PDB-9egb: AclA from Tenacibaculum discolor in complex with substrate

ID or keywords:

Entry

Database: PDB / ID: 9egb

Title

AclA from Tenacibaculum discolor in complex with substrate

Components

THIF-type NAD/FAD binding fold domain-containing protein

Keywords

TRANSFERASE / N-acyl-cyclolysine / biosynthesis / signaling

Function / homology

Function and homology information

tRNA threonylcarbamoyladenosine dehydratase / cyclic threonylcarbamoyladenosine biosynthetic process / ubiquitin-like modifier activating enzyme activity
Similarity search - Function

Biological species

Tenacibaculum discolor (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3 Å

Authors

Shirkey, J.D. / Jeffrey, P.D. / Linares-Otoya, L. / Khatri Chhetri, B. / Donia, M.S. / Hughson, F.M.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Discovery and characterization of a widespread chemical signaling pathway in environmental and host-associated Bacteroidetes
Authors: Linares-Otoya, L. / Shirkey, J.D. / Khatri Chhetri, B. / Mira, A. / Biswas, A. / Neff, S.L. / Linares-Otoya, M.V. / Chen, Y. / Campos-Florian, J.V. / Ganoza-Yupanqui, M.L. / Jeffrey, P.D. / ...

History

Deposition	Nov 21, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 13, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9egb.cif.gz	857.4 KB	Display	PDBx/mmCIF format
PDB format	pdb9egb.ent.gz		Display	PDB format
PDBx/mmJSON format	9egb.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9egb_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	9egb_full_validation.pdf.gz	1.6 MB	Display
Data in XML	9egb_validation.xml.gz	71.3 KB	Display
Data in CIF	9egb_validation.cif.gz	86.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/eg/9egb ftp://data.pdbj.org/pub/pdb/validation_reports/eg/9egb	HTTPS FTP

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Related structure data

Related structure data	9egcC 9egdC 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	#203 - Nov 2016 Aminopeptidase 1 and Autophagy similarity (3) #60 - Dec 2004 Ubiquitin similarity (3)

Deposited unit

A: THIF-type NAD/FAD binding fold domain-containing protein

B: THIF-type NAD/FAD binding fold domain-containing protein

C: THIF-type NAD/FAD binding fold domain-containing protein

D: THIF-type NAD/FAD binding fold domain-containing protein

E: THIF-type NAD/FAD binding fold domain-containing protein

F: THIF-type NAD/FAD binding fold domain-containing protein

G: THIF-type NAD/FAD binding fold domain-containing protein

hetero molecules

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

1

A: THIF-type NAD/FAD binding fold domain-containing protein

B: THIF-type NAD/FAD binding fold domain-containing protein

hetero molecules

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

2

C: THIF-type NAD/FAD binding fold domain-containing protein

D: THIF-type NAD/FAD binding fold domain-containing protein

hetero molecules

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

3

E: THIF-type NAD/FAD binding fold domain-containing protein

F: THIF-type NAD/FAD binding fold domain-containing protein

hetero molecules

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

4

G: THIF-type NAD/FAD binding fold domain-containing protein

hetero molecules

G: THIF-type NAD/FAD binding fold domain-containing protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	205.002, 84.395, 164.975
Angle α, β, γ (deg.)	90.000, 105.325, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	LYS	LYS	GLU	GLU	(chain 'A' and (resid 2 through 250 or resid 302))	A	A	2 - 249	17 - 264
1	2	A1BIH	A1BIH	A1BIH	A1BIH	(chain 'A' and (resid 2 through 250 or resid 301))	A	H	301
2	1	LYS	LYS	GLU	GLU	(chain 'B' and (resid 2 through 249 or (resid 250...	B	B	2 - 249	17 - 264
2	2	A1BIH	A1BIH	A1BIH	A1BIH	(chain 'B' and (resid 2 through 249 or (resid 250...	B	J	301
3	1	LYS	LYS	GLU	GLU	(chain 'C' and (resid 2 through 249 or (resid 250...	C	C	2 - 249	17 - 264
3	2	A1BIH	A1BIH	A1BIH	A1BIH	(chain 'C' and (resid 2 through 249 or (resid 250...	C	L	301
4	1	LYS	LYS	GLU	GLU	(chain 'D' and (resid 2 through 250 or resid 301))	D	D	2 - 249	17 - 264
4	2	A1BIH	A1BIH	A1BIH	A1BIH	(chain 'D' and (resid 2 through 250 or resid 301))	D	M	301
5	1	LYS	LYS	GLU	GLU	(chain 'E' and (resid 2 through 249 or (resid 250...	E	E	2 - 249	17 - 264
5	2	A1BIH	A1BIH	A1BIH	A1BIH	(chain 'E' and (resid 2 through 249 or (resid 250...	E	N	301
6	1	LYS	LYS	GLU	GLU	(chain 'F' and (resid 2 through 249 or (resid 250...	F	F	2 - 249	17 - 264
6	2	A1BIH	A1BIH	A1BIH	A1BIH	(chain 'F' and (resid 2 through 249 or (resid 250...	F	Q	301
7	1	LYS	LYS	GLU	GLU	(chain 'G' and (resid 2 through 249 or (resid 250...	G	G	2 - 249	17 - 264
7	2	A1BIH	A1BIH	A1BIH	A1BIH	(chain 'G' and (resid 2 through 249 or (resid 250...	G	R	301

