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- PDB-9egc: AclA from Tenacibaculum discolor in complex with the C8-N-acyl cy... -

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Open data

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Basic information

Entry

Database: PDB / ID: 9egc

Title

AclA from Tenacibaculum discolor in complex with the C8-N-acyl cyclolysine reaction product (C8-ACL)

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: 2.55 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: Nature / Year: 2025
Title: Discovery of a widespread chemical signalling pathway in the Bacteroidota.
Authors: Linares-Otoya, L. / Shirkey, J.D. / Chhetri, B.K. / 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
Revision 1.1	Aug 20, 2025	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	Sep 3, 2025	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_PubMed / _citation.title ..._citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.3	Oct 22, 2025	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	9egc.cif.gz	863.4 KB	Display	PDBx/mmCIF format
PDB format	pdb9egc.ent.gz		Display	PDB format
PDBx/mmJSON format	9egc.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9egc_validation.pdf.gz	1.7 MB	Display	wwPDB validaton report
Full document	9egc_full_validation.pdf.gz	1.7 MB	Display
Data in XML	9egc_validation.xml.gz	74.9 KB	Display
Data in CIF	9egc_validation.cif.gz	91.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/eg/9egc ftp://data.pdbj.org/pub/pdb/validation_reports/eg/9egc	HTTPS FTP

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Related structure data

Related structure data	9egbC 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)

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Assembly

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)

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
61.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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)

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 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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
60.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	204.374, 84.360, 164.527
Angle α, β, γ (deg.)	90.000, 105.610, 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 301 through 302))	A	A	2 - 249	16 - 263
1	2	A1CA3	A1CA3	MAE	MAE	(chain 'A' and (resid 2 through 250 or resid 301 through 302))	A	H - I	301 - 302
2	1	LYS	LYS	GLU	GLU	(chain 'B' and (resid 2 through 249 or (resid 250...	B	B	2 - 249	16 - 263
2	2	A1CA3	A1CA3	MAE	MAE	(chain 'B' and (resid 2 through 249 or (resid 250...	B	M - N	301 - 302
3	1	LYS	LYS	GLU	GLU	(chain 'C' and (resid 2 through 249 or (resid 250...	C	C	2 - 249	16 - 263
3	2	A1CA3	A1CA3	MAE	MAE	(chain 'C' and (resid 2 through 249 or (resid 250...	C	P - Q	301 - 302
4	1	LYS	LYS	GLU	GLU	(chain 'D' and (resid 2 through 250 or resid 301 through 302))	D	D	2 - 249	16 - 263
4	2	A1CA3	A1CA3	MAE	MAE	(chain 'D' and (resid 2 through 250 or resid 301 through 302))	D	R - S	301 - 302
5	1	LYS	LYS	GLU	GLU	(chain 'E' and (resid 2 through 249 or (resid 250...	E	E	2 - 249	16 - 263
5	2	A1CA3	A1CA3	MAE	MAE	(chain 'E' and (resid 2 through 249 or (resid 250...	E	T - U	301 - 302
6	1	LYS	LYS	GLU	GLU	(chain 'F' and (resid 2 through 249 or (resid 250...	F	F	2 - 249	16 - 263
6	2	A1CA3	A1CA3	MAE	MAE	(chain 'F' and (resid 2 through 249 or (resid 250...	F	W - X	301 - 302
7	1	LYS	LYS	GLU	GLU	(chain 'G' and (resid 2 through 249 or (resid 250...	G	G	2 - 249	16 - 263
7	2	A1CA3	A1CA3	MAE	MAE	(chain 'G' and (resid 2 through 249 or (resid 250...	G	Y - Z	301 - 302

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Components

#1: Protein	THIF-type NAD/FAD binding fold domain-containing protein Mass: 30056.287 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-A1CA3 / N-[(3R)-2-oxoazepan-3-yl]octanamide Mass: 254.368 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₁₄H₂₆N₂O₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MAE / MALEIC ACID Mass: 116.072 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₄H₄O₄
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 113 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	N

