PDB-6wxp: De novo TIM barrel-ferredoxin fold fusion homodimer with 4-glutam...

ID or keywords:

Entry

Database: PDB / ID: 6wxp

Title

De novo TIM barrel-ferredoxin fold fusion homodimer with 4-glutamate centre TFD-EE

Components

TFD-EE

Keywords

DE NOVO PROTEIN /

TIM barrel /

ferredoxin fold / homodimeric fusion / symmetric fusion protein /

metal binding

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Caldwell, S.J. / Zeymer, C. / Haydon, I.C. / Huang, P. / Hilvert, D. / Baker, D.

Funding support

United States,

Switzerland, 2items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2020
Title: Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion.
Authors: Caldwell, S.J. / Haydon, I.C. / Piperidou, N. / Huang, P.S. / Bick, M.J. / Sjostrom, H.S. / Hilvert, D. / Baker, D. / Zeymer, C.

History

Deposition	May 11, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 25, 2020	Provider: repository / Type: Initial release
Revision 1.1	Dec 2, 2020	Group: Database references / Category: citation / citation_author / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Dec 16, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3	Mar 6, 2024	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.4	Apr 3, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6wxp.cif.gz	455.6 KB	Display	PDBx/mmCIF format
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PDBx/mmJSON format	6wxp.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wx/6wxp ftp://data.pdbj.org/pub/pdb/validation_reports/wx/6wxp	HTTPS FTP

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Related structure data

Related structure data	6wvsC 6wxoC 6zv9C 4pww C: citing same article (ref.)
Similar structure data	5jal-d 4x0v-4 5b6h-1 5zmi-1 4c1s-2 4x0v-2 5lz2-d 7kbh-1 5gzk-2 6gs0-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)

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: TFD-EE

B: TFD-EE

C: TFD-EE

D: TFD-EE

E: TFD-EE

F: TFD-EE

hetero molecules

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

1

A: TFD-EE

B: TFD-EE

hetero molecules

defined by author&software
Evidence: gel filtration, Rosetta - designed homodimer, runs on SEC the same as a fused monomer containing twice the protein in a single chain.
38.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: TFD-EE

D: TFD-EE

hetero molecules

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

3

E: TFD-EE

F: TFD-EE

hetero molecules

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

Unit cell

Length a, b, c (Å)	43.910, 101.160, 117.730
Angle α, β, γ (deg.)	90.000, 95.497, 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	Details
d_1	ens_1	(chain "A" and (resid 0 through 7 or resid 9...
d_2	ens_1	(chain "B" and (resid 0 through 7 or resid 9...
d_3	ens_1	(chain "F" and (resid 0 through 7 or resid 9...