#1: Protein	THIF-type NAD/FAD binding fold domain-containing protein Mass: 30187.482 Da / Num. of mol.: 7 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Tenacibaculum discolor (bacteria) / Gene: CSC81_02270 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2G1BYE5
#2: Chemical	ChemComp-A1BIH / N~2~-octanoyl-L-lysine Mass: 272.384 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₁₄H₂₈N₂O₃ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
Has ligand of interest	Y
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.26 Å³/Da / Density % sol: 62.23 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: DL-Malic Acid, PEG-3350, MgCl2

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.97934 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 25, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97934 Å / Relative weight: 1
Reflection	Resolution: 3→29.82 Å / Num. obs: 54050 / % possible obs: 98.9 % / Redundancy: 7.1 % / CC_1/2: 0.99 / R_merge(I) obs: 0.267 / R_pim(I) all: 0.107 / R_rim(I) all: 0.289 / Χ²: 1.01 / Net I/σ(I): 8.8
Reflection shell	Resolution: 3→3.09 Å / Redundancy: 7.5 % / R_merge(I) obs: 1.771 / Mean I/σ(I) obs: 1.4 / Num. unique obs: 4404 / CC_1/2: 0.564 / R_pim(I) all: 0.406 / R_rim(I) all: 1.902 / Χ²: 0.93

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Processing

Software

Name	Version	Classification
PHENIX	1.17_3644	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3→29.82 Å / SU ML: 0.3494 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.9716
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2175	2777	5.14 %
R_work	0.1765	51253	-
obs	0.1787	54030	98.7 %

Solvent computation

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

Displacement parameters

B_iso mean: 72.06 Å²

Refinement step

Cycle: LAST / Resolution: 3→29.82 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14003	0	175	0	14178

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0076	14473
X-RAY DIFFRACTION	f_angle_d	1.1275	19508
X-RAY DIFFRACTION	f_chiral_restr	0.0642	2119
X-RAY DIFFRACTION	f_plane_restr	0.0067	2495
X-RAY DIFFRACTION	f_dihedral_angle_d	22.5261	5454

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 (%)
3-3.05	0.3034	151	0.2693	2513	X-RAY DIFFRACTION	98.3
3.05-3.11	0.3074	139	0.2606	2550	X-RAY DIFFRACTION	98.28
3.11-3.17	0.297	135	0.2665	2526	X-RAY DIFFRACTION	98.34
3.17-3.23	0.3083	134	0.2514	2554	X-RAY DIFFRACTION	98.46
3.23-3.3	0.3045	129	0.2356	2546	X-RAY DIFFRACTION	98.45
3.3-3.38	0.2782	137	0.223	2532	X-RAY DIFFRACTION	98.52
3.38-3.46	0.3276	131	0.2285	2573	X-RAY DIFFRACTION	98.58
3.46-3.56	0.2847	141	0.2197	2534	X-RAY DIFFRACTION	98.64
3.56-3.66	0.228	132	0.2	2554	X-RAY DIFFRACTION	98.53
3.66-3.78	0.2274	114	0.1883	2567	X-RAY DIFFRACTION	98.53
3.78-3.91	0.2527	140	0.1833	2522	X-RAY DIFFRACTION	98.56
3.91-4.07	0.2147	141	0.1749	2568	X-RAY DIFFRACTION	98.8
4.07-4.25	0.2024	157	0.1512	2557	X-RAY DIFFRACTION	98.8
4.25-4.48	0.1889	153	0.1392	2545	X-RAY DIFFRACTION	98.97
4.48-4.76	0.1738	134	0.1323	2563	X-RAY DIFFRACTION	98.97
4.76-5.12	0.1801	130	0.148	2593	X-RAY DIFFRACTION	99.09
5.12-5.64	0.2087	147	0.1588	2596	X-RAY DIFFRACTION	99.24
5.64-6.44	0.2109	145	0.164	2591	X-RAY DIFFRACTION	99.2
6.44-8.09	0.1793	141	0.1574	2611	X-RAY DIFFRACTION	99.24
8.09-29.82	0.1489	146	0.1424	2658	X-RAY DIFFRACTION	98.46

