PDB-8afi: GABARAP in complex with LIR motif of HsATG3

ID or keywords:

Entry

Database: PDB / ID: 8afi

Title

GABARAP in complex with LIR motif of HsATG3

Components

Gamma-aminobutyric acid receptor-associated protein
Ubiquitin-like-conjugating enzyme ATG3

Keywords

SIGNALING PROTEIN / Autophagy / LIR / ATG3 / GABARAP

Function / homology

Function and homology information

positive regulation of protein K48-linked ubiquitination / regulation of Rac protein signal transduction / GABA receptor binding / phosphatidylethanolamine binding / cellular response to nitrogen starvation / TBC/RABGAPs / microtubule associated complex / Macroautophagy / beta-tubulin binding / axoneme ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.66 Å

Authors

Farnung, J. / Benoit, R.M. / Corn, J.E. / Bode, J.W.

Funding support

Switzerland, European Union, 3items

Citation

Journal: Acs Cent.Sci. / Year: 2023
Title: Semisynthetic LC3 Probes for Autophagy Pathways Reveal a Noncanonical LC3 Interacting Region Motif Crucial for the Enzymatic Activity of Human ATG3.
Authors: Farnung, J. / Muhar, M. / Liang, J.R. / Tolmachova, K.A. / Benoit, R.M. / Corn, J.E. / Bode, J.W.

History

Deposition	Jul 18, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 10, 2023	Provider: repository / Type: Initial release
Revision 1.1	Jun 7, 2023	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Feb 7, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8afi.cif.gz	750.4 KB	Display	PDBx/mmCIF format
PDB format	pdb8afi.ent.gz	530.2 KB	Display	PDB format
PDBx/mmJSON format	8afi.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/af/8afi ftp://data.pdbj.org/pub/pdb/validation_reports/af/8afi	HTTPS FTP

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Related structure data

Related structure data	6hb9S S: Starting model for refinement
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) #252 - Dec 2020 Hepatitis C Virus Protease/Helicase similarity (1) #115 - Jul 2009 beta-Secretase similarity (1)

Deposited unit

A: Gamma-aminobutyric acid receptor-associated protein

C: Gamma-aminobutyric acid receptor-associated protein

F: Ubiquitin-like-conjugating enzyme ATG3

H: Ubiquitin-like-conjugating enzyme ATG3

B: Ubiquitin-like-conjugating enzyme ATG3

J: Ubiquitin-like-conjugating enzyme ATG3

N: Ubiquitin-like-conjugating enzyme ATG3

P: Ubiquitin-like-conjugating enzyme ATG3

D: Ubiquitin-like-conjugating enzyme ATG3

L: Ubiquitin-like-conjugating enzyme ATG3

E: Gamma-aminobutyric acid receptor-associated protein

G: Gamma-aminobutyric acid receptor-associated protein

I: Gamma-aminobutyric acid receptor-associated protein

K: Gamma-aminobutyric acid receptor-associated protein

M: Gamma-aminobutyric acid receptor-associated protein

O: Gamma-aminobutyric acid receptor-associated protein

hetero molecules

132 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Gamma-aminobutyric acid receptor-associated protein

B: Ubiquitin-like-conjugating enzyme ATG3

hetero molecules

defined by author&software
Evidence: cross-linking, Interaction supported by cross-linking. Interaction confirmed by fluorescence polarization.
16.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Gamma-aminobutyric acid receptor-associated protein