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	GLY	ALA	A	2 - 9
d_1	2	ens_1	ASP	LEU	A	11 - 16
d_1	3	ens_1	GLN	ARG	A	18 - 23
d_1	4	ens_1	LEU	ALA	A	25 - 27
d_1	5	ens_1	ILE	TRP	A	30 - 37
d_1	6	ens_1	ILE	LEU	A	39 - 44
d_1	7	ens_1	ASP	ALA	A	66 - 69
d_1	8	ens_1	ALA	ALA	A	73
d_1	9	ens_1	GLU	ASN	A	76 - 100
d_1	10	ens_1	GLU	ARG	A	106 - 109
d_1	11	ens_1	LEU	ALA	A	112 - 120
d_1	12	ens_1	GLU	THR	A	122 - 128
d_1	13	ens_1	MET	LEU	A	138 - 139
d_1	14	ens_1	GLN	ARG	A	141 - 146
d_1	15	ens_1	LEU	ALA	A	148 - 150
d_1	16	ens_1	GLN	SER	A	152 - 157
d_1	17	ens_1	TRP	TRP	A	160
d_1	18	ens_1	ILE	LEU	A	162 - 163
d_2	1	ens_1	GLY	ALA	B	2 - 9
d_2	2	ens_1	ASP	LEU	B	11 - 16
d_2	3	ens_1	GLN	ARG	B	18 - 23
d_2	4	ens_1	LEU	ALA	B	25 - 27
d_2	5	ens_1	ILE	TRP	B	30 - 37
d_2	6	ens_1	ILE	LEU	B	39 - 44
d_2	7	ens_1	ASP	ALA	B	66 - 69
d_2	8	ens_1	ALA	ALA	B	73
d_2	9	ens_1	GLU	ASN	B	76 - 100
d_2	10	ens_1	GLU	ARG	B	106 - 109
d_2	11	ens_1	LEU	ALA	B	112 - 120
d_2	12	ens_1	GLU	THR	B	122 - 128
d_2	13	ens_1	MET	LEU	B	138 - 139
d_2	14	ens_1	GLN	ARG	B	141 - 146
d_2	15	ens_1	LEU	ALA	B	148 - 150
d_2	16	ens_1	GLN	SER	B	152 - 157
d_2	17	ens_1	TRP	TRP	B	160
d_2	18	ens_1	ILE	LEU	B	162 - 163
d_3	1	ens_1	GLY	ALA	F	1 - 8
d_3	2	ens_1	ASP	LEU	F	10 - 15
d_3	3	ens_1	GLN	ARG	F	17 - 22
d_3	4	ens_1	LEU	ALA	F	24 - 26
d_3	5	ens_1	ILE	TRP	F	29 - 36
d_3	6	ens_1	ILE	LEU	F	38 - 43
d_3	7	ens_1	ASP	ALA	F	62 - 65
d_3	8	ens_1	ALA	ALA	F	67
d_3	9	ens_1	GLU	ARG	F	69 - 97
d_3	10	ens_1	LEU	ALA	F	100 - 108
d_3	11	ens_1	GLU	THR	F	110 - 116
d_3	12	ens_1	MET	LEU	F	118 - 119
d_3	13	ens_1	GLN	ARG	F	121 - 126
d_3	14	ens_1	LEU	ALA	F	128 - 130
d_3	15	ens_1	GLN	TRP	F	132 - 138
d_3	16	ens_1	ILE	LEU	F	140 - 141

#1: Protein	TFD-EE Mass: 18834.840 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli BL21(DE3) (bacteria)
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ca / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 57 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.31 Å³/Da / Density % sol: 46.76 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 0.1 M HEPES pH 7.5, 10-15 % PEG 4000, and 5-10 % iso-propanol

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 18, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.5→46.44 Å / Num. obs: 34814 / % possible obs: 97.88 % / Redundancy: 3.1 % / B_iso Wilson estimate: 56.35 Å² / CC_1/2: 0.999 / CC star: 1 / R_merge(I) obs: 0.0524 / R_pim(I) all: 0.03466 / R_rim(I) all: 0.06303 / Net I/σ(I): 14.17
Reflection shell	Resolution: 2.5→2.589 Å / Redundancy: 2.9 % / R_merge(I) obs: 0.5054 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 3455 / CC_1/2: 0.776 / CC star: 0.935 / R_pim(I) all: 0.3465 / R_rim(I) all: 0.6156 / % possible all: 96.05

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Processing

Software

Name	Version	Classification
PHENIX	1.18rc2_3793	refinement
XDS		data reduction
PHASER		phasing
Coot		model building
Aimless		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: Rosetta model of TFD broken into TIM and FD fragments and searched independently

Resolution: 2.5→46.44 Å / SU ML: 0.3632 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 29.3068
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2808	1736	4.99 %
R_work	0.2271	33063	-
obs	0.2298	34799	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: 85.4 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→46.44 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7200	0	51	57	7308

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0022	7265
X-RAY DIFFRACTION	f_angle_d	0.4557	9709
X-RAY DIFFRACTION	f_chiral_restr	0.0418	1186
X-RAY DIFFRACTION	f_plane_restr	0.0024	1229
X-RAY DIFFRACTION	f_dihedral_angle_d	16.9764	2793

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	0.881324501187
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	1.14728998735

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.5-2.57	0.3783	143	0.2881	2717	X-RAY DIFFRACTION	95.94
2.57-2.66	0.3497	140	0.2666	2715	X-RAY DIFFRACTION	98.52
2.66-2.75	0.3158	150	0.2482	2822	X-RAY DIFFRACTION	99.33
2.75-2.86	0.3048	143	0.2408	2734	X-RAY DIFFRACTION	98.97
2.86-2.99	0.2775	146	0.2369	2769	X-RAY DIFFRACTION	98.58
2.99-3.15	0.295	148	0.2251	2802	X-RAY DIFFRACTION	99.06
3.15-3.35	0.263	144	0.2242	2764	X-RAY DIFFRACTION	98.64
3.35-3.61	0.27	145	0.2129	2742	X-RAY DIFFRACTION	97.53
3.61-3.97	0.2874	143	0.2236	2685	X-RAY DIFFRACTION	95.61
3.97-4.54	0.277	146	0.2218	2761	X-RAY DIFFRACTION	98.74
4.54-5.72	0.2555	141	0.2251	2781	X-RAY DIFFRACTION	98.02
5.72-46.44	0.2763	147	0.2217	2771	X-RAY DIFFRACTION	96.02

