PDB-6yav: Structure of FeSII (Shethna) protein from Azotobacter vinelandii

ID or keywords:

Entry

Database: PDB / ID: 6yav

Title

Structure of FeSII (Shethna) protein from Azotobacter vinelandii

Components

Dimeric (2Fe-2S) protein

Keywords

METAL BINDING PROTEIN / nitrogenase / oxygen protection / ferredoxin

Function / homology

Function and homology information

nitrogen fixation / 2 iron, 2 sulfur cluster binding / metal ion binding / cytoplasm
Similarity search - Function

Biological species

Azotobacter vinelandii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Kabasakal, B.V. / Kung, W.K.A. / Cotton, C.A.R. / Lieber, L. / McFarlane, C.R. / Murray, J.W.

Funding support

United Kingdom, 2items

Organization	Grant number	Country
Biotechnology and Biological Sciences Research Council (BBSRC)	BB/L011468/1	United Kingdom
Biotechnology and Biological Sciences Research Council (BBSRC)	BB/J014575/1	United Kingdom

Citation

Journal: To Be Published
Title: Structure of FeSII (Shethna) protein from Azotobacter vinelandii
Authors: Kabasakal, B.V. / Kung, W.K.A. / Cotton, C.A.R. / Lieber, L. / McFarlane, C.R. / Murray, J.W.

History

Deposition	Mar 13, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 31, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6yav.cif.gz	294.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6yav_validation.pdf.gz	2.9 MB	Display	wwPDB validaton report
Full document	6yav_full_validation.pdf.gz	2.9 MB	Display
Data in XML	6yav_validation.xml.gz	24.1 KB	Display
Data in CIF	6yav_validation.cif.gz	33.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ya/6yav ftp://data.pdbj.org/pub/pdb/validation_reports/ya/6yav	HTTPS FTP

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Related structure data

Related structure data	5frtS S: Starting model for refinement
Similar structure data	6chy-d 5jfy-2 1y6i-d 2pq0-2 2h2g-d 3ege-d 2yj7-d 2chg-1 6rcz-2 2cx6-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5frtS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#26 - Feb 2002 Nitrogenase similarity (1) #117 - Sep 2009 Xanthine Oxidoreductase similarity (8) #144 - Dec 2011 Complex I similarity (5) #82 - Oct 2006 Cytochrome p450 similarity (6) #154 - Oct 2012 Citric Acid Cycle similarity (5) #111 - Mar 2009 Hydrogenase similarity (4) #137 - May 2011 Cytochrome bc1 similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #36 - Dec 2002 Cytochrome c similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (5)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#26 - Feb 2002
Nitrogenase
similarity (1)
#117 - Sep 2009
Xanthine Oxidoreductase
similarity (8)
#144 - Dec 2011
Complex I
similarity (5)
#82 - Oct 2006
Cytochrome p450
similarity (6)
#154 - Oct 2012
Citric Acid Cycle
similarity (5)
#111 - Mar 2009
Hydrogenase
similarity (4)
#137 - May 2011
Cytochrome bc1
similarity (1)
#16 - Apr 2001
Aminoacyl-tRNA Synthetases
similarity (1)
#36 - Dec 2002
Cytochrome c
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (5)

Deposited unit

E: Dimeric (2Fe-2S) protein

A: Dimeric (2Fe-2S) protein

B: Dimeric (2Fe-2S) protein

C: Dimeric (2Fe-2S) protein

D: Dimeric (2Fe-2S) protein

hetero molecules

67.5 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

E: Dimeric (2Fe-2S) protein

hetero molecules

E: Dimeric (2Fe-2S) protein

hetero molecules

defined by author
Evidence: gel filtration, complicated crystallization-induced domain swap, giving rise to three different dimer interfaces in the crystal.
27.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: Dimeric (2Fe-2S) protein

B: Dimeric (2Fe-2S) protein

hetero molecules

defined by author
Evidence: SAXS, chains AB and CD form an open dimer (like the closed dimer with a loop flipped out)
26.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Dimeric (2Fe-2S) protein

D: Dimeric (2Fe-2S) protein

hetero molecules

defined by author
Evidence: SAXS, chains ABCD also form a "domain swap dimer" with themselves or symmetry mates.
27 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	134.240, 135.100, 37.090
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P2₁2₁2
Space group name Hall	P22ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x+1/2,y+1/2,-z #4: -x,-y,z

Components on special symmetry positions

ID	Model	Components
1	1	E-335- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 2 through 21 or resid 24...
d_2	ens_1	(chain "B" and (resid 2 through 21 or resid 24...
d_3	ens_1	(chain "C" and (resid 2 through 21 or resid 24...
d_4	ens_1	(chain "D" and (resid 2 through 21 or (resid 24...
d_5	ens_1	(chain "E" and (resid 2 through 21 or (resid 24...

