120488	0.432857977498	39.4377491657	-23.1535398225	8.51921952998
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47	8.49358914603	-2.94543804086	0.622487418131	4.49979045402	-2.7588992901	5.08535966168	0.265449942201	-0.378862804068	-0.686381624968	1.5567997176	0.485305392998	-1.25865406732	0.202991388042	0.307038711972	-0.911168279182	0.709053250528	-0.175178795698	-0.0989896788538	0.449178057517	-0.169171320956	0.464673225296	39.5893156218	-10.0650843869	16.6494969189
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49	4.95545498454	-1.06531290528	2.26958248417	5.15832910785	-1.54483589161	6.05070674589	-0.512027052293	0.341176493807	0.337724186792	-0.562120371868	-0.062614609197	-1.45247081328	-0.067432189561	0.645297155031	0.444708118299	0.422254711962	-0.0696852019712	0.0757548633051	0.439382486033	-0.023398091346	0.501290256519	40.1763319085	-9.37324626813	2.24267257145
50	4.88147065406	-2.95470346055	0.169052876237	4.75827173014	1.36589277794	1.97011946241	0.783879271285	0.184165383269	0.39859717399	-0.281292121022	-1.015088465	-0.619444399623	-1.06008258418	-0.457422705385	0.158931944467	0.61321593465	0.0664122198156	0.0526975293947	0.339393294431	-0.00491638926551	0.380258682266	29.7208320656	-9.24764872739	0.0780046412073
51	5.80183825544	1.93555767067	0.824129698443	1.65695797009	1.40119969473	8.97611040517	0.270293619631	0.725403803359	1.35645813389	0.300319431484	0.341152706863	0.789912909578	-1.40030711	0.994897066476	-0.744692471076	0.491856289125	0.00202498640953	0.0588812370405	0.361259445008	0.0885445978584	0.42810133778	33.0234602257	-12.8299798119	-1.2426368388
52	1.74964450383	-0.347072227756	-0.851976357486	3.44469184287	0.580156061641	3.86739169962	-0.132708812557	0.586515578077	-0.200454089535	-0.442680557862	0.209413428642	-0.379336027245	0.088617860118	0.0859918501608	-0.108135058444	0.395691964993	-0.0401259514854	0.0611464935167	0.378758054489	-0.0493010061257	0.373867485754	36.2426781379	-18.4000394029	-2.20337773857
53	9.82407046974	-9.4067781586	4.1521589332	9.01689806976	-3.98095780343	1.75461950358	0.327672960925	1.17409322809	-0.565866040951	-1.33411668359	-0.396849174839	-0.899085879776	1.73655295995	1.09329351851	0.0413168416681	0.532234859864	0.0133849851201	0.0267205277297	0.267271229993	-0.109988695051	0.391901088842	37.8260404067	-24.6212351059	0.979759578537
54	4.39654562095	3.14838513385	-1.61770586237	4.75811585584	0.682911427153	3.26733264652	-0.628767309736	0.0973737276614	-1.58162334125	-1.03301440156	0.64928962553	0.242379900809	0.894476958443	1.45761677197	0.16466149754	0.79420807152	0.041677180354	0.000100647281654	0.840307024741	-0.240468730157	1.08532481895	39.1721070039	-30.0139212188	6.95084672854
55	8.20958381602	0.228884543613	-0.390708106427	4.3325925212	-0.0329672010021	5.82420969811	0.261704391928	0.206705648388	0.858919010111	-0.260709785419	0.349161021363	-0.295953113169	0.265648429276	0.84952802684	-0.478117083714	0.543659109401	-0.01303440931	0.0334149139455	0.338539030866	-0.0561107278311	0.4478390554	14.2362576893	-7.45197183949	64.8279166481
56	2.66693535771	-0.639506020458	-0.328334525531	6.57570039474	3.51369800522	6.2319834177	0.314641446773	-0.371098294601	-0.150214178145	1.28504404978	-0.0309069918076	-1.21744491955	0.443087905402	0.358045675038	-0.469061663475	0.603114231137	-0.0308376888878	-0.132945264674	0.2920282389	-0.0202951104737	0.525113805149	15.4869010961	-5.63908068862	71.5275534622
57	4.59649281601	2.5253112023	1.7319271656	7.05968278404	2.13185483175	4.64753689744	-0.111372066161	-0.0164542278431	0.678142918325	0.814602951534	-0.234920441416	1.04580413231	-0.173424984411	-0.358943856466	0.3096647055	0.414696789335	0.0592763044035	0.0362260289982	0.300993291627	-0.0197311641429	0.333414059911	1.95866087852	-10.5655933618	69.511157399