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	7.50376831925	0.326137246688	1.06646103317	2.46041148909	0.185917766133	5.11594743179	0.133909461395	-0.487761196723	-0.0118526897214	0.441780628223	-0.285672624547	0.398428966669	-0.242753706307	-0.588511327063	0.0882271066186	0.372448667187	-0.0278963589569	0.0379273030619	0.394061791265	-0.0374074567159	0.425329594748	-7.67919880439	5.94150734018	35.2106781655
2	4.28912542392	0.867251491444	0.882907006399	2.95562350992	0.963487660262	2.68781077826	0.293799449619	-0.413726887013	-0.358992672591	0.723449062728	-0.25217202049	0.477141334683	0.457405992765	-0.522290755128	-0.0327942183182	0.624678595841	-0.0646055010879	0.0854968510543	0.480863535275	0.00246999271161	0.559473305387	-9.6534843773	-20.8638638725	28.622958444
3	4.09040508124	-1.08028432489	-2.5704135122	2.968525622	0.169277376257	2.66029796758	-0.0487889767039	0.316865306852	0.256840723634	-0.0344865365411	-0.0052487238524	0.220751372708	0.0590480282919	-0.0904775207832	0.0933172417007	0.364985749054	-0.00641148782236	-0.0516205938381	0.487038417377	0.0220250630533	0.450678476391	-11.969077396	0.550476204097	18.9369494896
4	4.21817883835	-2.95570276162	-1.75753264129	6.04031389803	1.92238705987	4.0291249316	-0.222047963733	-1.03383264161	-0.824337793931	-0.343789273819	0.517329269907	0.680946644559	0.057603685295	0.0393659621188	-0.498908304714	0.372656439017	-0.0063944013682	-0.0121148163596	0.406232424666	0.0750312451262	0.495820382438	0.25413030615	-1.40978606551	20.206246125
5	5.86122942374	0.416009006731	1.70574937891	5.03426308846	-1.17025284472	3.03579747352	-0.103105047203	-0.0385672659303	0.0323290559371	-0.276790090105	0.182071494779	-0.272223733173	0.14396024497	-0.3921987765	-0.161299490286	0.346986654382	0.0205784927834	0.0427162593067	0.403886833226	0.034866654002	0.421508596216	3.69672014146	-0.784527605525	14.6484837692
6	2.50883170019	-0.251433086434	0.944962083266	2.82360808993	0.97600928392	3.21682078511	0.0561659393178	0.0965263333066	-0.0266171151397	-0.0956106658364	-0.0278433862014	-0.455850109407	-0.0205027858345	0.0378645109918	-0.180017534998	0.427228134729	0.00852151743528	0.0373608376557	0.474471648043	0.00993636908217	0.551360184428	10.512014446	1.49311983732	21.7492597649
7	4.05869528564	0.154611597052	-0.0519569713124	6.80956478683	0.364983562159	2.47796341239	0.0476155301836	-0.0286970534013	-0.186253046384	0.744676930354	0.164115228837	-0.596223644582	1.01370547434	-0.117924086552	-0.178466143581	0.714051337843	-0.0136341215326	-0.0747085103879	0.658698244779	0.0628800849104	0.533376785704	4.12664364814	-18.0764308058	38.012696455
8	4.78100178854	-1.69982200682	-0.184298219612	6.08710544722	-0.53864443348	5.6774547222	0.0808897183101	-1.29279494354	-0.583152529033	1.51444065259	-0.190803809843	-0.629276559801	-0.0936020688386	-0.29923035742	0.327468440869	1.03742474347	-0.0746611103088	-0.230655710131	1.0703422041	0.230544344997	0.767324277357	6.71503026952	-16.3164535007	48.5846481811
9	2.86821627242	0.607006483317	-1.04484475419	2.10548640785	1.23674554705	3.08408451754	0.145050425129	-0.532400387297	-0.653223228619	2.17701672889	0.672311828144	0.712814092394	0.636481411557	-0.371238191886	-0.999013636255	0.660742517871	-0.0146843009727	-0.0747395439849	1.0083275767	0.281025867548	0.981820872894	12.4752338027	-18.0728337972	41.8640217871