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	ALA	ALA	C	1 - 20
d_1	2	ens_1	ARG	PRO	C	23 - 38
d_1	3	ens_1	GLU	PRO	C	40 - 81
d_1	4	ens_1	ASP	PRO	C	92 - 118
d_1	5	ens_1	FES	FES	D
d_2	1	ens_1	ALA	ALA	E	1 - 20
d_2	2	ens_1	ARG	PRO	E	23 - 38
d_2	3	ens_1	GLU	PRO	E	40 - 81
d_2	4	ens_1	ASP	PRO	E	92 - 118
d_2	5	ens_1	FES	FES	F
d_3	1	ens_1	ALA	ALA	G	1 - 20
d_3	2	ens_1	ARG	PRO	G	23 - 38
d_3	3	ens_1	GLU	PRO	G	40 - 81
d_3	4	ens_1	ASP	PRO	G	92 - 118
d_3	5	ens_1	FES	FES	H
d_4	1	ens_1	ALA	ALA	I	1 - 20
d_4	2	ens_1	ARG	PRO	I	23 - 38
d_4	3	ens_1	GLU	PRO	I	41 - 82
d_4	4	ens_1	ASP	PRO	I	93 - 119
d_4	5	ens_1	FES	FES	J
d_5	1	ens_1	ALA	ALA	A	1 - 20
d_5	2	ens_1	ARG	PRO	A	23 - 38
d_5	3	ens_1	GLU	PRO	A	40 - 81
d_5	4	ens_1	ASP	FES	A - B	83

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.325670866424, -0.945424480888, -0.0105374427811), (-0.945343832914, -0.325793991044, 0.0135393120636), (-0.0162334326184, 0.00555214705724, -0.999852813832)	-8.73091545585, -11.9722381989, 1.62114279887
2	given	(0.911013095873, 0.41237738756, 0.000171396875885), (0.412366721143, -0.910986380163, -0.00758303709961), (-0.00297093280937, 0.00697892447196, -0.999971233672)	10.29180458, -16.1408249029, -7.56789452794
3	given	(-0.0789018442634, -0.996872218577, 0.00450319896395), (0.996861537321, -0.0788701710967, 0.0068243329814), (-0.00644781988671, 0.00502751830017, 0.999966574281)	-2.92337427701, -8.17168606225, 28.4048174567
4	given	(0.333632189478, 0.290847825896, 0.896714616986), (-0.743876753513, -0.503088026024, 0.439942966365), (0.579082841852, -0.813824293224, 0.0485085768712)	62.5298725852, 5.23638363936, -28.9200820276

#1: Protein	Dimeric (2Fe-2S) protein / Ferredoxin FeSII Mass: 13289.330 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Azotobacter vinelandii (bacteria) / Production host: Escherichia coli KRX (bacteria) / References: UniProt: Q44501
#2: Chemical	ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER Mass: 175.820 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Fe₂S₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 196 / 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: 2.53 Å³/Da / Density % sol: 51.4 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 0.1 M HEPES pH 8, 0.2 sodium citrate, and 22% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97626 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: May 3, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97626 Å / Relative weight: 1
Reflection	Resolution: 1.65→42.48 Å / Num. obs: 81140 / % possible obs: 98.4 % / Redundancy: 6.6 % / B_iso Wilson estimate: 32.31 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.047 / R_pim(I) all: 0.02 / R_rim(I) all: 0.049 / Net I/σ(I): 17.5
Reflection shell	Resolution: 1.65→1.68 Å / R_merge(I) obs: 1.311 / Mean I/σ(I) obs: 1.3 / Num. unique obs: 3986 / CC_1/2: 0.478 / R_pim(I) all: 0.571 / R_rim(I) all: 1.437 / % possible all: 97.1

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Processing

Software

Name	Version	Classification
PHENIX	1.18rc2_3794	refinement
PHENIX	1.18rc2_3794	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5FRT

5frt

Resolution: 1.65→37.3 Å / SU ML: 0.2053 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.2279