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	9.15366115509	4.69933118123	-4.32345955427	3.42896847888	-4.61229270237	9.22915426939	0.127669503678	-0.123224400181	1.52915984902	2.00734201924	-0.520247945675	1.26332036863	-0.99140069258	-1.48436132407	0.364341993436	0.817534224521	0.11121185902	0.0460289331032	0.669310447064	-0.238888197611	0.912079878864	-59.5905898634	18.1818251693	63.4156757644
2	1.90451266616	0.701602037487	0.893719652917	4.06941497173	0.670284243386	3.13138331669	-0.316898415139	-0.239406342767	0.644064645574	0.501310224924	-0.220563318995	-0.31771476913	-0.733340672067	-0.0749615119551	0.426720034579	0.778141497956	0.0484908391944	-0.259968663455	0.320791295074	-0.0970803721973	0.646056064931	-39.6216314669	26.5757866818	61.4222053576
3	6.38952577011	-0.715679444968	-0.0120809776652	8.05175464644	5.3492231616	6.66117175538	0.214005450793	-0.787821319616	0.445513844046	0.810180386694	-0.128718239699	-1.32421135871	-0.441581937127	0.481640414073	-0.404952070186	1.00843359308	-0.076232444302	-0.448030385348	0.419366147572	-0.053420911507	0.757594300828	-28.4786338798	18.7389008635	70.4452434684
4	3.07249353593	-0.507924459891	0.374906529496	3.29020560323	-0.494724637885	5.07645273686	0.230203612424	0.0391796888975	-0.0581869814812	0.391605848033	-0.237816453465	-0.513343569948	0.349862681872	0.614363702227	0.0240883094449	0.579339774583	-0.00802895208263	-0.209815443127	0.310699665102	-0.0401332631899	0.494255180365	-31.5829854293	7.44367662496	56.9114853059
5	8.82108159014	-6.18034624326	-5.43167337748	5.87896259187	6.40043705366	8.44820936426	-0.186152647324	0.61737719618	1.56994267071	-1.87362460813	-0.214658984303	-1.31137765025	-2.10240060399	1.34802786938	0.407812451565	0.835334834935	-0.237271168237	-0.0891929392788	0.64332814652	0.116481628949	0.7025632815	-30.4190432267	20.0112316458	40.1180672049
6	2.32344742401	-0.404624311044	1.87347347821	2.88884221453	0.57076854872	2.81964399075	-0.445634931796	0.425753946939	0.788910283514	-0.790393215586	-0.168814607764	0.737465248514	-0.941907811195	-0.274045706215	0.477829478394	0.834328968617	0.0880334526603	-0.34075375761	0.415397395802	0.0166591167293	0.75119074047	-52.0840927461	24.1140083804	40.2271784348
7	5.69149764135	4.8631862758	1.39594803074	6.96896360655	-2.69596014468	7.43909193651	-0.123362535726	0.366955760503	1.2383369565	0.319153338193	-0.0785071348419	1.3244576182	-0.940724519808	-1.11974794495	0.318343010086	0.788103795858	0.275660562689	-0.523550046238	0.684710503412	-0.0615603160335	1.09944537646	-63.8136680561	12.5919683313	35.7486665327
8	3.79151473656	0.973894824827	2.15266378678	2.9437413246	0.423606660167	6.52999009889	-0.0485340310136	0.269089587787	0.141194895832	-0.325368183294	-0.141359635929	0.691560211617	0.0976670858619	-0.890353047824	0.178342265537	0.494651874527	0.10128949398	-0.14781189198	0.439426701006	-0.0750798197209	0.516075334787	-59.3631190716	6.00366023758	40.4535720728
9	6.83457795412	-2.50650973786	0.91279627268	5.68718536196	1.50099177693	7.98812286245	-0.00510056061262	-0.437431272793	-0.190100702129	0.536731371781	-0.431330953349	1.3191141933	0.0936854827625	-0.876404816235	0.410694052323	0.421697799277	-0.117463286841	0.0376998585839	0.4921475244	-0.143682116706	0.595630016883	-60.9945148774	2.45059831993	55.1499921645
10	6.15338070647	3.30574441584	-0.643597108738	4.77526540493	2.56199798064	6.4076012391	0.0127286202833	0.347164823636	-0.201878198387	-0.194718032453	-0.0313212043336	-0.0114500663242	0.215521008554	0.142932025912	0.0757808914569	0.459555242745	0.0877096599175	-0.16303036258	0.267119719424	-0.00794077314239	0.455918276728	-46.3567118294	7.42573977877	43.6559545669
11	9.0196679397	2.6346799517	-1.20353380264	3.02342147785	-1.68470130553	3.78415008314	-0.335345224773	-0.480610475158	0.81912264812	0.374055052651	0.293340086332	0.241348905339	-0.647817144767	-0.192814681313	0.0174125351108	0.432482662184	0.246079169367	0.0400349451232	0.60044544542	-0.159541607942	0.623876585787	-9.4927190542	54.9971385423	25.5082142671