10	4.52260009772	0.385259634706	1.45377150071	1.28086152796	-0.319162402325	5.93018719377	-0.0348616052073	-0.678283647583	0.278836559144	0.253622044646	-0.157747501622	-0.066522482429	0.0249481256866	0.423697692719	0.241347419822	0.391583833017	0.0198371337867	-0.0210302629442	0.517904611438	-0.0268922858046	0.513645938578	13.052225966	5.77323035529	30.8134124578
11	5.70138368285	1.69963123504	0.0938312107728	9.08197034451	2.03972089559	6.90708077315	0.136399987307	-0.401919731946	0.308269843549	1.28685375607	-0.431731821991	-0.00226507385867	0.538505483347	0.34995464074	0.633762809514	0.683313584355	-0.0168150691725	0.0528116615353	0.744484379851	-0.000990964263156	0.746649768927	2.52882333107	2.73419307994	43.0570974711
12	2.13725636139	0.487190549055	-0.958431113543	5.56507602078	0.0293397621382	3.64237277036	0.0700765588078	-0.313907941522	-0.0380913936007	0.0360212948676	-0.0557487542869	-0.474680993741	0.149668423801	0.198301024909	-0.0572914241962	0.416199217737	0.00872626695835	0.0407723617725	0.500930875861	0.0134793545997	0.429482296242	5.4969687814	-23.7743509929	-21.0871061175
13	5.20077552045	0.0847456595819	2.02495579857	0.40128263822	0.888127714056	2.52799774891	-0.74258805951	-0.367602881422	-0.313868158789	-0.222534088166	-0.0995615723745	0.0186057751762	0.227477664547	-0.921395590082	0.754601769064	0.541696882976	0.0486043158036	0.0136905945077	0.255530724742	-0.142217997943	0.549380137449	5.89620566506	-15.9304068012	-14.8459243755
14	3.72266366221	2.37544050448	-1.11552154752	4.82663221457	-0.952480183975	2.54530953397	-0.334135648537	0.213086203655	-0.273830987427	0.110718607673	0.382543073737	-0.861148288448	0.741584800837	0.381841907272	-0.0705543492206	0.484710228213	0.0864417594294	-0.106842320295	0.551270022748	-0.156322054858	0.448587170229	8.1424593958	-29.3828339731	5.02443900464
15	3.11720375053	-2.56902427255	-2.59534461125	7.65392193561	0.851092155055	3.0202891287	0.388320992741	0.299282358589	-0.307808465429	0.335881186461	-0.169443242416	-0.850126770803	0.616515959103	1.35777990256	-0.267318167975	0.582263385982	0.1456978856	-0.195574478015	0.665422337	-0.192632627461	0.584375555749	12.6346897831	-24.2626176881	13.4760890621
16	5.63470379116	-2.54591803806	1.10950123675	3.3971470684	2.35160121797	9.75715178427	0.130697971765	0.60301242065	-1.33768033222	0.623182295703	0.587056449818	0.84842697263	1.83392073647	1.87028828344	-0.274392641962	0.490871143562	-0.128721948202	-0.0234785975849	0.853558116961	-0.477536601849	0.952069283103	17.0547704439	-24.2384615427	4.27086427515
17	5.84946239665	-1.89183910372	0.0259862875092	5.38969339905	-0.298621157873	8.16020626591	0.311691735992	-0.0421707293012	1.31119540514	0.453891209478	-0.320324564208	-0.710508930323	0.0920635519275	-0.926158843882	0.164999039543	0.696894463188	-0.0944277382828	-0.00869280054668	0.613748284284	-0.0679441568967	0.973620726497	11.252701703	-10.8967188932	-13.892392732
18	2.55080264219	-0.913885968036	0.0862759728055	1.69202404323	0.990166926364	1.37984260991	0.110932987019	-1.18652896437	0.202740591428	0.707653404705	0.0937815642838	-0.487775434468	-0.0058056300787	-0.275929487492	-0.43096375423	0.961546421048	0.0179489776965	0.161268398211	0.963757952137	-0.135023383666	0.923206771636	-7.35230244025	-7.23713380967	-6.13657638157
19	4.14136801649	-0.685962426896	0.792778617282	4.07487876787	-0.852931843726	5.2697443227	0.105690304512	-0.127700530259	0.461897676437	0.648962455473	0.22265201761	0.0183223998973	-0.842934900807	-0.480702202915	-0.294230651146	0.692718376844	0.0934671129294	0.120472097828	0.619940753356	-0.0173707410169	0.784369779386	-10.5576601713	-12.2114610554	-12.4405122914