58	6.48671942974	-2.22390356008	-2.96924800147	3.28000088593	-1.05279586802	7.18401732079	0.0540570330921	-0.579562518522	-0.44596085586	0.0127019451603	-0.569530313006	0.855354343009	-0.237032065783	-0.0117820877129	0.332431547801	0.360376759898	-0.0803327539421	0.0325452571939	0.323245289629	0.0138366293715	0.405792076395	-1.22274344201	-20.9045312428	68.7692522965
59	1.95125392478	1.08067021805	-0.13641639538	7.51258247499	-0.356792193048	1.8248612865	0.125617836787	-0.158401200101	0.172396162117	0.42088768593	0.0599892640381	0.780015143455	-0.293157990786	-0.167664869326	-0.0631627534547	0.475120654135	0.0279605881621	0.0666621000725	0.30548360944	0.00561927162433	0.311552253426	5.36318977183	-7.43047071008	66.0090927996
60	9.26943493961	5.0262735526	-3.03574456785	3.1624031628	-0.981850182603	2.1998054277	-0.252977813207	1.15608925396	0.566225284286	-0.551864110756	0.075888721667	0.324371059553	0.0336735165027	-0.660481951465	-0.0985149374978	0.468609627177	0.0680260810151	-0.126000800798	0.438136996052	0.0702394031112	0.431837008454	-0.143606766071	-6.87226078182	60.8914591243
61	6.00358058554	-0.35699801861	-0.68050026734	4.39238879659	1.71383425704	6.44959386327	-0.525961889287	0.0962078335757	1.05480322542	-0.385598723039	0.0646595415258	0.444721125364	-0.238557308385	-0.916440321694	0.499252846582	0.337102041563	0.018818643961	-0.0303981113254	0.390260863002	-0.00631058583214	0.548273502827	-3.65274040849	-13.3467114121	62.8474548487
62	2.22414423359	1.34454413466	0.794122115402	2.81511414005	1.18245111757	3.30333603211	0.00294368805048	-0.0210044307837	-0.131792319886	0.470074620547	0.235327106958	0.817096884045	0.306640167691	0.528008892795	-0.26216672425	0.360472763454	0.0834292152558	0.0871038835702	0.390712418509	-0.0411070398345	0.510751967934	-1.74521474166	-8.47434478097	73.8501016934
63	4.31809852058	1.06224664494	-0.288420808891	5.68644699423	0.418592753487	5.30541926137	0.555763845013	0.0473493029935	1.00387624368	0.63067396103	-0.566174143383	-0.200590371421	-0.00801061037381	-0.159743491491	-0.135715708142	0.505944417994	0.080318414366	0.0503841714219	0.319885166393	0.0187493923106	0.266285258749	7.39949833761	-5.66496060793	74.5308670299
64	3.71271198037	1.57461560907	1.77861099199	2.04983771935	0.664849935819	8.76951487646	-0.220681049794	-0.821594671164	0.199429262868	-0.297489213541	0.781656261462	-0.557986530515	-1.03373859552	-0.641490956042	-0.451942834358	0.581318917335	-0.0381870312161	0.03539556354	0.505243000853	-0.0562816181972	0.406859950569	7.60169438566	-10.33777974	77.8362876582
65	4.9431620737	-0.81356211601	-0.538629688365	5.67647029709	-0.588821004644	5.80358830727	-0.0715820433242	-1.68530186205	0.211425673565	0.787051767266	0.642196815253	0.590184302405	0.374274552731	0.574050397099	-0.554793628776	0.509301112834	0.0563530416015	0.113500690685	0.50112165755	-0.0203006898872	0.358204659773	2.82350171318	-15.8053198575	79.2335752484
66	3.21759140017	2.00921521486	1.55467471593	4.16289467554	1.99589712827	5.43574928266	0.324361729069	-1.04718507962	-0.389873609226	1.98616333398	-0.235694933413	1.76561678238	0.6679067283	-0.962066652311	-0.039976788327	0.516952854411	-0.0369629650191	0.118702888372	0.446784773658	0.100737766879	0.492881342834	0.423148162693	-21.9759022429	76.4878727372
67	5.57487801487	0.506847883838	1.40744187508	2.7315618457	-0.912702002511	3.57428940985	-0.381460884751	0.525151824082	0.902582080415	0.725157080045	-0.236102961841	-0.728253362459	-0.102148676219	0.0750249698235	0.357283297752	0.599429864621	0.0411215429147	-0.0840441982391	0.473255992924	0.0123053861962	0.68045381981	-1.60432310973	-27.4451906779	71.2395112002
68	0.852127284078	-0.184132565763	-0.744188716168	1.23329747971	-0.498955308568	3.4988018255	-0.124493562948	-0.880597360817	-0.0112386730023	0.607105482332	0.244584006757	0.35359350162	0.24150394101	-1.05534997975	-0.206760324193	0.995001455639	0.0178388893593	0.0855735483806	0.757959640645	0.101179133205	0.639150089767	-6.3358601103	-30.9184531588	69.2270244882