D: Ubiquitin-like-conjugating enzyme ATG3

hetero molecules

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

3

F: Ubiquitin-like-conjugating enzyme ATG3

E: Gamma-aminobutyric acid receptor-associated protein

hetero molecules

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

4

H: Ubiquitin-like-conjugating enzyme ATG3

G: Gamma-aminobutyric acid receptor-associated protein

hetero molecules

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

5

J: Ubiquitin-like-conjugating enzyme ATG3

I: Gamma-aminobutyric acid receptor-associated protein

hetero molecules

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

6

N: Ubiquitin-like-conjugating enzyme ATG3

M: Gamma-aminobutyric acid receptor-associated protein

hetero molecules

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

7

P: Ubiquitin-like-conjugating enzyme ATG3

O: Gamma-aminobutyric acid receptor-associated protein

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

8

L: Ubiquitin-like-conjugating enzyme ATG3

K: Gamma-aminobutyric acid receptor-associated protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	62.800, 63.800, 73.900
Angle α, β, γ (deg.)	64.500, 86.500, 70.300
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-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	1	PHE	PHE	TYR	TYR	(chain 'A' and (resid 3 through 12 or (resid 13...	A	A	3 - 115	2 - 114
2	2	1	PHE	PHE	TYR	TYR	(chain 'C' and (resid 3 through 12 or (resid 13...	C	B	3 - 115	2 - 114
3	3	1	PHE	PHE	TYR	TYR	(chain 'E' and (resid 3 through 12 or (resid 13...	E	K	3 - 115	2 - 114
4	4	1	PHE	PHE	TYR	TYR	(chain 'G' and (resid 3 through 12 or (resid 13...	G	L	3 - 115	2 - 114
5	5	1	PHE	PHE	TYR	TYR	(chain 'I' and (resid 3 through 12 or (resid 13...	I	M	3 - 115	2 - 114
6	6	1	PHE	PHE	TYR	TYR	(chain 'K' and (resid 3 through 12 or (resid 13...	K	N	3 - 115	2 - 114
7	7	1	PHE	PHE	TYR	TYR	(chain 'M' and (resid 3 through 22 or (resid 23...	M	O	3 - 115	2 - 114
8	8	1	PHE	PHE	TYR	TYR	(chain 'O' and (resid 3 through 12 or (resid 13...	O	P	3 - 115	2 - 114
1	9	2	ALA	ALA	THR	THR	(chain 'B' and resid 96 through 110)	B	E	96 - 110	7 - 21
2	10	2	ALA	ALA	THR	THR	(chain 'D' and resid 96 through 110)	D	I	96 - 110	7 - 21
3	11	2	ALA	ALA	THR	THR	(chain 'F' and resid 96 through 110)	F	C	96 - 110	7 - 21
4	12	2	ALA	ALA	THR	THR	(chain 'J' and resid 96 through 110)	J	F	96 - 110	7 - 21
5	13	2	ALA	ALA	THR	THR	chain 'L'	L	J	96 - 110	7 - 21
1	14	3	ASP	ASP	THR	THR	(chain 'H' and resid 104 through 110)	H	D	104 - 110	15 - 21
2	15	3	ASP	ASP	THR	THR	(chain 'N' and resid 104 through 110)	N	G	104 - 110	15 - 21
3	16	3	ASP	ASP	THR	THR	chain 'P'	P	H	104 - 110	15 - 21

NCS ensembles :

ID
1
2
3

#1: Protein	Gamma-aminobutyric acid receptor-associated protein / GABA(A) receptor-associated protein / MM46 Mass: 13697.693 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: GABARAP, FLC3B, HT004 / Plasmid: pOPINS / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta-CodonPlus (DE3) RIL / References: UniProt: O95166
#2: Protein/peptide	Ubiquitin-like-conjugating enzyme ATG3 Mass: 2686.685 Da / Num. of mol.: 8 / Mutation: N113G / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: C9JNW8
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 22 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: Sodium acetate, sodium cacodylate, PEG 8,000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Nov 27, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.66→49.13 Å / Num. obs: 52724 / % possible obs: 98.14 % / Redundancy: 3.5 % / B_iso Wilson estimate: 72.38 Å² / CC_1/2: 0.998 / CC star: 1 / R_merge(I) obs: 0.06833 / R_pim(I) all: 0.04274 / R_rim(I) all: 0.0809 / Net I/σ(I): 14.19
Reflection shell	Resolution: 2.66→2.75 Å / R_merge(I) obs: 1.126 / Mean I/σ(I) obs: 1.02 / Num. unique obs: 2663 / CC_1/2: 0.481 / CC star: 0.806 / R_pim(I) all: 0.7205

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Processing

Software

Name	Version	Classification
PHENIX	1.16_3549	refinement
XDS	1.16_3549	data reduction
XSCALE		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6HB9

6hb9

Resolution: 2.66→49.1 Å / SU ML: 0.4485 / Cross valid method: FREE R-VALUE / σ(F): 1.31 / Phase error: 30.8705
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2618	2637	5 %
R_work	0.2146	50087	-
obs	0.217	52724	94.57 %

Solvent computation

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

Displacement parameters

B_iso mean: 90.52 Å²

Refinement step

Cycle: LAST / Resolution: 2.66→49.1 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8485	0	50	22	8557

