PDB-8cp4: [4Fe-4S] cluster containing LarE in complex with AMP

ID or keywords:

Entry

Database: PDB / ID: 8cp4

Title

[4Fe-4S] cluster containing LarE in complex with AMP

Components

NAD_synthase domain-containing protein

Keywords

TRANSFERASE / LAR / SULFUR TRANSFERASE / LARE / AMP / 4FE-4S / THIOLATION / [FE-S] CLUSTER / IRON-SULFUR CLUSTER / PP-LOOP / ATP PYROPHOSPHATASE / LACTATE / LACTATE RACEMIZATION

Function / homology

Function and homology information

sulfurtransferase activity / 4 iron, 4 sulfur cluster binding / nucleotide binding / metal ion binding
Similarity search - Function

Biological species

Methanococcus maripaludis (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.19 Å

Authors

Zecchin, P. / Pecqueur, L. / Golinelli-Pimpaneau, B.

Funding support

France, 1items

Citation

Journal: Protein Sci. / Year: 2024
Title: Structure-based insights into the mechanism of [4Fe-4S]-dependent sulfur insertase LarE.
Authors: Zecchin, P. / Pecqueur, L. / Oltmanns, J. / Velours, C. / Schunemann, V. / Fontecave, M. / Golinelli-Pimpaneau, B.

History

Deposition	Mar 1, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 31, 2024	Provider: repository / Type: Initial release
Revision 1.1	Feb 7, 2024	Group: Database references / Refinement description / Category: citation / struct_ncs_dom_lim Item: _citation.journal_volume / _citation.year ..._citation.journal_volume / _citation.year / _struct_ncs_dom_lim.beg_auth_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_auth_seq_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_asym_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_auth_seq_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8cp4.cif.gz	891.5 KB	Display	PDBx/mmCIF format
PDB format	pdb8cp4.ent.gz	634.7 KB	Display	PDB format
PDBx/mmJSON format	8cp4.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	8cp4_validation.pdf.gz	3.7 MB	Display	wwPDB validaton report
Full document	8cp4_full_validation.pdf.gz	3.8 MB	Display
Data in XML	8cp4_validation.xml.gz	64.9 KB	Display
Data in CIF	8cp4_validation.cif.gz	87.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cp/8cp4 ftp://data.pdbj.org/pub/pdb/validation_reports/cp/8cp4	HTTPS FTP

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Related structure data

Related structure data	8cnzC 8cp3C 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	#129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #24 - Dec 2001 Glycogen Phosphorylase similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1)

Deposited unit

A: NAD_synthase domain-containing protein

B: NAD_synthase domain-containing protein

C: NAD_synthase domain-containing protein

D: NAD_synthase domain-containing protein

E: NAD_synthase domain-containing protein

F: NAD_synthase domain-containing protein

G: NAD_synthase domain-containing protein

hetero molecules

221 kDa, 7 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: NAD_synthase domain-containing protein

hetero molecules

A: NAD_synthase domain-containing protein

hetero molecules

defined by author
Evidence: light scattering, SEC-MALS
63.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: NAD_synthase domain-containing protein

D: NAD_synthase domain-containing protein

hetero molecules

defined by author
Evidence: light scattering, SEC-MALS
63.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: NAD_synthase domain-containing protein

E: NAD_synthase domain-containing protein

hetero molecules

defined by author
Evidence: light scattering, SEC-MALS
63.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

F: NAD_synthase domain-containing protein

G: NAD_synthase domain-containing protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	186.170, 212.690, 196.740
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁
Space group name Hall	C2c2
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y,-z+1/2 #4: -x,-y,z+1/2 #5: x+1/2,y+1/2,z #6: x+1/2,-y+1/2,-z #7: -x+1/2,y+1/2,-z+1/2 #8: -x+1/2,-y+1/2,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 16 through 19 or (resid 20...
d_2	ens_1	(chain "B" and (resid 16 through 140 or (resid 141...
d_3	ens_1	(chain "C" and (resid 16 through 19 or (resid 20...
d_4	ens_1	(chain "D" and (resid 16 through 19 or (resid 20...
d_5	ens_1	(chain "E" and (resid 16 through 19 or (resid 20...
d_6	ens_1	(chain "F" and (resid 16 through 19 or (resid 20...
d_7	ens_1	(chain "G" and (resid 16 through 19 or (resid 20...