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.25 Å³/Da / Density % sol: 62.11 %
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: 2.55→29.46 Å / Num. obs: 88108 / % possible obs: 99.9 % / Redundancy: 5.3 % / CC_1/2: 0.997 / R_merge(I) obs: 0.132 / R_pim(I) all: 0.061 / R_rim(I) all: 0.146 / Χ²: 0.97 / Net I/σ(I): 10.6
Reflection shell	Resolution: 2.55→2.6 Å / Redundancy: 5.2 % / R_merge(I) obs: 1.61 / Num. unique obs: 4482 / CC_1/2: 0.504 / R_pim(I) all: 0.766 / R_rim(I) all: 1.789 / Χ²: 0.84

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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: 2.55→29.46 Å / SU ML: 0.3703 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 25.0792
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2221	4538	5.15 %
R_work	0.1793	83517	-
obs	0.1815	88055	99.87 %

Solvent computation

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

Displacement parameters

B_iso mean: 74.56 Å²

Refinement step

Cycle: LAST / Resolution: 2.55→29.46 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13987	0	217	113	14317

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	14500
X-RAY DIFFRACTION	f_angle_d	1.0194	19546
X-RAY DIFFRACTION	f_chiral_restr	0.0745	2117
X-RAY DIFFRACTION	f_plane_restr	0.0062	2521
X-RAY DIFFRACTION	f_dihedral_angle_d	20.517	5478

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 (%)
2.55-2.58	0.4102	163	0.3393	2756	X-RAY DIFFRACTION	99.73
2.58-2.61	0.3263	165	0.32	2723	X-RAY DIFFRACTION	99.79
2.61-2.64	0.3264	144	0.2961	2808	X-RAY DIFFRACTION	99.93
2.64-2.67	0.3462	145	0.2878	2777	X-RAY DIFFRACTION	99.93
2.67-2.71	0.3087	148	0.2866	2769	X-RAY DIFFRACTION	99.83
2.71-2.75	0.3376	133	0.2881	2756	X-RAY DIFFRACTION	99.83
2.75-2.79	0.3082	155	0.2774	2778	X-RAY DIFFRACTION	99.9
2.79-2.83	0.2937	149	0.2682	2738	X-RAY DIFFRACTION	99.97
2.83-2.87	0.337	130	0.2503	2792	X-RAY DIFFRACTION	99.97
2.87-2.92	0.2868	143	0.2425	2797	X-RAY DIFFRACTION	99.83
2.92-2.97	0.2652	157	0.2383	2759	X-RAY DIFFRACTION	99.83
2.97-3.02	0.268	170	0.2261	2763	X-RAY DIFFRACTION	99.97
3.02-3.08	0.2532	167	0.2118	2766	X-RAY DIFFRACTION	99.93
3.08-3.14	0.2447	150	0.2118	2767	X-RAY DIFFRACTION	99.93
3.14-3.21	0.2374	140	0.2057	2761	X-RAY DIFFRACTION	99.97
3.21-3.29	0.2595	158	0.1906	2780	X-RAY DIFFRACTION	99.86
3.29-3.37	0.2434	163	0.1891	2788	X-RAY DIFFRACTION	99.93
3.37-3.46	0.2466	183	0.1861	2738	X-RAY DIFFRACTION	99.86
3.46-3.56	0.2553	150	0.1893	2776	X-RAY DIFFRACTION	99.97
3.56-3.68	0.2001	147	0.1709	2807	X-RAY DIFFRACTION	99.93
3.68-3.81	0.2362	145	0.1646	2793	X-RAY DIFFRACTION	99.93
3.81-3.96	0.2172	143	0.1632	2780	X-RAY DIFFRACTION	100
3.96-4.14	0.1943	152	0.1482	2791	X-RAY DIFFRACTION	99.8
4.14-4.36	0.181	156	0.1323	2757	X-RAY DIFFRACTION	99.69
4.36-4.63	0.1634	160	0.1283	2800	X-RAY DIFFRACTION	99.9
4.63-4.98	0.1898	140	0.1337	2826	X-RAY DIFFRACTION	99.97
4.98-5.48	0.1748	164	0.155	2795	X-RAY DIFFRACTION	99.8
5.48-6.27	0.223	118	0.1635	2836	X-RAY DIFFRACTION	99.83
6.27-7.87	0.202	125	0.1635	2873	X-RAY DIFFRACTION	99.93
7.87-29.46	0.1682	175	0.1463	2867	X-RAY DIFFRACTION	99.41