20	3.4279976847	-0.849527746486	0.834776973186	3.46208897518	2.55213180407	6.45355849812	-0.0553219386387	-0.100895281821	-0.231330917888	0.446692093831	0.0137091671429	0.616741665238	0.823112019679	-0.330406915614	0.0493194384261	0.493297631556	-0.0155558916632	0.0198829400702	0.342716355998	-0.0126200717577	0.516225083706	-7.4961410462	-34.7549584682	1.32569149207
21	2.64189261626	-2.84364531084	1.10995182679	5.49080273896	1.26764101905	3.28948583466	0.580116520695	2.33914553227	-0.905302343707	0.656219710519	-1.51230757811	0.959365758146	1.40771729382	-0.247721830375	0.0640630672739	0.769013792219	-0.199890588102	0.127574637127	1.42265029554	-0.223472080709	0.987520395208	-17.5283923047	-19.3998715987	-20.4713124789
22	6.22516854285	-1.96067406956	-0.874982623053	6.87066497761	-0.0211777546144	5.01970074841	0.0999309937585	1.78155667419	-0.105736797804	0.128079325854	-0.125640508195	0.540379943191	0.239780403936	-0.808289146202	-0.0353382436498	0.521507932494	0.0369970287427	0.110413056113	0.945848385547	0.121614965278	0.636440175512	-7.8378215171	-22.9973168577	-21.5535440726
23	2.45204966356	-3.26717030585	2.14626375707	6.06576830739	-0.847709055698	4.21768519136	-0.114860116169	1.2615899599	0.633245442012	0.875441126992	-0.210215185888	1.44255034607	-0.952412924555	-0.332595875544	-0.0126397357452	1.57851663617	-0.0711197280015	-0.253401694774	0.825768792364	0.166613087465	1.20343503829	-4.95496535597	2.19708054514	-55.5579853069
24	1.02119876611	0.805920190576	0.494022478395	0.741295216033	0.470291755642	0.295594210004	0.697058838604	-0.965854652753	-1.13658630915	0.275672607421	0.0513945488074	-1.03429166977	-0.0968931221539	0.581580386809	-0.336272797747	2.29720831315	-0.636444946794	0.28268165413	1.46713662813	0.0229909870648	1.45912200541	-0.0266651852399	3.00925419296	-63.9657489704
25	8.92145810673	0.45305594819	1.4597205985	0.0294616124065	0.0901731094575	3.40896150823	0.340828683	-1.15311568358	1.34457573243	-0.118072239364	-0.314897987124	0.880878985581	0.313514800444	-0.296877202888	0.59448048778	1.51265561158	0.154548825234	-0.0802904686764	0.423867429915	-0.0758375949304	1.50259283548	-5.3839881536	6.88144026881	-57.1307184247
26	1.89638290231	2.12484237964	-1.01012405034	2.44262880426	-1.65098776236	4.43735284309	-0.297862292068	0.709700422102	-0.645473012911	-1.20790445897	-0.142845610061	-1.19582432245	-2.08929981275	0.576386279779	0.500073153666	1.91173626193	-0.160918211215	0.11811814918	0.906424626714	0.061856080143	1.17860974222	3.26794993029	8.02280603105	-53.24429785
27	3.60842135654	1.30488150657	-0.342527877769	1.94631738549	0.912836946632	4.78232641961	-0.288867413264	-0.681390727976	-2.38321800155	-0.00630733724321	0.705694657351	-0.652867495886	0.459943038213	1.16220402068	-0.123710974491	0.825595620215	-0.0100794478708	0.272186356874	1.08533593114	0.126047487762	1.80022400932	11.4742774416	-16.9276069616	-49.0111393534
28	2.10446731048	0.713033339887	-1.9575686531	2.15340046848	-1.97477406244	4.51762669761	1.04665479734	-0.397765979104	0.749878917283	-0.327737881889	-1.02977114377	-1.04168657609	-0.695257769483	1.83676526577	0.151910621377	1.2765573225	0.191090129071	0.0983792884598	1.29059422131	0.147974688674	1.05871062464	4.73271414238	-20.8680490704	-46.3276752516