NCS domain segments:

Ens-ID: ens_1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	1	GLY	GLY	GLY	GLY	A	A	7 - 259	18 - 270
d_1	2	SF4	SF4	SF4	SF4	A	H	301
d_2	1	GLY	GLY	GLY	GLY	B	B	7 - 259	18 - 270
d_2	2	SF4	SF4	SF4	SF4	B	L	301
d_3	1	GLY	GLY	GLY	GLY	C	C	7 - 259	18 - 270
d_3	2	SF4	SF4	SF4	SF4	C	P	301
d_4	1	GLY	GLY	GLY	GLY	D	D	7 - 259	18 - 270
d_4	2	SF4	SF4	SF4	SF4	D	S	301
d_5	1	GLY	GLY	GLY	GLY	E	E	7 - 259	18 - 270
d_5	2	SF4	SF4	SF4	SF4	E	U	301
d_6	1	GLY	GLY	GLY	GLY	F	F	7 - 259	18 - 270
d_6	2	SF4	SF4	SF4	SF4	F	W	301
d_7	1	GLY	GLY	GLY	GLY	G	G	7 - 259	18 - 270
d_7	2	SF4	SF4	SF4	SF4	G	Y	301

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.975662095644, -0.203125240357, -0.0826051563341), (0.202341973317, 0.688799113522, 0.696141872785), (-0.0845056267765, -0.695913728806, 0.713135948541)	9.63232580667, 57.7478990509, 33.5560060856
2	given	(0.910913683542, -0.214403796041, -0.352515635651), (0.309822853397, -0.208794988347, 0.927585280367), (-0.272481303301, -0.954167524643, -0.123767016072)	-1.71666782253, 124.985760341, 6.5191783474
3	given	(-0.955828849485, -0.272128779967, 0.111072668131), (-0.258159904184, 0.596613202956, -0.759872456357), (0.140515744184, -0.754982525078, -0.640512851131)	21.6081048138, -12.1419428814, -32.2126215986
4	given	(-0.894959005678, -0.261596982655, 0.361407521812), (-0.290128963249, -0.274140798609, -0.916881675693), (0.338930026466, -0.925426302416, 0.169447915172)	35.2238253151, 35.7303060055, 20.0880712921
5	given	(0.866208333721, -0.107259913981, -0.488035278893), (0.128919987683, -0.895650564266, 0.425663838617), (-0.482765739637, -0.431631066517, -0.76199203608)	-17.0275040337, 144.7665127, -59.1827729578
6	given	(-0.859206107908, -0.0878281049192, 0.50403480844), (-0.126942497922, -0.917755246013, -0.376312251512), (0.495631381527, -0.387313222602, 0.777391793913)	31.4742455318, 105.582209048, 15.7067999632

#1: Protein	NAD_synthase domain-containing protein / LarE / ATP-dependent sacrificial sulfur transferase LarE / NAD_synthase domain-containing protein Mass: 31161.916 Da / Num. of mol.: 7 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methanococcus maripaludis (archaea) / Gene: MMP1239,larE / Plasmid: PET15B / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q6LXV7
#2: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER Mass: 351.640 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Fe₄S₄ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-AMP / ADENOSINE MONOPHOSPHATE Mass: 347.221 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C₁₀H₁₄N₅O₇P / Feature type: SUBJECT OF INVESTIGATION / Comment: AMP*YM
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4 / 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: 4.73 Å³/Da / Density % sol: 74.01 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: 4.1 M NaCl, 0.1 M HEPES pH 7.5, 10 % Glycerol Temp details: Crystallization under Anaerobic conditions (Jacomex Glove Box)

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SOLEIL

/ Beamline: PROXIMA 1 / Wavelength: 0.978565 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 10, 2020 / Details: U20

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.978565 Å / Relative weight: 1