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	8.01931286232	3.43066218523	-1.23297144723	5.28142170467	0.154538058242	4.64900476488	-0.111157935509	-0.295134925809	0.761591685493	0.496199235049	-0.225345910505	0.161680936875	-0.426975423353	-0.492448085811	0.31356692425	0.720237725485	0.0743060942756	-0.19552680761	0.378961177154	-0.171861644205	0.630422835117	-47.3224218278	21.4482513925	63.9252859906
2	2.76394488746	1.37361696695	1.67790674574	2.57448282943	1.04286753306	3.12495677095	-0.477353615087	-0.134177069884	0.892951954099	0.606072428953	-0.128367654781	-0.4725295194	-0.6953040651	0.0359249531035	0.588160018809	0.874336941971	-0.0278412200804	-0.370828682136	0.394491537724	-0.0358008144739	0.891291491572	-36.0695791761	28.1963478888	61.7346962697
3	2.99050542985	0.219394579865	3.14363222285	3.24249761287	1.92568777819	8.48298877288	-0.03884241277	-0.0707200827384	0.185792102959	0.908523001973	-0.108769420938	-1.13268708498	0.0451468612045	0.70932407243	0.060926764156	0.7794948737	-0.0347983082473	-0.375026397621	0.406031865988	0.00741658116998	0.870292775265	-27.6265341728	11.9140384511	64.7736954158
4	3.07721443109	-1.17806864677	0.185034293714	5.4138723458	-0.777258742147	5.63478659215	0.182535413761	0.342854575989	0.170656237928	-0.296287864894	0.0407437719775	-0.79920999575	0.668220110331	0.824138482284	-0.00397508697699	0.544184044098	0.0823664478827	-0.164370107073	0.580732731007	0.0156964777179	0.725847129848	-26.5211991077	5.09942710633	48.6290541765
5	5.14821917501	-1.72047476211	0.244084280765	3.53466060651	-1.80649363417	2.61250331666	0.347211580324	-0.131035704776	-0.169037828575	0.196807785395	-0.1564026784	0.176395600782	0.67135324915	-0.0224099649381	-0.127011905117	0.690648168547	-0.056968034795	-0.201900571718	0.293504122473	-0.0647679946805	0.446849735851	-41.8255077716	8.37979404746	60.4938361507
6	7.45764146742	-5.97986627459	-5.1824548359	5.72962958405	5.22488971419	4.88755146403	-0.468034679299	0.14788319029	1.14090826292	-1.63572684679	0.2499260732	-0.882981342288	-1.10576541733	1.26936090555	0.180837417184	0.700632836928	-0.191152491282	-0.110942878184	0.674136769824	0.18248432352	0.729155250312	-30.8374593441	19.8697064568	39.8383828818
7	6.7323594866	-3.20895219878	0.23253510336	7.12487934844	1.97887768007	3.6001707787	-0.43982915792	0.98829271339	0.764486061572	-0.723632520139	-0.205272287903	0.400943537659	-0.740846547641	-0.14982276858	0.501450561366	0.784536231719	-0.0528509140068	-0.300548341601	0.456398380224	0.118415619002	0.614543788196	-47.9416253943	21.5446166717	38.8465338665
8	2.38388719027	-1.34739020828	-1.71011012572	5.43319096257	-0.0871973905341	3.37323140813	-0.808293006963	-0.143874675329	1.04401862294	0.252436450141	-0.0598317779996	1.12147944199	-1.03866795913	-0.914697625393	0.665287341784	0.719985112929	0.165590614453	-0.289824679249	0.549117870205	-0.171272118358	1.03877677276	-56.8284553479	27.8811476431	53.3366724145
9	3.0256712219	-0.515658679871	2.76319883022	2.56511956832	0.464306291102	4.94116331609	-0.394336599198	0.551184057147	1.00409125094	-1.16653085293	-0.211184216171	0.934848174563	-0.81981429508	-0.292125920235	0.651122924787	0.991254000451	0.0614467324246	-0.423183769823	0.626019114278	0.0159323754829	0.909549998636	-55.3830989821	25.2273070331	36.0896952981