29	0.59089443443	0.717158960024	0.0408265658219	2.00055736287	2.23393183146	5.00117256533	0.432540222487	0.0406605430725	-0.558587256876	-0.426549778785	0.119078224318	-0.609380445465	-0.364976996019	1.45775640184	-0.455520646785	0.859555231407	0.230454866403	0.146039200108	1.31735232762	0.151799100819	1.10178209239	9.51369858839	-17.9592010313	-40.6247949743
30	2.78200535968	1.42380951733	0.319242376015	2.19723802331	-1.16988983196	3.80139140291	-0.155590545812	0.172720227744	0.979880433691	-0.513688509021	0.205890838582	-0.54032116705	1.25545006466	0.327840839036	-0.0881151439618	1.5301322254	-0.242097753478	0.0077189984648	1.78554706698	0.135737648188	1.59759405436	15.7381329572	-9.55586248099	-42.1829258657
31	7.51983339686	2.63494546926	0.545182998318	2.54180869954	-1.81527317851	2.49583724665	0.577309643386	-1.65842820018	0.683859925102	0.360160066602	0.724925658044	-2.28877461951	0.974118354037	-0.742658575985	-1.43029387177	1.74578243817	-0.279423488219	-0.0614416211291	1.21294089902	-0.40940409649	1.22368613719	8.29588639735	11.287039281	-43.2862769994
32	4.79069110229	-3.0057902502	-1.36670859656	4.03617931999	4.29449917162	5.88598177147	1.34092966369	-0.88588039097	1.37948598279	1.05239449444	1.77249268684	2.04302564247	0.57697959651	-0.0255749145356	-1.48099931552	1.35561110895	-0.297812065919	-0.060357146817	0.954982651446	0.111638157428	1.43801844614	-1.02151003063	10.8428712704	-46.0005396348
33	8.41629379575	0.944631130452	-0.375017428002	8.74075855872	1.64306653109	7.43184607223	-0.384578671168	-0.710082582846	0.515331370255	-0.331480298925	0.144036624986	0.315575284301	0.0479258045188	0.354728303898	0.69370150701	1.01904615625	-0.156362964892	0.108045177152	0.996740977658	-0.0964478416896	1.03800828112	-0.56231707545	-2.69510049123	-34.8479490087
34	2.55164811371	-0.328663738641	-0.923794184443	5.9467460628	0.537173002489	3.25663341831	0.219818538312	-0.149625880461	0.0754449185741	1.16297864986	-0.297767486504	0.73476361236	-0.661118318354	-0.844172191095	0.246739454477	1.23858289556	0.114992450531	-0.0068598221986	1.07009204774	-0.0722749619325	0.92478138359	-9.23026424076	-0.653886041641	-36.5313588382
35	5.36435070253	1.43774967745	-0.840672268696	4.2391102445	-0.732930103389	7.00539015909	0.134289029639	-1.0675457627	-0.42301390432	0.797095569498	-0.0590805763727	0.428305625843	-1.24982857843	-1.35656215426	0.174394654344	1.1906866974	0.0976541096248	-0.214052703955	1.06127348178	-0.0376863251028	0.98268812015	-16.5101521592	-2.85457439356	-43.1642190737
36	4.22245509241	0.146657841377	0.85162146955	1.48012694654	-1.35823570125	2.74108457886	-0.585512992582	0.799416926523	0.25798654585	-1.51350243196	0.343289081163	0.428032578047	0.707714543008	0.254161255227	0.0822700002281	1.69028112224	0.486389122466	-0.037472708017	1.26082242945	-0.0820669012993	0.714105971749	-3.84937854699	-23.7991619193	-55.1668714453
37	3.12273319319	1.14158890567	1.49948225799	1.34689458299	0.0636943248971	0.926273070652	-0.265739289572	0.594352589801	0.110820866136	-0.80504621581	0.0464521164424	0.139564096724	0.204397022594	-0.498080766485	0.00908238581185	1.62811861346	0.099145741763	0.0225350855156	1.30577854063	0.0911945128879	1.17894138504	-10.9259453143	-16.5877260559	-56.2740206037
38	6.40353180063	1.45555704596	4.1682508238	6.6513408501	-1.46738056356	6.07637455308	-1.51126607754	0.0651293066356	0.860067556949	-0.05789559926	-0.0922540831229	-0.265727558634	0.936503645455	-0.749123960166	1.87702482785	1.3024693008	0.022777304431	-0.0506507527615	0.863628780135	0.0239413507336	1.01210050808	-10.265138142	-0.845647164722	-59.4252910988