Reflection

Resolution: 3.19→47.87 Å / Num. obs: 64718 / % possible obs: 99.6 % / Redundancy: 7.8 % / B_iso Wilson estimate: 128.14 Å² / CC_1/2: 0.996 / R_rim(I) all: 0.163 / Net I/σ(I): 7.6

Reflection shell

Resolution (Å)	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	Diffraction-ID	% possible all
9.42-47.87	25.26	2669	0.995	0.077	1	98
6.72-9.42	20.52	4512	0.997	0.087	1	100
5.51-6.72	13.11	5762	0.99	0.141	1	100
4.78-5.51	11.42	6753	0.988	0.159	1	100
4.28-4.78	9.57	7621	0.986	0.194	1	100
3.91-4.28	6.16	8385	0.97	0.3	1	100
3.62-3.91	3.36	9098	0.895	0.554	1	100
3.39-3.62	1.69	9752	0.704	1.07	1	100
3.19-3.39	0.77	10166	0.354	2.1	1	98.2

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Processing

Software

Name	Version	Classification
MxCuBE	Dec, 2020	data collection
XDS	Dec, 2020	data reduction
XDS	Dec, 2020	data scaling
PHENIX	Jan 31, 2020	phasing
PHENIX	Jan 31, 2020	model building
PHENIX	1.20.1-4487	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.19→47.87 Å / SU ML: 0.5096 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.821
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2525	3230	5 %
R_work	0.2164	61363	-
obs	0.2182	64593	99.53 %

Solvent computation

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

Displacement parameters

B_iso mean: 140.55 Å²

Refinement step

Cycle: LAST / Resolution: 3.19→47.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14441	0	90	4	14535

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0135	14747
X-RAY DIFFRACTION	f_angle_d	1.4633	19866
X-RAY DIFFRACTION	f_chiral_restr	0.1027	2280
X-RAY DIFFRACTION	f_plane_restr	0.0111	2508
X-RAY DIFFRACTION	f_dihedral_angle_d	5.732	1919

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	1.19776922246
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	1.24088096227
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	1.0072309169
ens_1	d_5	A	X-RAY DIFFRACTION	Torsion NCS	1.16396048401
ens_1	d_6	A	X-RAY DIFFRACTION	Torsion NCS	1.06361828998
ens_1	d_7	A	X-RAY DIFFRACTION	Torsion NCS	1.0785459414

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 (%)
3.19-3.24	0.4133	128	0.4282	2392	X-RAY DIFFRACTION	90.88
3.24-3.29	0.4398	141	0.4105	2671	X-RAY DIFFRACTION	99.75
3.29-3.35	0.3801	139	0.3635	2649	X-RAY DIFFRACTION	99.96
3.35-3.4	0.3442	139	0.3354	2628	X-RAY DIFFRACTION	99.93
3.4-3.46	0.3453	140	0.3194	2667	X-RAY DIFFRACTION	99.96
3.46-3.53	0.3301	139	0.3184	2650	X-RAY DIFFRACTION	100
3.53-3.6	0.3712	140	0.3243	2656	X-RAY DIFFRACTION	99.96
3.6-3.68	0.372	141	0.3277	2665	X-RAY DIFFRACTION	100
3.68-3.77	0.3838	139	0.3009	2641	X-RAY DIFFRACTION	99.96
3.77-3.86	0.333	141	0.28	2681	X-RAY DIFFRACTION	100
3.86-3.97	0.2671	140	0.2413	2673	X-RAY DIFFRACTION	100
3.97-4.08	0.2494	139	0.2282	2634	X-RAY DIFFRACTION	99.93
4.08-4.21	0.2381	141	0.2227	2683	X-RAY DIFFRACTION	100
4.21-4.36	0.2893	141	0.2178	2675	X-RAY DIFFRACTION	100
4.36-4.54	0.2683	141	0.2206	2677	X-RAY DIFFRACTION	99.86
4.54-4.75	0.2173	141	0.1852	2677	X-RAY DIFFRACTION	100
4.75-5	0.232	141	0.191	2670	X-RAY DIFFRACTION	100
5-5.31	0.2549	141	0.201	2687	X-RAY DIFFRACTION	100
5.31-5.72	0.2382	141	0.1934	2685	X-RAY DIFFRACTION	100
5.72-6.29	0.2468	143	0.2093	2717	X-RAY DIFFRACTION	100
6.29-7.2	0.2489	144	0.214	2723	X-RAY DIFFRACTION	100
7.2-9.06	0.1887	144	0.1648	2742	X-RAY DIFFRACTION	99.97
9.06-47.87	0.196	146	0.168	2820	X-RAY DIFFRACTION	98.93