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0115	8751
X-RAY DIFFRACTION	f_angle_d	1.2165	11787
X-RAY DIFFRACTION	f_chiral_restr	0.068	1204
X-RAY DIFFRACTION	f_plane_restr	0.0089	1527
X-RAY DIFFRACTION	f_dihedral_angle_d	11.3898	5204

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 (%)
2.66-2.71	0.3846	132	0.3846	2434	X-RAY DIFFRACTION	88.48
2.71-2.76	0.3959	140	0.3671	2687	X-RAY DIFFRACTION	95.57
2.76-2.82	0.4044	135	0.362	2628	X-RAY DIFFRACTION	95.67
2.82-2.88	0.3524	140	0.3354	2673	X-RAY DIFFRACTION	95.75
2.88-2.94	0.3339	146	0.3167	2718	X-RAY DIFFRACTION	95.59
2.94-3.02	0.319	139	0.3081	2608	X-RAY DIFFRACTION	95.38
3.02-3.1	0.3191	139	0.283	2654	X-RAY DIFFRACTION	95.98
3.1-3.19	0.3419	143	0.2593	2736	X-RAY DIFFRACTION	95.78
3.19-3.29	0.289	136	0.2588	2609	X-RAY DIFFRACTION	95.18
3.29-3.41	0.289	141	0.2413	2682	X-RAY DIFFRACTION	95.44
3.41-3.55	0.2748	142	0.2396	2682	X-RAY DIFFRACTION	95.15
3.55-3.71	0.247	139	0.2283	2685	X-RAY DIFFRACTION	95.66
3.71-3.9	0.2578	140	0.2111	2594	X-RAY DIFFRACTION	93.82
3.9-4.15	0.2471	140	0.1959	2613	X-RAY DIFFRACTION	94.22
4.15-4.47	0.2223	136	0.1711	2602	X-RAY DIFFRACTION	93.96
4.47-4.92	0.1896	135	0.1531	2638	X-RAY DIFFRACTION	92.62
4.92-5.63	0.2847	138	0.1951	2548	X-RAY DIFFRACTION	93.07
5.63-7.09	0.2433	140	0.1993	2692	X-RAY DIFFRACTION	95.61
7.09-49.1	0.2329	136	0.1762	2604	X-RAY DIFFRACTION	93.84