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 0 through 52 )	A	A	0 - 52	2 - 54
2	2	chain 'A' and (resid 53 through 132 )	A	A	53 - 132	55 - 134
3	3	chain 'A' and (resid 133 through 165 )	A	A	133 - 165	135 - 167
4	4	chain 'B' and (resid 0 through 9 )	B	B	0 - 9	2 - 11
5	5	chain 'B' and (resid 10 through 34 )	B	B	10 - 34	12 - 36
6	6	chain 'B' and (resid 35 through 52 )	B	B	35 - 52	37 - 54
7	7	chain 'B' and (resid 53 through 103 )	B	B	53 - 103	55 - 105
8	8	chain 'B' and (resid 104 through 120 )	B	B	104 - 120	106 - 122
9	9	chain 'B' and (resid 121 through 129 )	B	B	121 - 129	123 - 131
10	10	chain 'B' and (resid 130 through 154 )	B	B	130 - 154	132 - 156
11	11	chain 'B' and (resid 155 through 163 )	B	B	155 - 163	157 - 165
12	12	chain 'C' and (resid 0 through 44 )	C	C	0 - 44	2 - 46
13	13	chain 'C' and (resid 45 through 55 )	C	C	45 - 55	47 - 57
14	14	chain 'C' and (resid 56 through 103 )	C	C	56 - 103	58 - 105
15	15	chain 'C' and (resid 104 through 121 )	C	C	104 - 121	106 - 123
16	16	chain 'C' and (resid 122 through 133 )	C	C	122 - 133	124 - 131
17	17	chain 'C' and (resid 134 through 156 )	C	C	134 - 156	132 - 154
18	18	chain 'D' and (resid 0 through 22 )	D	D	0 - 22	1 - 23
19	19	chain 'D' and (resid 23 through 55 )	D	D	23 - 55	24 - 54
20	20	chain 'D' and (resid 56 through 134 )	D	D	56 - 134	55 - 128
21	21	chain 'D' and (resid 135 through 145 )	D	D	135 - 145	129 - 139
22	22	chain 'D' and (resid 146 through 166 )	D	D	146 - 166	140 - 160
23	23	chain 'E' and (resid 1 through 10 )	E	E	1 - 10	1 - 8
24	24	chain 'E' and (resid 11 through 20 )	E	E	11 - 20	9 - 18
25	25	chain 'E' and (resid 21 through 32 )	E	E	21 - 32	19 - 26
26	26	chain 'E' and (resid 33 through 51 )	E	E	33 - 51	27 - 40
27	27	chain 'E' and (resid 52 through 66 )	E	E	52 - 66	41 - 51
28	28	chain 'E' and (resid 67 through 91 )	E	E	67 - 91	52 - 76
29	29	chain 'E' and (resid 92 through 121 )	E	E	92 - 121	77 - 106
30	30	chain 'E' and (resid 122 through 135 )	E	E	122 - 135	107 - 115
31	31	chain 'E' and (resid 136 through 146 )	E	E	136 - 146	116 - 126
32	32	chain 'E' and (resid 147 through 153 )	E	E	147 - 153	127 - 133
33	33	chain 'E' and (resid 154 through 162 )	E	E	154 - 162	134 - 142
34	34	chain 'F' and (resid 0 through 34 )	F	F	0 - 34	1 - 35
35	35	chain 'F' and (resid 35 through 52 )	F	F	35 - 52	36 - 51
36	36	chain 'F' and (resid 53 through 82 )	F	F	53 - 82	52 - 77
37	37	chain 'F' and (resid 83 through 149 )	F	F	83 - 149	78 - 131
38	38	chain 'F' and (resid 150 through 164 )	F	F	150 - 164	132 - 144

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