12	3.25635954368	-0.0319005282367	-1.15065233465	2.79999288259	-0.115058936252	1.81234796663	-0.110967118666	-0.408076085808	0.34648876697	-0.0339145079024	0.0593117194026	0.618446732201	-0.211389567811	-0.916959643684	0.0163030221147	0.376790467047	0.218415261561	0.0286437638705	1.04761157139	-0.0940873598965	0.597960452218	-21.1845521588	48.5215164453	24.9359018229
13	3.5143732056	-4.02515815064	2.97955835304	5.44227540373	-1.38667869736	7.46162789184	0.131731228342	0.327993160365	-0.357521097858	-0.571465491519	0.158889663494	1.41476625269	0.332707991632	-1.44155104387	-0.400986450929	0.315602784072	0.167502272969	-0.107309928527	1.3367008944	0.099469508868	0.677774415591	-20.7525115383	45.5234837073	8.40703810023
14	3.12299790719	-0.80685294684	-0.0385048916461	5.75061967687	0.0989664670474	3.37583503859	0.00384171203293	0.210695725278	-0.0664447832019	-0.337027438408	0.00970164993577	0.0137793453583	0.338704756489	-0.433666674112	-0.0034154292102	0.244889673836	0.0317159424211	0.049880517681	0.636332130812	-0.0329481849041	0.338802668004	-7.0588241493	37.4812641039	12.3687306807
15	2.33632706744	-0.575714954544	0.257034901655	4.98035423133	1.6106660076	4.54140202895	-0.193917891664	-1.13974929639	0.00190404809514	0.688192367786	0.0848121693437	0.168969518117	0.0784543681506	-0.269250713657	0.116822430467	0.392878080943	0.154377117576	0.0610449509816	0.978411967624	-0.000137603095162	0.361301449941	-6.07238720866	37.4652581252	37.7228796526
16	7.01849246942	-1.82391458006	3.10497603412	3.59892418489	-0.857038335084	4.73745911239	-0.184400941265	-1.46801246336	0.251361654275	1.08780860805	0.1062724634	-0.64984009683	-0.0335005386915	0.427071569692	0.00582292653036	0.773690484054	0.127971402039	-0.143448133876	1.22140665984	0.00625274529636	0.475457996653	4.0241513107	38.4553573295	46.6788573382
17	8.36782238334	-0.817243756392	2.86370191637	0.564760806608	0.40696699499	2.30868699075	0.0967241880556	-0.578000840055	-0.0201295811961	0.315933796919	0.0711250063051	-0.515697187621	0.193364848376	0.9185454722	-0.0767117263646	0.424650931033	0.133275841628	-0.0612559297961	0.940364446815	-0.0768473234707	0.586420974498	15.398323974	39.360772081	34.9324101838
18	9.58264558601	-6.08961873951	-3.63451284187	9.27433239256	2.7656956403	7.23031289752	-0.00793106090999	-0.108567834883	0.895395293227	-0.0384507270426	0.0302476342001	-1.03656854032	-0.844795479959	0.306230969195	-0.00559506933391	0.294106245129	-0.000176077120518	-0.0573233666832	0.6859855604	-0.0367600655332	0.728319073401	15.2356757762	51.0596230067	25.2717883047
19	7.49325127558	2.6025253756	-0.890793923444	1.96932739943	0.143076968818	1.36256479374	-0.0413541187325	-0.0217004785795	-0.510467312847	-0.0296378081901	-0.0908217842008	-0.693093471162	0.501125055619	0.244946039256	0.112208420237	0.286009533206	0.159235573119	-0.0372590544559	0.673576739428	-0.0323640680269	0.471067661143	5.08602540946	35.0024774674	27.6416338574
20	1.17107449963	-0.980883393631	1.44191945046	8.80234743805	1.92465983306	3.00221528354	0.240488117849	2.48086096471	0.301558028093	-1.50129648791	0.0112555671971	-0.773697350292	0.0458636269792	0.423050734353	-0.220144140438	0.762269919587	0.354662823851	0.0940570594872	1.90007873288	0.0937703526792	0.693380302859	-50.3612757371	72.4546055689	5.8368873984
21	2.40240378935	0.0830715166833	0.193415484568	1.07365735159	0.272749552369	1.07200382979	0.33071643887	1.05424520743	-0.518410302501	-0.313242209599	-0.121531919827	-0.745189061356	0.144612080816	0.554420926197	0.287429812935	0.150573084693	0.350959167344	0.0987240628511	1.32312160095	-0.173678519826	0.733943748364	-42.845539831	63.1728577841	18.4049834065