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	9.08588780106	1.20029248541	-3.14369348922	7.28417443575	-1.61461116287	4.85038312819	-0.100085142068	0.118757606669	0.445677730893	-1.56554684062	-0.124211257254	-0.431539185043	0.289611346813	0.187920697061	0.0189523449555	1.04081543822	0.0210074105564	0.0608423094173	0.995312016834	-0.113309156836	0.564355959589	28.4191238941	0.0163963286348	-46.5281315087
2	5.64648737744	0.724862626128	0.939263439388	7.76970970669	0.715418180091	9.28406516448	0.171237432998	-0.251860300195	-0.394399042777	0.0340366884708	-0.0492153067417	-0.225497571777	1.10443447838	-0.207234124073	-0.164520744403	0.328783954611	-0.00521396572885	0.03386176312	0.542960131133	0.0319555946948	0.410988846375	26.3182364333	1.34894016452	-30.5008743772
3	5.8695529344	6.35634833551	5.65017781313	7.63546775859	6.2621641931	5.48365777042	-1.58989691519	-1.04618957683	1.33874135858	-2.2560194924	1.3925562851	2.55734653353	-1.97215633747	-1.59480352369	0.627974396092	1.08526107372	-0.0669479012364	-0.256331268909	1.64141692515	0.15727665611	0.787723424858	24.3525746911	21.9304961619	-48.5403616006
4	7.93008090541	-0.85706696673	0.140869524045	6.78949361773	2.89942037507	5.27827501811	-0.31383013186	1.9467305425	1.0820995704	-1.84987115807	0.455222638842	-0.312889041272	0.735454528982	0.229363793026	0.0347501130275	1.12823881801	-0.0761182129336	0.211278538789	1.34097037459	0.0274040064017	0.603916520514	34.1158084238	15.3198476861	-55.0246477461
5	2.97731084427	2.08468634294	3.37870815366	9.27612661812	1.81051589479	6.49234343765	-0.352140142131	1.5401484152	-1.48418731728	-0.519942548833	0.0751131923846	-0.454692754892	-0.0876684953113	1.14300836995	-0.240034506443	0.676077977585	-0.100700253966	0.0318362876285	1.06707781427	0.134379675046	0.539677914619	38.9799638471	23.1227336119	-47.8481703732
6	3.22372204393	2.82797637568	-3.71504950585	9.26853880743	-6.04870826454	6.69543017032	1.11756015986	1.07434235443	2.06269488227	-0.410009873413	1.26915392939	0.524128503811	1.3889614019	-0.161009799687	-1.66229779852	1.15892042155	0.101424934507	-0.0659364788226	1.50939214158	-0.00165184546938	1.19693585357	28.2604277872	33.141801898	-40.6754141104
7	7.88429211614	1.74828933809	4.38332216222	9.19209618437	3.62912302766	4.95684708297	0.263302926475	0.238383944545	0.227223535593	-0.486706900071	-0.033911451801	-1.63726655584	-0.807600102289	1.10238618315	0.0783294405921	0.757718827196	-0.26948167796	0.115946140467	1.26348836672	0.187504342001	0.829138987117	42.2198953942	29.683121139	-41.5878733002
8	5.52083331488	0.119015623668	2.58303626486	6.91594967382	2.91783977144	7.57203668277	0.0250763609701	0.228730032888	0.178398933757	0.734946664801	-0.277236645706	-0.487758453518	0.234846800711	0.314106857502	0.194436009532	0.678843856506	-0.0229734312318	0.0649332396811	0.657460117167	0.160315204428	0.520534996189	35.6680449232	23.6405765295	-36.8237849353
9	1.76096933763	-0.0738685835653	-0.137964796944	1.74361184484	1.2832138615	8.40111984366	3.3359739122	1.01611508781	-0.811893439904	-1.93513294198	-0.891815250955	0.0147058797329	-1.68529620567	-0.589227766482	-1.9169615783	1.74867346812	0.067771050157	-0.191129328356	1.4852534707	0.147915101183	1.43790316771	-1.12287199645	23.2392549309	-40.6944727936
10	7.35317959685	-0.815235336956	-2.18343153944	4.88634758289	4.88602233913	5.15714402109	1.08530387571	-0.440705991334	-0.250692044017	1.61155997184	0.669498202604	-0.559086758173	-1.3252930034	1.68994943144	-1.56650378598	1.45244535961	-0.0924177334314	0.0741869340564	0.837564393485	0.105743612036	1.133394734	2.7719424047	19.9392386267	-32.0762961293
11	7.78670145166	-3.99713523239	-2.59800386552	5.95809404472	0.86515743433	6.86605717005	-0.642869597084	0.194745007464	-0.56166289825	0.424993838543	0.964929931449	0.634474903749	-0.479568517748	-0.386049726278	-0.026735885802	0.993388162135	0.108781323846	0.297555219398	1.22573289195	0.112632993163	1.14518389914	23.9746072811	7.0526666484	6.23632988199