	R_factor	Num. reflection	% reflection
R_free	0.2249	4037	4.98 %
R_work	0.1979	-	-
obs	0.1993	81085	98.34 %

Solvent computation

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

Displacement parameters

B_iso mean: 53.36 Å²

Refinement step

Cycle: LAST / Resolution: 1.65→37.3 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4416	0	33	196	4645

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0069	4523
X-RAY DIFFRACTION	f_angle_d	0.9116	6106
X-RAY DIFFRACTION	f_chiral_restr	0.0571	716
X-RAY DIFFRACTION	f_plane_restr	0.0064	791
X-RAY DIFFRACTION	f_dihedral_angle_d	14.9869	1729

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	C	X-RAY DIFFRACTION	Torsion NCS	0.689627402433
ens_1	d_3	C	X-RAY DIFFRACTION	Torsion NCS	0.76520964165
ens_1	d_4	C	X-RAY DIFFRACTION	Torsion NCS	0.696587147522
ens_1	d_5	C	X-RAY DIFFRACTION	Torsion NCS	10.6557251679

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 (%)
1.65-1.67	0.314	135	0.3299	2593	X-RAY DIFFRACTION	96.91
1.67-1.69	0.3716	121	0.3253	2652	X-RAY DIFFRACTION	97.26
1.69-1.71	0.2694	140	0.291	2556	X-RAY DIFFRACTION	97.43
1.71-1.73	0.3318	132	0.2793	2581	X-RAY DIFFRACTION	97.45
1.73-1.76	0.2732	146	0.2676	2602	X-RAY DIFFRACTION	97.52
1.76-1.78	0.2647	136	0.259	2595	X-RAY DIFFRACTION	97.5
1.78-1.81	0.2643	120	0.2533	2614	X-RAY DIFFRACTION	97.89
1.81-1.84	0.2845	113	0.2438	2649	X-RAY DIFFRACTION	97.8
1.84-1.87	0.2713	139	0.2517	2601	X-RAY DIFFRACTION	97.68
1.87-1.9	0.2603	133	0.2446	2599	X-RAY DIFFRACTION	97.99
1.9-1.93	0.2909	136	0.2428	2629	X-RAY DIFFRACTION	97.95
1.93-1.97	0.2703	130	0.2384	2634	X-RAY DIFFRACTION	98.29
1.97-2.01	0.2562	148	0.236	2592	X-RAY DIFFRACTION	98.14
2.01-2.06	0.2651	160	0.2277	2649	X-RAY DIFFRACTION	98.46
2.06-2.1	0.2353	137	0.2357	2625	X-RAY DIFFRACTION	98.29
2.1-2.16	0.2663	107	0.2233	2678	X-RAY DIFFRACTION	98.51
2.16-2.21	0.2656	133	0.2289	2641	X-RAY DIFFRACTION	98.37
2.21-2.28	0.2596	144	0.2105	2639	X-RAY DIFFRACTION	98.83
2.28-2.35	0.2502	149	0.2276	2661	X-RAY DIFFRACTION	98.6
2.35-2.44	0.2622	131	0.2192	2682	X-RAY DIFFRACTION	98.94
2.44-2.53	0.2491	118	0.2309	2672	X-RAY DIFFRACTION	98.66
2.53-2.65	0.2913	137	0.2302	2715	X-RAY DIFFRACTION	98.55
2.65-2.79	0.2617	144	0.2218	2644	X-RAY DIFFRACTION	99.04
2.79-2.96	0.2082	145	0.2181	2686	X-RAY DIFFRACTION	99.02
2.96-3.19	0.2422	175	0.2183	2683	X-RAY DIFFRACTION	99.34
3.19-3.51	0.2176	160	0.19	2709	X-RAY DIFFRACTION	99.2
3.51-4.02	0.2007	165	0.1742	2732	X-RAY DIFFRACTION	99.35
4.02-5.07	0.184	161	0.1438	2773	X-RAY DIFFRACTION	99.59
5.07-37.3	0.1829	142	0.1643	2962	X-RAY DIFFRACTION	99.14