22	3.16772732672	-0.598488353639	-1.13165535344	3.09707886904	0.602822849371	1.70011169533	0.0996771962185	1.087304826	-0.63569279434	-0.0711412960347	-0.0734763825894	-0.515932389396	0.441602533664	0.331679090285	0.0573203797582	0.353492387105	0.2115827508	-0.0237691478978	1.02053951909	-0.209652387264	0.800898098515	-40.0058055222	54.9351352965	21.9872346755
23	9.4536002009	1.0760443656	-4.61512972041	7.98758448608	1.88662259414	5.9323245909	0.025533556865	-0.922250118658	-0.0399694980829	0.764944388439	-0.447313893162	0.043791641598	0.575320980812	0.21863805625	0.364641959811	0.303513002864	0.28745788292	-0.0720818923616	0.893456928298	-0.0606253013839	0.539427160111	-38.5044396064	62.6941457926	37.1775250725
24	6.93572349022	0.836113323683	-0.361049552361	3.78303269907	1.10958912124	4.27596354325	0.121641124464	0.0650035423746	0.04096870273	0.433451382659	-0.184965808482	-0.482793132902	0.19551027313	0.280442335463	0.0979732906258	0.256610116986	0.0876021230049	-0.0772635090608	0.402472812572	-0.0464477779903	0.504553100845	-49.7283120946	66.464086943	38.890832035
25	6.27388836149	-4.06542822905	0.918547267266	7.41389137783	2.69792755465	5.99115718866	0.00588486733778	-0.1233098804	-1.12622888792	0.734892462898	-0.0460356303483	1.35421756049	0.989960484448	-0.172629412712	-0.0186111187079	0.367116055328	-0.0453329716547	0.0616908735209	0.487319363175	-0.10618735332	0.591717806399	-60.9808407132	56.6647692184	40.424481336
26	2.23021485707	0.253701375952	1.56854578858	1.18626486862	0.7980584812	2.53629061998	0.0452480969379	0.896923205659	0.420931641993	-0.281498247514	-0.38105183014	0.0920011893469	-0.31693743948	-0.176310114022	0.273551268382	0.282835288206	0.12418757704	-0.0321450586467	0.778907063704	-0.0178108343934	0.589364344906	-52.9840391487	70.5349857666	26.3399496319
27	5.4889785201	-0.964750824992	-6.33478297507	1.42885045914	1.03553304811	7.32503491924	-0.31479466238	0.693068432982	-2.4461487632	0.600875996204	-0.291695856835	-0.0783827976336	1.10930981392	0.467846776199	0.581936584332	0.520867124517	0.146774018202	-0.177733925069	0.706853975007	-0.246458151609	1.34171526185	-60.4338213195	45.737683214	30.1686549147
28	2.26296148156	0.493019769229	0.398353375619	1.77487457701	0.31336020609	0.114836257553	0.457202513331	1.90316781008	-0.92237018327	-0.671039729818	-0.167131469001	0.345154391538	0.391983560153	-0.306077238451	-0.0315620881194	0.624948146779	0.211899142453	-0.221061020319	1.56196602296	-0.695521307276	0.917451524797	-64.1468667379	51.5926388564	9.17281452843
29	8.03764299364	-0.964781903424	6.29533446909	2.23210134981	0.126122042366	5.29067161376	-0.0643911905589	1.62801248333	0.320021484112	-0.870720626558	0.479999459573	0.568251421012	0.191210742089	0.600473314238	-0.305872532856	0.68719814847	0.389665266183	-0.571115042146	2.00606256504	-0.515224909899	1.13576252287	-77.407689756	61.5656932123	4.71716258086
30	2.201254539	-1.45014519105	1.33355851612	3.85720897319	-0.724577630666	1.49735586893	0.284725863215	0.94439176397	0.120777876281	-0.581542332804	-0.328671136379	0.35679215963	0.0267570510143	-0.0125697398067	0.023885764571	0.400888882937	0.186819324259	-0.0693431415392	1.21924974392	-0.0963317329057	0.632106606973	-68.789484534	71.6809765662	13.6082170837
31	3.20075281317	-3.53019564973	2.22996453556	4.28682260196	-2.67256990586	1.69110428316	-0.10182646505	-0.0634925234625	0.25173379562	0.184698844713	0.177095298792	0.846063728588	0.234520638966	-0.502204246048	-0.104504528047	0.148878490495	0.208704381966	-0.0677564797386	1.29340765489	-0.265532010596	0.707875115971	-71.9598622096	66.076107578	23.8318201783
32	4.96806887696	-2.64431529183	-0.105359262613	4.79754177297	4.17266060661	4.98928092377	0.175721691471	-0.689933741326	-0.907399734716	0.252854546614	0.0335919621988	0.694569195118	0.510773174419	-0.38108358149	-0.12419824521	0.604390976138	-0.104020215448	-0.0907342373902	0.339517054676	0.153667708608	0.506290624301	-37.9971998321	52.6036591794	84.5490810819