10	7.08324076163	2.99318345577	-3.5023299279	7.93713893306	2.65250921773	8.37240244756	-0.260582879637	0.97127771755	0.802799978024	-0.286770860939	-0.452140810301	1.47084544973	-0.506653504656	-1.31012186244	0.639873400162	0.788276642098	0.041784042484	-0.4427934886	0.678307690126	-0.0353906624778	0.9388349521	-64.4571310311	12.9120325303	35.6820955231
11	4.32816239583	1.12497683983	0.529639873705	3.81102309648	-0.66232940234	6.26311703372	0.102083044598	0.300378177041	0.0623665715503	-0.533267749313	-0.100823539314	0.420441716614	0.34801181977	-0.806182867693	-0.0959116188249	0.540076669137	0.0387977980702	-0.189001668642	0.397108680766	-0.0222669519095	0.541982982706	-54.6173290794	9.06165068419	42.370759171
12	1.90439775359	1.04520080188	-1.14857575535	4.8623554635	0.0295294665456	5.99082617847	-0.553245466666	0.160233261462	-0.0830469953366	-0.212733843894	0.0926736724767	0.914660646807	0.739589885406	-0.689548781282	0.275612980772	0.571827236631	0.00365654808436	-0.222386917722	0.700610154386	-0.122086544906	0.742668691099	-65.8550530701	2.58281698978	38.3941397874
13	4.68242785252	-1.12838066934	1.92164268672	2.04590366698	-1.64039088759	6.08351135305	0.410408045438	0.0450345181737	-0.272232172204	0.0816307825389	-0.742115145989	1.38170979344	0.317573709536	-0.597809044367	0.383186847414	0.469954382793	-0.074100602499	-0.0448797957766	0.444825157604	-0.170288414032	0.678356955351	-59.9065416854	-1.46341634544	49.4984938523
14	7.35013143409	-2.0154872335	0.658379646938	7.11754685407	3.46685613231	8.57164142446	-0.261867106449	-0.823762829489	0.0586626509771	1.51820548791	-0.184540704316	1.1388109618	0.76060983509	-1.17371229142	0.506297672072	0.571146675543	-0.170370133276	0.0728957484696	0.564378335641	-0.0903888807104	0.596362755135	-61.9709039127	4.36084940732	58.4242466859
15	3.95066856757	2.66743578734	-0.94304088585	3.06999490607	0.77198059477	4.90223328315	-0.208229705524	0.269251864561	0.0425726510675	-0.269672396057	-0.261181015625	0.180890763185	-0.677868422051	-0.115719741624	0.489153497397	0.491110682498	-0.00453519403704	-0.143540202844	0.380111046506	0.00375599936542	0.503563054998	-46.0799840135	12.4576167117	44.5168046559
16	8.87400320795	4.03585914456	-1.25105440412	3.71318133553	2.50285586846	5.13337091592	-0.0191180451776	0.570325057	-0.240544376059	-0.0743228657153	0.162897257691	-0.438863214912	0.478298632664	-0.134218612909	0.0937290786488	0.602077817677	0.108859095105	-0.134882249004	0.341482937855	-0.0522624665622	0.53980090653	-47.6708653899	2.58607078177	42.5026549883
17	4.80399565408	2.49842580393	0.597524698757	3.96531758197	-1.03154754192	3.83470166109	0.0250914802023	-0.505933971443	0.80631245672	0.293228608975	-0.0410830009643	0.0370255770842	-0.888985799293	-0.416809615722	0.226115929596	0.637637205956	0.182973740314	-0.0682567130279	0.625744126799	-0.199784355248	0.898536832529	-5.06572161585	59.6678712272	25.4220897189
18	5.06801241346	0.303891140608	-0.317480217655	2.28665848598	-0.504108929642	2.62927434439	-0.0294872368975	-0.660455337333	0.176871327412	0.269701109595	0.0844631975654	0.477571295805	-0.190039089653	-0.951318730659	-0.0106794673107	0.390712939863	0.191352477111	0.0688346832019	0.938458181499	-0.0824476338765	0.611818459527	-17.7680141317	45.8763816579	29.1217950564
19	5.27816900247	-0.305585286848	-0.241521878796	2.77325861333	-0.273067030748	2.84547627745	-0.0984521605289	-0.0773614840265	0.857710968418	-0.0203697773888	-0.047070309967	0.318666427053	-0.159895355292	-1.0268969525	0.0975284801507	0.533973406575	0.274797918277	-0.0592440453446	0.984690661917	-0.0277854841	0.793679040451	-22.9667648115	53.441570444	18.0614099971