12	4.41437256079	1.69739692506	2.19107335431	3.81819334857	-0.433577016082	1.56794037811	-0.189415071747	0.89174720725	-1.41999815248	-1.16292788316	-1.73135877336	-0.825371223098	0.782395846841	-0.730091804252	1.43934554161	1.93555668102	0.185441712487	0.121305587591	0.963189739891	-0.141395908388	1.39845054009	26.0069518921	-13.3847368079	-41.7072260402
13	9.49543133284	-1.82099957838	-9.1012159412	4.49283561848	2.69288191462	8.96602822593	-3.34817769573	1.08343518099	0.00738250850672	-0.530103239089	0.0751558549338	-0.370083604257	0.377285073559	-1.81497560989	1.21659640989	1.17150538152	-0.220417825435	-0.319812702719	0.95620823547	0.183051091411	0.954547341069	23.3538444805	-9.49077921707	-37.5357681597
14	8.07489811747	0.199143800998	0.905083918612	5.41657000374	-4.34997318363	4.49551459629	0.604659511326	-0.331691621264	-1.28252354154	2.23307462684	-0.728624154053	-1.74581110724	2.62033618376	-0.542168948184	-1.09778880619	2.11170805523	-0.360448730274	0.0363800314623	1.75447514688	-0.467988898379	1.10897362709	-6.16466542531	6.11595385557	15.6423045914
15	5.53840521869	1.48120218837	-2.62719183226	2.25117302697	0.572722550293	2.10840494226	-0.0904737271769	-1.47671553092	-0.589740650788	2.39478905056	-0.423878619168	-0.323790716174	0.107265638737	-2.06312789028	-0.00631041693849	1.00236139674	-0.282690873351	-0.589995806332	2.17428154464	-0.405004094458	-0.0498182003642	-6.68882910647	5.1998046537	10.0268713245
16	6.18168544676	2.90390735422	2.7275141612	4.99324781811	-1.20077334394	2.93811523874	0.237102920892	-0.636548683097	-1.05349260632	-1.09787458774	-0.937263755593	0.392272182963	-0.116461525502	-1.16494152044	0.158965057808	1.80948524888	-0.184329676877	0.0996224723917	2.17212137323	-0.457757116944	0.852253421901	11.6775118314	40.684403077	-49.3864782457
17	5.14742513142	3.02254268064	-4.16211613638	3.31686903349	-1.58483034004	4.31712080733	-0.776220943783	-0.223202675119	-0.912239727985	-0.0609561070364	-0.891658721989	-0.288231691359	1.14175933717	-0.562580528442	2.0172518504	1.54553646069	-0.233426345456	0.200921548855	1.52211575067	-0.146481956972	1.26872957401	42.2690780727	42.88080638	-7.11701400113
18	6.51521171094	2.66780013832	-5.29665914665	4.30436639437	-0.19585279632	6.61740038099	-0.211843490223	0.670262745746	1.00346941906	-1.59846567652	0.956705137764	2.04395351014	-0.443280385796	-0.160719848749	0.308835509914	1.69717601174	-0.314030954005	0.181268621104	1.75470483531	0.372863634875	0.991338900083	37.0912338036	29.8448181189	-56.4837201308
19	7.02768818759	1.30785797799	4.66402352792	7.26020362905	1.64100635863	3.17450556062	-0.731537813111	1.07710601265	-0.739539057372	-1.45595364559	1.04799450779	-1.45968592154	0.393315283824	1.82302002852	2.00524355255	1.05763835369	-0.252149967628	0.0753228517865	1.43369128745	0.132607658341	0.965529788359	42.9557948039	29.5515351381	-50.6513496771
20	2.56987376858	0.74165446628	0.407130301888	1.87298127318	-1.2468812654	1.22671917219	0.426234356719	-0.729366122445	1.64637953448	1.33533887955	0.413261733612	1.09802268516	0.738163503149	0.0801089166141	-1.53904425296	1.32858400874	-0.157073163917	0.155089063396	1.49703472526	0.177981471153	1.576475255	-2.39146758721	28.3566746435	-2.49613118347
21	4.55209897689	1.90040927898	-0.534730949978	7.79666069375	-0.796026074792	6.1628288386	-0.377840702957	1.19518854703	0.212919510857	-1.56454957735	0.368029186046	0.225355017759	0.0369109979152	-0.356252402906	0.108010830849	0.87905831278	0.0316252531705	-0.110555706505	0.936730845813	0.15184417669	0.615939705696	-0.463438052528	10.8752576616	-40.8478058866
22	5.46237905401	-0.0827091572035	-4.60395391281	7.64346782022	-1.07389955941	4.74896904079	-0.0828836995581	0.978377623289	1.09371799503	-0.437343125711	0.302246592211	0.749670934246	-0.709272147192	-0.628305742906	-0.0921441536162	0.635069465633	-0.0182599253264	-0.0727734719064	0.737378486012	-0.0456786518812	0.676161385714	-3.7785227217	13.7863755352	-25.8420026451
23	8.10733404822	1.00766556193	-1.58230870683	7.11145971095	-1.20413920785	6.6611011034	-0.286081737365	0.387759405236	-0.04754050729	-0.083747073291	-0.0354984765664	0.390768936203	-0.196114187751	-0.425714329092	0.251027695206	0.318197541276	-0.04259394191	-0.0777537656032	0.551307807483	-0.0536602168361	0.440486849523	-2.77148050915	5.79793584784	-26.7674892696