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	2.7246071908	-0.156136232978	1.22641318118	3.62763398014	0.435787804998	2.46383135369	0.401264985445	-0.229961147968	-0.625096738798	0.262756952001	0.248864050321	-0.499926182505	0.512340823387	0.801167548184	-0.000184684112779	1.3078873546	0.291950335714	-0.243869650274	1.44973775349	-0.34966527239	1.37830294757	39.2	25.318	-44.409
2	0.833271859424	-0.0179654211632	-0.131079799257	0.133222022321	0.0317482504461	0.0226167764806	-0.513196153172	-0.505871663822	0.693113297247	0.422894206761	0.86230218599	1.78233304603	-1.07610582036	-1.21680078927	-0.0195461730988	1.51094910717	0.0530132876998	0.0110589672185	1.30361970017	0.00891113681307	1.89218518892	17.171	40.484	-43.56
3	4.98580979366	0.321069315856	-1.40878190014	1.02619067286	1.35140960006	1.69841408993	0.467971186043	1.02601583347	-0.0474606958788	-0.154214220042	0.128696461235	-0.0676217794467	0.0475661261821	0.533369283515	-0.0116516006213	1.37084172599	0.347839991986	-0.224110968362	1.64470706475	-0.252993385659	1.36141318209	33.64	28.978	-51.163
4	4.94475417765	-0.223769235885	0.25808785738	0.974643071957	0.560989846333	3.49092542404	0.527165971059	-0.742685823885	-1.03694298594	0.617462742116	0.396738095604	-0.312344834965	1.30579434195	0.279233408475	0.00764672892989	1.7651859723	0.0854029751775	-0.445609811646	0.936478951536	0.0447259820689	1.25446158303	7.32	18.666	-42.961
5	2.86237849241	-1.00819158259	2.56788906312	4.09699495833	-0.48672770612	2.25419121174	0.102593235089	0.654286395732	-0.250387186059	0.567442171023	0.2101785119	-1.36713213045	0.131938322745	0.389208829323	0.000900927341165	1.16934473253	-0.0252371514667	-0.0953675251202	1.28039587441	-0.252739619744	1.63925146546	46.061	52.317	-18.703
6	0.435591010988	-0.0563704760969	-0.0503602525828	0.359899766186	-0.332244665725	0.20046887551	-0.264505847827	1.63098428714	0.697108072417	-0.968959029388	0.0359815222471	0.543301783454	-0.619287676441	-1.00261216239	0.00123620657064	1.37722290889	-0.0532261223109	0.0761418869551	1.81178076514	0.248232399913	1.54352100682	22.09	58.369	-27.328
7	1.81655075175	1.02712602956	1.97669019661	2.19475367686	-0.14915837708	1.9983108769	0.155788882788	0.888316339877	-0.273672661613	-0.186740958696	0.179580134713	-0.745374812237	0.218325862047	0.524267220618	0.0190644102402	1.2323245532	0.0310041090842	0.076263471624	1.46167996657	-0.258930550746	1.46929042602	40.58	48.949	-26.104
8	4.32665590063	1.29193281907	0.0497138623404	3.28299219792	0.196560627131	4.3994044624	0.220909466474	-1.17283590486	-0.18390741621	1.03711135177	0.0761611920605	-0.476895339805	0.438798428144	-0.1153514505	-0.0188229512928	1.42789800206	-0.193331653673	-0.0973386478851	1.21123798663	0.0468500903695	0.937365456322	16.928	42.347	-10.57
9	2.4887700588	0.641143751847	1.026989096	2.47992423163	1.75160188478	2.30840203726	-0.404546485289	-0.0281497528081	1.11943235995	0.393898310276	-0.0437116288263	-0.20874394459	-0.697149649995	0.795714887086	0.00215419123686	1.41499778952	-0.263614023365	-0.441543460612	1.27829620405	0.421930020113	1.53881155676	44.243	90.514	-21.961