20	4.64431268526	-2.82605960732	0.433172491421	4.65066051138	-0.959826303957	2.59305784973	0.0543600783991	0.751475250637	-0.0856191840248	-0.419810778146	-0.111701648553	0.455113313322	0.0215443012374	-0.922584142949	0.0347361501156	0.364939163022	0.035243010316	-0.0433700368232	0.889852947706	-0.0495010899037	0.493127256677	-13.0386941816	40.2579082072	8.13788037827
21	2.50768097911	-0.975433188478	-0.136121018469	8.01183298181	0.000919514565399	4.28532680213	-0.0101040403706	0.00400317618896	-0.215100239659	0.117222285113	-0.0548056817289	0.334281306733	0.530728067974	-0.35296204856	0.030590353498	0.231867839351	0.0100617182286	-0.0180258824557	0.619274949028	-0.0565204783207	0.338603407842	-6.86449445895	33.4027095313	17.21951153
22	2.6884788221	2.76150589005	-0.79276958234	3.58983986307	1.62820603749	8.42996415691	-0.265242139495	0.362672990132	0.352466249382	-0.584801070306	0.0928009417857	-0.578459920912	0.109445651947	-0.136473655442	0.235410328133	0.268891585875	0.110706068987	0.091916574033	0.628379116578	0.0305802893903	0.556604227507	-0.766280944653	45.2283887515	11.8540580339
23	8.49963178515	-6.2453587806	-1.83200291931	8.0543433913	6.82880431921	9.5824775169	-0.546474721062	-1.65695918896	-1.37771701005	0.775724759832	0.305693717381	1.54969140297	0.878757909836	-0.723617881862	0.364646942655	0.531362404932	-0.0668966068297	0.101308042686	0.770368947574	0.199484836213	0.765335378253	-13.6596787246	26.1158432146	28.8225237257
24	3.55761734275	-0.374676492189	0.480229289467	4.47345705608	-0.145817525579	2.59108681144	-0.295100439262	-1.47417293096	0.209546522506	1.03883544438	0.246142811726	-0.199886156867	0.0343484812356	-0.121705998864	0.0545773225099	0.600746261866	0.125092008224	-0.00443966150124	1.11753963693	-0.0491050977477	0.412235070965	-2.89933314768	39.2124576583	43.0967167815
25	8.32312536031	-2.90675290039	2.53521590448	3.21635328165	-4.57898571334	7.1339873251	-0.590979861169	-1.35482643331	0.92287451295	1.56847247907	0.177377230509	-1.61788087913	-0.613188156719	1.05433243363	0.421418943713	0.79303417486	0.193637383054	-0.222846724548	1.49010136031	-0.14442056242	0.683605902832	14.2776164569	39.4007544524	44.6060457414
26	4.62764836935	-0.846221910906	0.856742511464	8.31828386628	-3.95185644682	5.56343634791	-0.0884526790765	-0.356921997296	-0.0906206318521	0.5680007898	0.102873581671	-0.412897430787	0.189334202359	0.365505205124	0.0197761133467	0.397598135178	0.107787426331	-0.0997800516492	0.743934837977	-0.0486108827147	0.45621100206	8.94215341028	38.610174306	33.3754051495
27	3.12480047262	3.9461487261	1.40587192925	5.06764056378	2.40342655704	6.3477692108	-0.0514432144101	-0.840222539915	-0.803037685678	0.511405984036	0.334196248337	-1.26082752391	-0.233577875649	1.04062515944	-0.292563138849	0.558310569047	0.0416462021302	-0.132155961487	1.12047935511	-0.0934948894387	0.894265412653	22.1078993097	40.2342049854	36.46724559
28	6.60116236959	-2.679659932	-2.1679364878	3.8961813374	0.516245960868	5.1094621692	0.060913098971	0.0670071405269	0.863371717186	-0.028437981061	-0.185684268426	-0.42703680994	-0.685736235764	0.431230821893	0.136041918595	0.434708320629	-0.0266236908033	-0.12166703665	0.726852344604	-0.0435395078546	0.826633240316	14.962661795	50.9458262034	25.2282842734
29	2.78917360625	1.48169574366	-0.79664078249	0.866085762176	-0.207579712896	1.3451795004	-0.30261863989	-0.55061368513	-0.0535020226162	0.0207029646931	0.357402004676	-0.0160950052262	0.115015771442	0.031241265751	-0.026830169499	0.385293414339	0.0830344989277	-0.0331343854152	0.727065593557	-0.0577869227646	0.475134481997	0.508898794873	35.8003127655	29.8985588272