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	0.335543110552	0.274001659159	0.263016642371	0.157765391745	0.347157268995	0.476649904323	-0.201619484689	-0.415214615963	0.551769772082	0.074630697012	-0.116462680368	-0.023770652286	-0.208374305778	-0.0643828031384	-0.00188558762532	0.282947197259	0.0378573945198	-0.0670990250267	0.332192124866	-0.0134558457441	0.384863457087	62.8273304643	8.58151725471	13.9629358984
2	-0.00146352428778	0.028229085554	-0.0294649218626	0.0392884320316	-0.0908311786247	0.0375782791021	-0.121596627291	-0.65736035957	-0.433896500664	0.109824682716	-0.491198762914	0.370418443992	0.269148355936	0.150835000157	-0.000522485339	0.316111548965	0.0431924728541	0.0554081901304	0.636259091412	-0.0350518799602	0.561933408064	49.9391873144	-0.0605893167041	20.9065582269
3	1.17209991523	1.30522695431	-0.404992696129	3.0510941528	-1.78192584134	1.30878953062	-1.192795303	-1.22324549982	2.31388818853	-0.733065399129	1.05892334121	0.363849623981	-0.370074272918	-0.693348235637	0.288704141245	0.209769301511	0.258703745264	-0.153053215371	0.440894771455	-0.428248503111	1.03096231356	50.3296939816	11.3828159015	12.6451349499
4	0.54552131313	0.734757812198	0.166781076546	0.632938841234	0.326888104438	0.338457299663	0.0146297652168	0.148690005666	-0.108469092594	-0.263916911892	0.00492815443667	0.612788250856	0.184758141083	-0.0107232914807	-0.00984621910626	0.249963051113	-1.6233264004E-6	-0.0597223027498	0.340731117818	0.0413250180794	0.382007535695	55.323726226	2.28125017193	6.36556318198
5	-0.00615291956051	-0.00751811671023	0.065144246091	-0.00311589753166	0.0257096219024	-0.0202456262829	0.465705035963	0.547204823445	-0.525178153244	0.178763822713	-0.365709429362	0.203909817709	0.415335632241	0.0680350138714	0.000507971025843	0.505395132316	-0.0173952661844	-0.056754841017	0.405083801566	0.0127716919433	0.431732621372	51.0008556107	-9.43122150981	9.7144066928
6	1.08065269962	-0.987496394522	-1.13229102312	1.91645385247	1.31341984317	1.45724944837	-0.630266089172	0.664699300021	0.459124845135	0.0950847423402	-0.0408090102722	0.602733056857	-0.32263549959	0.0719517707044	-0.35844330107	0.382229057318	-0.134888638933	-0.183782882227	0.410373661988	0.0843801163038	0.363182649216	45.3815033007	-0.0957698524577	-1.78429281932
7	0.0738106658495	-0.0291806180217	0.108751346064	0.156005400004	-0.118972603395	0.110558508828	-0.965780198649	0.956253281521	-0.811315004197	0.325421406343	0.483351811198	-1.25270362865	0.377296218223	0.339383868021	-0.00482880333252	0.742169339646	0.0227642138442	0.110960394649	0.608515999613	0.0206034353173	0.539669852218	57.4156916557	-6.0631108771	0.79165204038
8	1.09088498158	0.200137316649	0.011427262567	0.170763383239	-0.012131887332	0.0320669710909	-0.142258896981	0.0426300135042	0.186808411277	-0.137211040367	0.0369409799827	0.22176939767	0.081959202424	0.0394428805736	-5.09911294334E-6	0.265510832686	0.00462563502532	-0.044759676087	0.326265298835	0.00616667780315	0.303259084193	55.0648383969	2.13879677814	8.61452786336
9	2.09572970909	-0.663554528058	-0.540577540782	0.46143791538	0.500226351943	0.822599651116	0.395065145913	0.572520690339	0.122905060575	1.24706048916	-0.203258896116	-1.36656225918	0.743566049217	-0.67007707349	0.134195486836	0.605894792162	-0.11708299638	-0.289854383423	0.074774218961	0.00454691265215	0.538648759329	23.9716494183	-36.7250568448	4.8388871313
10	0.0331593320524	0.0421549073832	-0.0485648655442	0.0992173892136	-0.0165830789363	0.00827861516151	-0.154102553917	0.694844008322	0.176256966224	-1.13489124968	-0.0673419988876	0.0123441484568	0.753158645519	0.208425413074	0.00231563153001	0.538043509107	0.0805465267458	0.164289090346	0.423514215921	-0.112948267504	0.676401044746	27.8337530489	-44.799131605	-8.82981488095
11	1.24008229195	-0.492539741303	-0.335683484683	0.911475401165	0.203415211672	1.50087465261	0.394454270909	0.0682945180489	-0.252436134867	0.283865179509	-0.320715754856	-0.0419968633666	0.205751878605	-0.210913316859	0.106264920611	0.391210347387	-0.0443917394545	-0.0940322407828	0.234222784101	-0.0115130430525	0.320074832778	15.1070884258	-41.3826569373	-3.72370134279