10	0.370643792974	0.229693797594	0.492915645284	0.288018386166	0.262334836134	0.541299220347	-1.23001275946	1.9217528614	1.0170763696	-1.35735499913	-0.744803068193	0.0445884254433	0.893250340996	-1.75104522686	0.00636508579089	1.39138892698	-0.315334170721	-0.367007956537	1.91393271787	-0.0545054433386	1.95722297426	20.863	81.375	-31.47
11	4.97382065146	1.45896518389	-1.37957506333	3.52104129398	0.435622281522	1.34050075102	-0.654680173553	0.364927739193	0.264202925474	-0.047428776357	0.222892757741	0.206471325949	0.132970955558	0.267624897855	-0.0157516590427	1.28482749238	-0.137861342593	-0.259590068999	1.23946819884	0.265061383394	1.34341776563	40.762	81.533	-24.131
12	3.06809094212	0.928135581787	-1.87981058249	2.5878852272	-0.787489406891	1.35760638049	-0.416555774673	-0.93417640034	1.56014490221	0.66378684876	-0.345356316931	-0.200025554224	-0.609864308381	-0.145454322731	0.0019337107945	1.53671269506	0.0557039720948	-0.367779426399	1.19165613543	-0.292191184324	1.54964640495	16.641	83.775	-8.301
13	1.43478192006	1.43181923794	-1.57163518991	3.77307789944	-1.11508557847	4.03321936387	-0.395490925714	0.268664425252	-0.125535952503	0.0357420217022	0.432589466255	0.167026335641	0.507515524355	-0.474904683512	-0.014943317996	1.27278825071	-0.336790526304	-0.0200331915895	1.73548009913	0.394933821176	1.19058898038	-25.025	30.084	-20.164
14	1.82409825667	-0.195725938516	-1.23776036125	1.95943053742	-0.550090464825	1.56321660991	-0.284622246877	-0.453700585411	0.161087270425	0.14009096939	0.442787566525	0.300257705236	-0.189043734489	-0.419226777042	-0.0352640470296	1.34581605565	-0.320268835389	0.0268395049759	1.86772129154	0.299504061977	1.31873213872	-24.15	34.783	-12.253
15	5.31702691967	-1.31501115447	0.713376156325	2.36876519962	0.53752768919	1.98645704783	0.365708610877	-0.420204973969	-0.785611815559	0.52606569033	-0.0869201217634	-0.185043486901	1.27542089709	-0.584410126328	0.00583243982262	1.50645757948	-0.32241294019	-0.108719017737	1.06629958334	0.193309725334	1.0679139114	4.205	29.631	-17.774
16	0.0456933539863	-0.201611647412	0.277202945842	0.577849875708	0.082255885203	0.68931213553	-0.80160533237	-2.11259987804	-0.171820884776	1.13202186197	0.954268223964	1.25207472611	-0.730991370375	0.509797818648	0.002456991717	1.74034672509	0.301073837425	0.463289056093	3.6395409526	0.00606755620398	1.66101416386	-30.852	63.077	3.32
17	0.423356079151	-0.626722208375	0.000837488630486	2.04593496579	1.79325647369	1.43048090256	-0.0289025097218	0.531279561382	-0.684152129701	1.61565412558	-0.254083184504	0.0336596629187	-0.286246734059	-2.3557944905	-0.0029744873547	1.67948392174	0.0227274162784	0.314654855218	2.34416500659	0.127170390121	1.26306123176	-17.491	54.893	1.862
18	0.691685531144	0.0970528148205	-0.134981162862	0.0187859477477	-0.00641619530178	0.815629395661	-0.788469317599	-0.33846789213	0.883469794473	-1.91869543096	0.791722468928	-0.0397876353977	0.596392593303	-0.595188413799	0.00855804488152	1.35765845693	-0.267940542072	0.0516121374846	1.72728218914	-0.231158601203	1.51572253707	-6.78	59.693	-18.953