30	2.27450744073	2.37066786249	0.41567846244	3.33338964287	1.31122312758	0.980376293599	0.188101410716	0.110936297755	-0.795250331764	0.0752163802605	-0.0523004178314	-0.70390788835	0.466719086094	0.390961704551	0.0567403063793	0.385060560536	0.197006463656	-0.00856649475655	0.800269634663	0.0125156470534	0.684947546309	9.33453097837	33.9708424796	25.1861288385
31	4.17460261417	-0.272072964118	-0.218990766778	3.47496516739	-0.291513782637	3.17391028203	0.496328984198	1.60999865801	-0.192691649864	-0.396805399397	-0.334062144257	-0.302320146562	0.00892797524375	0.560112991146	-0.133258756929	0.411907366148	0.222494291909	0.0454517981937	1.31110491424	-0.0307323702032	0.702499759383	-44.9650071279	65.4772807885	15.4356071256
32	3.26769908312	-1.20447385329	0.1300336527	2.79281742705	0.649001671726	1.81946384793	0.273581725675	1.15222171765	-0.514628236168	-0.0859764265026	-0.0717482525819	-0.38499205669	0.353245694931	0.712699200851	-0.27577261123	0.485921704546	0.2100693701	-0.0618109091671	1.07756869404	-0.197291690577	0.903722708745	-40.1696649192	54.9901926057	22.117772641
33	6.57775480043	6.12174950368	0.900384834422	8.15945884204	2.69296184757	6.8180106323	0.820727210487	-0.625463162661	-0.544151696088	0.829633291621	-0.70117171854	-1.04434960001	0.963930048684	0.918896916081	-0.166769889346	0.508962236743	0.202471128105	-0.224470434095	0.834006469515	-0.116846514817	0.767036559826	-38.4181370629	62.5200850222	37.0307395558
34	4.8106641455	1.52433696895	-0.0393657839906	3.94947834949	1.38088686785	4.15799928505	0.146370617764	0.319184008455	0.178121206076	0.446605464088	0.00297019529535	-0.64404836111	0.0267281571032	0.696748454089	-0.127750335305	0.390448228047	0.090394221812	-0.116904680702	0.51505278928	-0.00729333256885	0.676770106301	-47.0940359814	66.4065447167	37.5373320364
35	4.77785660169	-1.15756384028	-4.30177102368	5.03678312426	4.83253393221	6.89113596275	-0.507467812095	-0.198404632345	0.54541993753	0.982214148735	0.596352094732	-0.380359110911	0.604894548974	0.319143716873	-0.0366329602547	0.422503746622	-0.00119894785782	-0.121205088484	0.455706124077	-0.1026963899	0.511065684803	-57.5265756897	66.6767851338	42.1684978909
36	3.57979010429	-1.11311998117	0.233166602337	3.75192279304	-0.170318981114	4.65194711981	0.223184853607	0.41983520951	-0.260750785891	0.128769732402	-0.310824047351	0.0920700760291	0.539661648603	-0.0272020410517	0.118606817927	0.290588719454	0.000822388550679	-0.105071339497	0.553642766813	-0.0859074378671	0.573477232342	-57.8377305801	60.7054573654	33.5512008639
37	0.273930273037	-1.03426286814	0.34285114534	4.33701374702	0.482604807086	7.67501041975	0.250588043873	0.523743690316	0.577059740199	-0.0392162343434	-0.412453946694	0.0889141507761	-0.474634272342	-0.216793781143	0.304559670421	0.315894212152	0.0639910548261	-0.0676960585701	0.628121623153	0.0472295652919	0.769822734582	-54.6034896513	73.6072887421	30.3912503505
38	6.77089458217	-1.89190877437	-4.0890219053	4.0485001463	3.87583432908	4.59118446477	0.378543170442	0.424907009688	-2.00358900625	0.719589892939	-0.225419370406	-0.281451177053	1.15622683308	0.557359888149	-0.039052110739	0.651130152732	0.0727573497291	-0.243318664685	0.762025947746	-0.190210293753	1.17520998213	-60.7004772072	45.9004546102	30.2693584914