12	0.427187090131	0.0534445041715	-0.185782662206	-0.0252080048144	-0.12305650217	0.0955462868219	-0.209190335887	0.273763162336	-0.524671219791	-1.02421164439	0.181555039135	0.0437543715381	0.67880295314	-0.0559160843852	-0.0387203029935	0.613152557967	-0.12596263617	-0.042208167052	0.334078275375	-0.130583703	0.424244697117	27.6027678657	-21.987931402	-13.3460265057
13	0.0640549354465	0.107903542848	0.0678416783338	0.113976671359	0.0944493616981	0.0533050453864	0.32369500022	-0.167677714847	0.0887972200166	0.225222944241	0.023502054268	0.338872648604	-0.321991031116	0.0417234512046	-0.000187273948787	0.387030050051	-0.0582872099555	-0.0365972174942	0.478665100246	-0.0137972425479	0.26949543468	26.0788214945	-8.23410099933	-21.4470811593
14	0.152380680111	-0.0890401048994	-0.0849127512137	0.0744541203958	-0.0664880388022	0.210239776618	0.64885539488	0.150174709751	-0.157366409519	0.889791118051	-0.276276543322	0.849454798341	-0.0469779201045	-1.10078919971	0.000207462584134	0.627342130137	-0.28447239937	0.0904324344118	0.578875063323	-0.106741322657	0.542219470021	18.4123566349	-13.7029370457	-19.413770736
15	0.735253477845	-0.394016453727	0.011563186449	2.69351671332	0.344550182873	0.270714656638	0.0209935363502	0.327948233166	0.174840220878	-0.989272912331	-0.255807511226	0.421795423534	-0.487390482561	0.473447349168	-0.112360775482	0.507036963705	-0.114296588376	0.0173764288772	0.364042606048	0.0551087387684	0.271295931386	17.3502396033	-29.1782770524	-7.75075983444
16	0.754902107573	0.505745743127	-0.850742606336	0.364977419749	-0.587162091475	1.01755586414	-0.207784311428	0.754626065943	-0.149540851127	-0.20510163921	0.540006586823	-1.17650456411	-0.146666656979	-0.158604378744	0.352285795141	0.423943091002	0.0890000595659	0.188924240566	0.360305048685	-0.166501007135	0.723718858879	26.9616678888	-37.0468393262	-9.6881048402
17	-0.00536082425411	0.012816322568	0.0262125388527	0.240082008908	0.167326660139	0.122311607907	0.418884994453	-0.208582197939	-0.179660351175	0.767466689984	-0.430200599751	-0.213830369827	-0.19462128469	-0.26323751283	-0.00074435400983	0.416720777351	-0.0770670412458	0.0051408685151	0.362786072118	-0.0329170325493	0.261958506116	14.9571614575	-35.0046833284	1.18747538513
18	0.782097811929	0.50985368662	0.126743233245	0.80934522628	0.441422167399	0.788558482482	-0.157326958559	0.169187194993	-0.523697455242	-0.151713320637	0.560005487971	-0.737626048248	-0.205853190977	0.208335226274	0.171849742623	0.355781586807	-0.0528141855868	-0.0281540262495	0.330762950464	-0.138132059472	0.566585735684	37.0044931781	-21.2906810083	0.418975325032
19	0.745127456766	-0.481876471118	0.553919460735	0.539924306538	-0.130178737209	0.904077922053	-0.0385525166348	-0.196867460228	0.0613373342847	-0.00805868417565	0.287810047233	-0.384276998038	0.0309066006506	-0.00422521702937	0.0169783533712	0.343487739883	-0.0771327868515	-0.0595857007892	0.286521283144	-0.0730811449995	0.352437987245	33.5030010302	-11.3223492059	5.73656432575
20	0.527688373921	-0.635008769985	0.237992576674	0.608036376849	-0.37262927796	0.0890243365602	-0.339652409603	-0.556603053737	0.7675250257	0.51093580781	0.204165906786	-0.834049124751	0.54693657127	0.422735280974	0.0402630699788	0.731415608872	-0.0807854929088	-0.325582379853	0.339642667247	-0.0715804094807	0.377223547666	21.2953451595	-31.3107774859	14.3821152957
21	0.0321795587401	0.0661628588446	-0.043404024935	0.103959397734	-0.0746067824141	0.0432298519187	-0.11949236438	0.336874498756	0.392824731991	-0.947619994446	0.234411715208	0.832694754087	0.409209083491	-0.311233597066	0.000344605904305	0.537859498124	0.0234346785963	-0.101994038941	0.393740224268	0.0214339723205	0.432298658472	7.69534059472	-33.9862918527	22.6226809777