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	(chain A and resid 2:16)	A	A	2 - 16	1 - 15
2	2	(chain A and resid 17:28)	A	A	17 - 28	16 - 27
3	3	(chain A and resid 29:38)	A	A	29 - 38	28 - 37
4	4	(chain A and resid 39:49)	A	A	39 - 49	38 - 48
5	5	(chain A and resid 50:59)	A	A	50 - 59	49 - 58
6	6	(chain A and resid 60:86)	A	A	60 - 86	59 - 85
7	7	(chain A and resid 87:107)	A	A	87 - 107	86 - 106
8	8	(chain A and resid 108:124)	A	A	108 - 124	107 - 123
9	9	(chain A and resid 125:135)	A	A	125 - 135	124 - 134
10	10	(chain A and resid 136:161)	A	A	136 - 161	135 - 157
11	11	(chain A and resid 162:213)	A	A	162 - 213	158 - 209
12	12	(chain A and resid 214:230)	A	A	214 - 230	210 - 226
13	13	(chain A and resid 231:245)	A	A	231 - 245	227 - 241
14	14	(chain A and resid 246:278)	A	A	246 - 278	242 - 274
15	15	(chain A and resid 279:292)	A	A	279 - 292	275 - 288
16	16	(chain A and resid 293:300)	A	A	293 - 300	289 - 296
17	17	(chain A and resid 301:314)	A	A	301 - 314	297 - 310
18	18	(chain A and resid 315:324)	A	A	315 - 324	311 - 320
19	19	(chain A and resid 325:374)	A	A	325 - 374	321 - 370
20	20	(chain A and resid 375:389)	A	A	375 - 389	371 - 385
21	21	(chain B and resid 2:14)	B	E	2 - 14	1 - 13
22	22	(chain B and resid 15:30)	B	E	15 - 30	14 - 29
23	23	(chain B and resid 31:46)	B	E	31 - 46	30 - 45
24	24	(chain B and resid 47:54)	B	E	47 - 54	46 - 53
25	25	(chain B and resid 55:82)	B	E	55 - 82	54 - 81
26	26	(chain B and resid 83:98)	B	E	83 - 98	82 - 97
27	27	(chain B and resid 99:115)	B	E	99 - 115	98 - 114
28	28	(chain B and resid 116:124)	B	E	116 - 124	115 - 123
29	29	(chain B and resid 128:145)	B	E	128 - 145	124 - 141
30	30	(chain B and resid 146:161)	B	E	146 - 161	142 - 154
31	31	(chain B and resid 162:213)	B	E	162 - 213	155 - 206
32	32	(chain B and resid 214:230)	B	E	214 - 230	207 - 223
33	33	(chain B and resid 231:243)	B	E	231 - 243	224 - 236
34	34	(chain B and resid 244:278)	B	E	244 - 278	237 - 271
35	35	(chain B and resid 279:295)	B	E	279 - 295	272 - 288
36	36	(chain B and resid 296:304)	B	E	296 - 304	289 - 297
37	37	(chain B and resid 305:313)	B	E	305 - 313	298 - 306
38	38	(chain B and resid 314:324)	B	E	314 - 324	307 - 317
39	39	(chain B and resid 325:381)	B	E	325 - 381	318 - 374
40	40	(chain B and resid 382:389)	B	E	382 - 389	375 - 382
41	41	(chain C and resid 3:6)	C	G	3 - 6	1 - 4
42	42	(chain C and resid 7:11)	C	G	7 - 11	5 - 9
43	43	(chain C and resid 12:15)	C	G	12 - 15	10 - 13
44	44	(chain C and resid 16:19)	C	G	16 - 19	14 - 17
45	45	(chain C and resid 20:23)	C	G	20 - 23	18 - 21
46	46	(chain C and resid 24:29)	C	G	24 - 29	22 - 27
47	47	(chain C and resid 30:34)	C	G	30 - 34	28 - 32
48	48	(chain C and resid 35:38)	C	G	35 - 38	33 - 36
49	49	(chain C and resid 39:42)	C	G	39 - 42	37 - 40
50	50	(chain C and resid 43:46)	C	G	43 - 46	41 - 44
51	51	(chain C and resid 47:50)	C	G	47 - 50	45 - 48
52	52	(chain C and resid 51:54)	C	G	51 - 54	49 - 52
53	53	(chain C and resid 55:58)	C	G	55 - 58	53 - 56
54	54	(chain C and resid 59:62)	C	G	59 - 62	57 - 60
55	55	(chain D and resid 3:6)	D	H	3 - 6	1 - 4
56	56	(chain D and resid 7:10)	D	H	7 - 10	5 - 8
57	57	(chain D and resid 11:19)	D	H	11 - 19	9 - 17
58	58	(chain D and resid 20:23)	D	H	20 - 23	18 - 21
59	59	(chain D and resid 24:29)	D	H	24 - 29	22 - 27
60	60	(chain D and resid 30:33)	D	H	30 - 33	28 - 31
61	61	(chain D and resid 34:37)	D	H	34 - 37	32 - 35
62	62	(chain D and resid 38:41)	D	H	38 - 41	36 - 39
63	63	(chain D and resid 42:45)	D	H	42 - 45	40 - 43
64	64	(chain D and resid 46:50)	D	H	46 - 50	44 - 48
65	65	(chain D and resid 51:54)	D	H	51 - 54	49 - 52
66	66	(chain D and resid 55:58)	D	H	55 - 58	53 - 56
67	67	(chain D and resid 59:62)	D	H	59 - 62	57 - 60
68	68	(chain D and resid 63:66)	D	H	63 - 66	61 - 64

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