19	0.769790100766	0.322071749652	0.926751385438	0.0957857050426	-0.0228107782925	1.12485464805	-0.673193400141	-1.11074984816	0.309071424148	-1.06951780844	0.376503711076	1.20184753402	0.500546434679	-0.663542303851	-0.00772707459532	1.4207689171	-0.185981132099	0.10198516672	1.92919578334	0.178892090333	1.155761851	-19.66	57.125	-13.478
20	2.57438045116	-0.823099557974	1.89107780727	0.735899391866	-0.453704706715	2.61430396378	-0.867369443218	-2.74066581832	1.19388021416	0.606872806703	0.339026520306	1.31641130498	-0.386170242014	-1.38734443667	-0.000622230358611	1.34632381237	0.366797287997	0.10459319066	2.40257833415	-0.456713630791	1.7593860662	-24.152	68.328	-6.448
21	-0.0232798026819	0.0221438894543	-0.0194304968928	0.716126488235	-0.219348696622	0.1029020221	-0.071341614281	0.856199075414	0.278763964629	1.23958067792	-0.915561968105	1.09224682903	-1.28680039585	-2.04741540897	-0.107966902493	2.09885510126	0.299212061649	0.403441323568	2.27289992906	-0.457899880988	1.62120198897	-17.124	67.527	9.462
22	3.02949531634	0.847183213504	1.89579230884	3.85617768357	-0.715179993321	2.13877993862	-0.178707773769	-1.21310587729	0.0597880151545	1.15704099178	-0.160905132909	-0.0734467895269	0.116730311544	-0.0983759270853	-0.0312658432083	1.44218185697	0.0129484057245	-0.00364170531071	1.54260054545	-0.130035784283	1.06198854208	7.847	67.618	-1.92
23	1.99652202171	2.08409873333	1.71575578357	3.44588582999	0.405262774425	3.18130379198	-0.0366417843982	0.38515323387	0.921933765597	-0.58419466759	-0.108430592522	0.624034544733	-0.637866040915	0.68887939501	0.000448630083645	1.67055163654	-0.570495305367	-0.719041201186	1.67111820157	0.821377848718	2.06084133271	35.714	108.261	-55.535
24	0.100672163997	-0.122121729961	-0.0169925586984	0.814795840638	0.529557109921	0.298793902017	-2.3891628911	1.44168064318	0.595151633364	-0.811933749506	-0.233334512912	0.795418221731	0.0924072446223	-1.18904016839	0.0166919380915	1.62558234035	-0.491288342513	-0.337555124168	1.7471153028	0.261566790891	2.04279237525	14.873	91.991	-51.88
25	2.15429170669	1.67820240663	-0.0468911068996	1.10012637478	0.354899494562	0.149596153402	-0.641990260297	0.758832445324	-0.102797584597	0.435496225918	-0.4483509166	-0.259749266866	-0.372768431984	0.392675970386	-0.0165890203548	1.70797999561	-0.439860104903	-0.68510774508	1.55282957247	0.841731401797	2.01007682498	32.317	96.365	-53.723
26	0.0912069575997	0.29523179271	0.171514194239	1.08220848989	1.03659308665	1.34618654598	-1.3945969374	0.648355820032	0.707047575873	0.72123538463	-1.57695028393	1.01427196457	0.19387831414	0.106769620098	-0.264158220851	1.57462052367	-0.192196730184	-1.14654152	1.64538131304	1.06099299418	1.93959813293	36.408	96.778	-45.555
27	0.278662121406	0.305430958367	-0.452785365582	0.308033058255	-0.363195008742	0.400334576577	-0.721373631509	1.99216675482	1.52836045907	-0.205180996233	0.367666304894	0.126589446353	-0.521598993108	0.793629191788	0.0279884934307	1.74414120133	-0.539997052458	-0.596417618574	1.83807222973	0.528808361508	2.13132792925	35.192	114.929	-44.408
28	0.975648569336	-0.872180655141	-1.42169396411	1.23191770002	1.10068911843	1.8180648718	-0.589937322324	0.395545862212	0.77624081614	-0.0911064962037	-0.641673390669	-0.743551464352	-1.58854455947	-0.0635933794828	0.0360033713921	2.02937803791	-0.231866779505	-1.18159969095	1.02489116594	0.230058475179	2.16623253566	10.198	108.029	-42.045