22	0.375412381654	-0.148152393163	-0.0438251307378	0.0702948123921	-0.0914585674519	0.179058550436	-0.171665858179	0.331955945933	0.900536394593	-0.355933270127	0.639990169323	0.807891768189	-0.346240381052	-0.117162175597	-0.0164398560549	0.662347821262	-0.141097583724	-0.00512261093324	0.524412860961	0.117492966774	0.585543710944	12.4731192938	-25.4539341728	15.801274749
23	0.93231468086	0.458522531766	0.15545662228	0.811941169913	1.08025279465	0.78450309276	0.197048045911	-0.14575269823	-0.291809974414	0.0766944719433	0.124619183625	-0.158229019937	0.157559542988	-0.188865215715	0.00661687928187	0.397503761394	-0.029447390685	-0.101015834491	0.278610343472	-0.010437175992	0.336612998207	31.1841056235	-17.983228212	6.37381733297
24	0.350463399452	0.0202613110264	-0.395777634286	0.046409590977	0.118539202685	0.344535939752	0.266632972984	0.046946822085	1.18952571718	-0.2544029562	-0.119552775251	-0.0282629434603	-1.02015717935	-0.673476645471	0.0255758390236	0.515650122389	0.118770608542	-0.0358896418603	0.36619928139	0.00910830565486	0.638818145812	16.814539374	27.0281468993	-12.8603021557
25	0.135835952598	0.0187396256716	-0.278653446523	0.361381296596	-0.241769990421	0.646104575802	-0.342472014172	-0.647762444033	0.837855763038	-0.306413675945	0.241259452869	-0.0546908956876	-0.641311521458	-1.31557217682	0.0108024167624	0.587866895756	0.349998928958	-0.0351621654489	0.709750923884	-0.19984745171	0.628344481675	7.28322971493	31.3118047249	-3.09777251303
26	0.0286667632993	0.250373735696	0.0652679439551	0.400304046601	-0.357286843447	-0.0358145930002	0.0963320393264	-0.0743568937254	0.0144365284529	0.299718635491	-0.0536284061636	0.11550198516	-0.0444873759051	-0.303905027563	1.13978542705E-5	0.419432170156	0.0200077396827	-0.0260563237603	0.473009220577	-0.118377845963	0.376521539864	22.3634374881	16.9640736714	2.65431948484
27	0.0681175350227	-0.0964303273492	0.0206874544244	0.0675832266847	-0.118312801667	0.138003152107	0.0812859582756	-0.0209157392074	0.0275018710307	0.135228044634	0.176681665477	-0.62644354345	0.0812139013415	0.139598676924	0.00053185795467	0.384445755829	-0.018453520114	-0.0151420016993	0.40444528848	-0.0949089801323	0.277345580498	30.8042184376	2.23848684877	13.7916751008
28	-0.289433722287	-0.399118246147	0.677582362271	-0.213242303224	-0.0815300647302	0.61031888907	0.0228076306829	-0.0180174455358	0.078404805928	-0.0152011999051	-0.182561438665	0.106901746047	-0.0280255834994	-0.376727048143	0.000141813755184	0.403464810929	0.0502241062237	-0.0266146934827	0.643459705676	-0.0257397421307	0.383704893853	17.822252458	11.0418761817	5.15719343903
29	0.606092309924	-0.457191846786	-0.344192921372	0.552856806326	0.0582465651755	0.240212352196	0.0836525660959	-0.136602941136	0.477626539944	-0.118537117729	0.0428762099717	-0.4092825975	-0.424205112254	-0.505561235898	0.017934000061	0.389846817039	0.102086179847	-0.0851637083578	0.522852321612	-0.143207300363	0.432161674483	13.88878439	24.7568986813	-4.46438274569
30	2.37241722522	-0.0723137527532	-0.253872873532	1.08113023897	1.33745406184	1.53856871401	0.0882978235149	0.117368293345	0.300523372482	-0.0484154789928	0.14691205712	-0.174734136135	-0.112278124499	0.217545201555	0.0158836591823	0.279732999295	-0.0050903713684	0.0243660599225	0.352359364112	-0.0621361225199	0.30026711101	32.5974003188	15.6285916713	24.3027171551
31	0.124088494793	0.390892079687	-0.236128484963	0.941115761252	-0.292492301474	0.46550943805	-0.693285347291	-0.669530555001	-0.462617227096	-0.0195257584475	0.821211547909	-0.0194130926008	0.1058009141	-0.874500149693	-0.0253564042619	0.469683336737	0.181250880776	0.0583834663825	1.10182470727	0.0744995505958	0.557803897429	7.92053806972	14.521203429	10.5191653917
32	0.89561885308	0.138065554519	-0.444700762749	0.664186969307	0.730189736552	0.602072844567	-0.0690215077768	-0.025602503433	0.0670409531296	0.0425571060932	0.257430887949	0.0950780372975	-0.102442738063	0.16180643828	-0.000154195278066	0.302761154499	-0.0173382173296	0.00421129901653	0.327138450877	-0.00528958905594	0.266296891313	31.2910493232	12.9177361629	22.9285406413