33	2.05708697785	-0.612644244686	0.495383425973	2.18071599957	0.650434122898	1.70825855761	0.224360647837	0.199935427813	-0.571681548657	-0.650577171941	0.0952037296924	0.216051913199	0.419543408362	-0.175348078188	-0.236367093265	0.748297219269	-0.0327503460454	-0.297420792744	0.28489612568	-0.065732523208	0.689027879107	-30.2691411041	45.7184096013	69.5437505646
34	7.02507192873	2.39658674528	1.72827325161	2.08292943064	0.225279482764	1.42389217449	-0.230594990406	0.676019681027	0.130078623242	-0.792213051545	0.205281002485	0.379006881441	-0.0685318728386	-0.0587356271487	0.0255892756485	0.814423289481	-0.0210775847585	-0.253270477138	0.336104035977	-0.020159262095	0.554017920041	-29.7834598902	64.0778447631	61.38123314
35	7.37488920951	-3.33507082606	1.8748764949	2.45843894534	-1.76361102942	7.15947700273	-0.112898533143	1.06098871301	0.743442467078	-0.332718520083	0.232047148359	-0.763791305828	0.329538656417	1.04906767365	-0.0756429421783	0.524662923138	-0.0651433586531	-0.0267340225497	0.486237327012	0.0178204766615	0.470427414918	-12.8672364498	66.2010913421	63.2354521056
36	2.12634656451	-1.27687596778	-1.0594165659	3.64330325118	-2.05307543429	3.11097750962	-0.0554798891736	-0.0816487088249	0.441997217196	0.0202844786639	-0.0352258518413	0.228762101366	-0.287085581317	-0.239908748508	0.0907918116731	0.670716677236	-0.0285098123118	-0.247796313148	0.197357883921	-0.0461822004685	0.493323049407	-29.7465198663	63.9709470228	75.7277477656

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 13 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 14 through 103 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 104 through 135 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 136 through 250 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 1 through 13 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 14 through 116 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 117 through 134 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 135 through 172 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 173 through 213 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 214 through 250 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 2 through 57 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 58 through 116 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 117 through 135 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 136 through 250 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 1 through 74 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 75 through 134 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 135 through 172 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 173 through 213 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 214 through 250 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 1 through 13 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 14 through 57 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 58 through 116 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 117 through 134 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 135 through 186 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 187 through 213 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 214 through 250 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 1 through 13 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 14 through 116 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 117 through 135 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 136 through 232 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 233 through 250 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 2 through 31 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 32 through 116 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 117 through 186 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 187 through 213 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 214 through 250 )

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