39	2.30604946055	-0.7106791337	1.48772234915	1.88898024208	0.987111613102	2.17042887547	0.37233873827	1.88858397993	-0.896317044648	-0.576718543395	-0.263211861175	0.223860911974	0.447352703071	-0.196468146437	-0.0565265660145	0.632595770158	0.234693812942	-0.182863598802	1.4575213644	-0.487428103323	0.900184124436	-61.6368121731	52.9842787281	11.3384598375
40	3.3160424396	-0.113208760426	2.12685764257	1.89539317498	0.456722783542	1.52450040778	0.648540643777	1.67293448195	-0.844773244452	-0.577043728053	-0.240664567636	0.33482207168	0.567317580768	-0.206871958354	-0.467490141116	0.791789352647	0.271524035234	-0.192331432509	1.752413371	-0.588134121682	1.02399545458	-63.5636634389	48.364119912	5.44755184747
41	4.22225596278	1.46939734671	2.67677564907	2.61378890308	0.879347591348	2.32573748412	0.431060033234	1.59341041703	-0.275829211035	-0.738631618901	-0.518911218949	0.63783238683	0.185257377118	-0.18965072057	0.178181988035	0.657148085636	0.248105731536	-0.239156207603	1.61168704616	-0.382383358217	0.847510700667	-74.5026995014	60.0224870719	8.91577022934
42	4.09891106917	-4.74801831714	3.81777406496	5.96097256349	-4.23520266946	6.66771523446	0.204971218235	1.22207421853	0.128054293713	-0.432464353269	0.0453344791462	0.116989098768	0.147384384798	0.212273492378	-0.198776380562	0.565767686203	0.135553379747	-0.118897674723	1.3955030939	-0.219711490167	0.761238073124	-80.2718688333	71.3236487983	7.94789341248
43	6.40404423408	-2.20554202698	-3.82007544796	3.93267355152	2.32458281253	2.93475665751	0.285891033662	0.940307471442	0.595421394762	-0.49407609475	-0.468026440526	-0.0806025743375	-0.3366515431	0.329396955991	0.240631407906	0.468591368744	0.199892054613	-0.0437216807624	1.2685007811	0.160736176447	0.637638233951	-65.5195458548	79.2872379315	12.2936291172
44	5.90639562066	4.70292872857	-0.169226784505	8.10030984694	-2.57587951782	4.0487037119	0.186878080883	1.5700049669	-0.739762958084	-0.187206566525	0.011543057249	0.21965000752	0.279620541058	-0.560404650698	-0.217444794788	0.425007052546	0.151027531153	-0.0803736025341	0.914755761691	-0.288965905306	0.5667005471	-65.4629747408	59.3549262882	20.7727818984
45	6.27053076588	-7.4609303382	3.8056243293	9.28876030606	-5.66056625873	5.33004497083	-0.036981769828	0.191382609712	0.650684673207	0.344990809295	0.478868152223	1.05101242048	0.0471880866782	-0.667811455762	-0.559409570965	0.381784605081	0.15083865392	0.00445303868144	0.983652642687	-0.243525689601	0.479405587915	-71.892875194	66.9116666771	23.4696888281
46	4.54033795603	-2.51919192044	-0.924261899836	4.30829044055	4.18917176905	6.88746207679	0.104663513802	-0.347264947971	-0.883965132273	0.225322081727	0.0353285455829	0.748579924468	0.728106579051	-0.46612215477	-0.11510855911	0.596731328594	-0.10942366723	-0.16995696426	0.355045512154	0.148306836028	0.644116842398	-38.2895703743	52.5678880966	84.2025943762
47	2.67664067193	0.381684952478	0.784080448008	1.79485315448	-0.384379090229	1.38418137257	0.102043444152	0.348566405731	-0.267550607359	-0.450527999562	0.0851492650248	0.206515590829	0.199015166363	-0.000761367236885	-0.135605191447	0.702972766674	0.00149679231203	-0.255445336315	0.354856831811	-0.0690531961501	0.573766552363	-27.7399735019	56.2348232922	66.1177814994
48	0.516669022039	-0.41697753513	-0.385931700282	5.79656913318	-4.77125533117	5.54295034129	-0.103037804162	0.25225646008	1.10009266583	0.165471251289	0.0438940808533	0.240395288422	-0.40896306863	-0.281773794232	0.104930030266	0.665330027584	-0.0476230337019	-0.288400431186	0.285397894933	-0.0968133647077	0.636465818675	-30.9156281145	68.4742400895	74.0532524037

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 57 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 58 through 116 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 117 through 172 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 173 through 213 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 214 through 250 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 1 through 13 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 14 through 57 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 58 through 74 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 75 through 116 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 117 through 134 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 135 through 154 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 155 through 172 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 173 through 186 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 187 through 213 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 214 through 232 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 233 through 250 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 2 through 31 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 32 through 86 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 87 through 116 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 117 through 186 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 187 through 232 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 233 through 250 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 1 through 13 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 14 through 116 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 117 through 134 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 135 through 154 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 155 through 172 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 173 through 213 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 214 through 233 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 234 through 250 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 2 through 57 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 58 through 116 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 117 through 134 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 135 through 172 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 173 through 186 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 187 through 233 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 234 through 250 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 1 through 13 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 14 through 74 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 75 through 103 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 104 through 154 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 155 through 172 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 173 through 213 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 214 through 233 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 234 through 250 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 2 through 31 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 32 through 232 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 233 through 250 )

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