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 'E' and (resid 2 through 18 )	E	A	2 - 18	1 - 17
2	2	chain 'E' and (resid 19 through 26 )	E	A	19 - 26	18 - 25
3	3	chain 'E' and (resid 27 through 44 )	E	A	27 - 44	26 - 43
4	4	chain 'E' and (resid 45 through 58 )	E	A	45 - 58	44 - 57
5	5	chain 'E' and (resid 59 through 68 )	E	A	59 - 68	58 - 67
6	6	chain 'E' and (resid 69 through 78 )	E	A	69 - 78	68 - 77
7	7	chain 'E' and (resid 79 through 96 )	E	A	79 - 96	78 - 86
8	8	chain 'E' and (resid 97 through 119 )	E	A	97 - 119	87 - 109
9	9	chain 'A' and (resid 2 through 18 )	A	C	2 - 18	1 - 17
10	10	chain 'A' and (resid 19 through 26 )	A	C	19 - 26	18 - 25
11	11	chain 'A' and (resid 27 through 56 )	A	C	27 - 56	26 - 55
12	12	chain 'A' and (resid 57 through 68 )	A	C	57 - 68	56 - 67
13	13	chain 'A' and (resid 69 through 78 )	A	C	69 - 78	68 - 77
14	14	chain 'A' and (resid 79 through 90 )	A	C	79 - 90	78 - 89
15	15	chain 'A' and (resid 91 through 103 )	A	C	91 - 103	90 - 102
16	16	chain 'A' and (resid 104 through 110 )	A	C	104 - 110	103 - 109
17	17	chain 'A' and (resid 111 through 120 )	A	C	111 - 120	110 - 119
18	18	chain 'B' and (resid 2 through 34 )	B	E	2 - 34	1 - 33
19	19	chain 'B' and (resid 35 through 56 )	B	E	35 - 56	34 - 55
20	20	chain 'B' and (resid 57 through 68 )	B	E	57 - 68	56 - 67
21	21	chain 'B' and (resid 69 through 78 )	B	E	69 - 78	68 - 77
22	22	chain 'B' and (resid 79 through 96 )	B	E	79 - 96	78 - 95
23	23	chain 'B' and (resid 97 through 120 )	B	E	97 - 120	96 - 119
24	24	chain 'C' and (resid 2 through 18 )	C	G	2 - 18	1 - 17
25	25	chain 'C' and (resid 19 through 50 )	C	G	19 - 50	18 - 49
26	26	chain 'C' and (resid 51 through 68 )	C	G	51 - 68	50 - 67
27	27	chain 'C' and (resid 69 through 78 )	C	G	69 - 78	68 - 77
28	28	chain 'C' and (resid 79 through 103 )	C	G	79 - 103	78 - 102
29	29	chain 'C' and (resid 104 through 120 )	C	G	104 - 120	103 - 119
30	30	chain 'D' and (resid 2 through 68 )	D	I	2 - 68	1 - 68
31	31	chain 'D' and (resid 69 through 96 )	D	I	69 - 96	69 - 96
32	32	chain 'D' and (resid 97 through 120 )	D	I	97 - 120	97 - 120

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