29	0.591257515857	0.0242418563442	-1.12516411018	0.0795595517403	-0.689988780258	2.9660650371	-0.445476365169	-0.0376051201706	1.19502005228	0.286874589343	0.00297254823257	1.11690207906	-1.45873175045	0.678463096834	-0.0559946188945	2.01378764186	-0.0135921627317	-1.05584487408	0.796351432325	-0.0693099885724	2.63360040543	6.014	113.783	-33.427
30	0.533141870578	0.276379883706	-0.465775223846	0.201837813239	-0.275627993115	0.430064643545	-0.791442230344	-0.534038071605	0.124773551922	0.484691862262	0.745646367066	-0.192865259789	-0.15842104528	-0.153006562076	0.000318165434914	1.79276122557	0.710495055636	-0.394083330564	2.32798843042	-1.018262046	2.08140121847	-36.3	95.844	-11.704
31	0.281942187171	-0.212822827124	0.189700651831	0.115970443556	-0.0455015738088	1.41534894055	-0.773864960663	-0.505953907034	-0.767368547397	1.01613620025	0.20447382283	0.536260497903	-1.90379625947	0.0124429182118	-0.036580645712	2.1943647264	1.13441319201	-0.484402920066	1.79850358952	-0.519732789254	1.93931932094	-30.223	97.311	-8.709
32	0.945856275714	-0.349501211166	0.43425714985	1.39662770915	-1.56812737955	1.38386551828	0.374602166432	-0.378016649689	0.605919920314	1.62377971976	-0.0610366017798	0.407207847053	-1.56655170426	0.111922736131	-0.00069516196738	2.05813236868	0.398989225078	-0.216656324381	2.07031641043	-0.786598036238	2.00665828766	-18.761	91.33	-6.882
33	1.37674417153	0.846134195847	0.659324627428	0.935865975025	0.231200876105	0.27728226041	-0.475855665757	0.38570557789	-0.564118493234	0.159295625928	-0.121626777264	0.499664984214	-0.389532624798	-1.00613013316	-0.00295609409212	1.49083666967	0.261367404181	-0.146116724247	1.5858037253	-0.711243796653	2.32473288307	-16.638	82.457	-21.63
34	1.51728503138	0.136802805933	-1.15099730317	0.777100453129	0.16251546024	1.09095437647	-0.378207590206	-0.770616970504	0.21342490489	0.288965202235	0.166920606114	0.546614031665	-0.696620421514	-0.0751977007533	0.00473407753493	1.8986351013	0.592844712659	-0.493907553458	2.08157774546	-0.801674515905	1.8860416279	-29.469	97.153	-20.132
35	0.236863718987	0.079332783931	-0.42056308213	0.561851558103	0.00410351174131	0.269883015283	-0.71574908761	-0.490515030767	-0.135945966259	0.860328311165	-0.0729964273018	0.567293945876	-0.780753887358	-0.532438878477	-0.00431184642189	1.70925990595	0.399214819789	-0.433285842234	1.89502489606	-0.511648304468	2.01784292886	-11.226	98.004	-17.918
36	0.226978530849	-0.0111084868467	0.13678968261	0.539711166031	-0.0888939634645	0.251099768621	-0.870776698861	-0.887610700017	0.868366792114	0.000439373967941	-0.268472781388	1.26672065366	-0.733075068609	-0.6278001297	0.0082996515575	1.78601561368	0.226639661436	-0.902362364066	1.25099194921	-0.551693653033	2.2085360433	-0.33	101.478	-17.503
37	1.4412700333	0.372030365487	-0.85056609494	0.946379582872	-1.68536023451	2.21759378318	-0.662448190679	-0.837777107948	0.845373102055	-0.0396681855831	0.0427556554109	0.536004622013	-1.20882127132	0.819863822903	-0.00365746044174	1.87592223044	0.0819208277064	-0.986049253219	1.0933357281	-0.441788463589	2.21212084676	4.79	107.324	-22.957

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 5:80 )	A	5 - 80
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 81:94 )	A	81 - 94
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 95:175 )	A	95 - 175
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 176:259 )	A	176 - 259
5	X-RAY DIFFRACTION	5	( CHAIN B AND RESID 6:80 )	B	6 - 80
6	X-RAY DIFFRACTION	6	( CHAIN B AND RESID 81:94 )	B	81 - 94
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 95:175 )	B	95 - 175
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 176:259 )	B	176 - 259
9	X-RAY DIFFRACTION	9	( CHAIN C AND RESID 4:80 )	C	4 - 80
10	X-RAY DIFFRACTION	10	( CHAIN C AND RESID 81:94 )	C	81 - 94
11	X-RAY DIFFRACTION	11	( CHAIN C AND RESID 95:174 )	C	95 - 174
12	X-RAY DIFFRACTION	12	( CHAIN C AND RESID 175:259 )	C	175 - 259
13	X-RAY DIFFRACTION	13	( CHAIN D AND RESID -1:114 )	D	-1 - 114
14	X-RAY DIFFRACTION	14	( CHAIN D AND RESID 115:174 )	D	115 - 174
15	X-RAY DIFFRACTION	15	( CHAIN D AND RESID 175:259 )	D	175 - 259
16	X-RAY DIFFRACTION	16	( CHAIN E AND RESID 7:31 )	E	7 - 31
17	X-RAY DIFFRACTION	17	( CHAIN E AND RESID 32:80 )	E	32 - 80
18	X-RAY DIFFRACTION	18	( CHAIN E AND RESID 81:94 )	E	81 - 94
19	X-RAY DIFFRACTION	19	( CHAIN E AND RESID 95:114 )	E	95 - 114
20	X-RAY DIFFRACTION	20	( CHAIN E AND RESID 115:153 )	E	115 - 153
21	X-RAY DIFFRACTION	21	( CHAIN E AND RESID 154:174 )	E	154 - 174
22	X-RAY DIFFRACTION	22	( CHAIN E AND RESID 175:259 )	E	175 - 259
23	X-RAY DIFFRACTION	23	( CHAIN F AND RESID 7:80 )	F	7 - 80
24	X-RAY DIFFRACTION	24	( CHAIN F AND RESID 81:94 )	F	81 - 94
25	X-RAY DIFFRACTION	25	( CHAIN F AND RESID 95:129 )	F	95 - 129
26	X-RAY DIFFRACTION	26	( CHAIN F AND RESID 130:153 )	F	130 - 153
27	X-RAY DIFFRACTION	27	( CHAIN F AND RESID 154:174 )	F	154 - 174
28	X-RAY DIFFRACTION	28	( CHAIN F AND RESID 175:221 )	F	175 - 221
29	X-RAY DIFFRACTION	29	( CHAIN F AND RESID 222:259 )	F	222 - 259
30	X-RAY DIFFRACTION	30	( CHAIN G AND RESID 7:31 )	G	7 - 31
31	X-RAY DIFFRACTION	31	( CHAIN G AND RESID 32:44 )	G	32 - 44
32	X-RAY DIFFRACTION	32	( CHAIN G AND RESID 45:80 )	G	45 - 80
33	X-RAY DIFFRACTION	33	( CHAIN G AND RESID 81:114 )	G	81 - 114
34	X-RAY DIFFRACTION	34	( CHAIN G AND RESID 115:164 )	G	115 - 164
35	X-RAY DIFFRACTION	35	( CHAIN G AND RESID 165:185 )	G	165 - 185
36	X-RAY DIFFRACTION	36	( CHAIN G AND RESID 186:214 )	G	186 - 214
37	X-RAY DIFFRACTION	37	( CHAIN G AND RESID 215:259 )	G	215 - 259

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