24	3.97000322791	0.585054996174	-2.14533795955	8.84353569475	1.53468964565	6.67891336389	-0.161861058607	-0.937870691053	0.112008395479	1.69707154409	0.195957871784	0.584184664771	-1.69721057269	-0.661155512606	0.0576551646032	1.09237609378	0.160550823734	0.168790032765	1.39879970473	-0.0306792163817	0.510253716173	26.7638946343	17.0356313689	4.95300464631
25	3.78960354965	2.07206084819	2.02122128421	5.45898211366	1.72838209748	1.1666366486	-0.309216249414	-1.47378494107	-1.33402142884	0.999491765276	-0.368829601728	1.85600915349	-0.141284775281	-2.14833239073	0.365154585252	0.729818782626	0.14620076883	0.0107527158249	2.22886032761	-0.0981016628803	1.04134481442	15.2745673463	10.1680534818	-7.20225448413
26	7.38661135435	-0.281360238599	0.0105548954617	7.4840979424	0.725893902803	5.75445581363	-0.0660363810106	0.0301677179766	-0.514105587253	0.348503968517	-0.0852234747435	0.0892720971231	-0.217377958	-0.17784295236	0.275892930211	0.519955888041	0.0198719346225	0.0553778810884	0.996340445629	0.00862837221345	0.343991713438	27.6910555234	8.9290789451	-7.50753490677
27	1.88411560388	2.78412639882	2.18784072074	5.7755700426	0.720912632828	6.7901312054	0.604697719384	-1.54436121356	-0.544095905944	0.804931442033	-0.939638958236	-0.271137174095	1.57633774282	0.713560866472	0.393183582636	1.13495952206	0.174682184164	-0.062441137814	1.64598311694	0.235723645855	0.570585550474	-7.94235876983	-7.11587434856	9.33912015771
28	1.2700546058	1.24809469046	1.61511888786	5.89912405347	-2.56975425738	6.26200883492	0.0551291310242	-1.49200917247	0.604350628101	0.56687565673	-0.200188885311	-0.767876401462	-0.6663904196	1.7314440281	-0.136131881211	0.776531108018	-0.0429742805131	-0.186095063879	1.24908408165	-0.0785725358102	0.513394609922	-3.02096050707	2.31964871451	1.0845407423
29	7.03923139865	-0.819106832614	-1.55362027207	6.63649212687	0.0714105018348	3.21907872296	0.721607782769	-1.09253958569	1.09787183406	1.00704423161	-0.307032644196	0.093403579815	-0.931386847007	0.355337729782	-0.232531754091	0.6656540638	-0.0871898567489	0.05087910137	0.969138122483	-0.187955976629	0.552517092699	-8.67920003369	9.21252109858	-1.4247728136
30	6.31681353932	-1.64410671882	-0.214719525119	6.83589710745	-0.768218878855	8.90743919631	0.137807096345	-0.360887672403	0.229362605139	0.395909787859	-0.106546858071	-0.121299452559	0.0419892032108	0.227001219188	-0.142480362093	0.477194217811	-0.0271787101207	-0.0994778803205	0.865826525203	-0.0665961318334	0.335557597944	-7.04192658843	0.617036155055	-6.18806279422
31	4.86575218532	2.81716174804	2.52568592576	9.82284599154	-3.5009479155	4.55749716482	-1.31753896703	-1.00693489749	1.11463841729	0.645248595867	1.34419044059	1.30178910826	0.162920427708	-2.26004189997	0.651463961771	0.940640823382	0.0612752105351	0.377627847648	1.48073049729	0.00302128917863	1.15580802943	-1.15444112122	44.5986910662	-0.664568911159
32	5.13391610268	0.101019211483	2.53407378433	5.18886681254	-1.75784279045	8.37254586985	0.211077948975	-1.28250118263	-1.27292879821	1.04826952125	0.383033882079	0.652692493724	0.539175930833	-0.685682751255	-0.167537648856	0.806776344998	-0.0160292596249	0.206584797701	0.990117968776	0.22176320717	0.921897482913	4.057357948	34.8616637579	-4.3349513557
33	1.05906689197	0.0874320256796	1.27561580958	8.03953775843	-1.43224419705	1.87004654085	0.717606742804	0.851194294902	-1.87588945788	-0.957781837571	-0.626620716287	-0.749167562918	1.52897750542	-1.35821032265	-0.232623898943	1.19863317732	-0.17275025495	0.307291854941	1.00781208921	-0.235150359748	1.17329396575	4.39039343696	32.7892725285	-18.8356636734
34	8.84510002791	-0.717338658969	-1.93544983231	7.29612396934	-2.61844984936	6.47072012304	-0.443952415081	0.119607904552	-0.599716361091	0.37613307172	0.189734560136	-0.102894049941	0.471355291506	0.326706756475	0.0664528225131	0.662464281457	0.0805964268178	0.16134662651	0.764285149338	-0.0494835755998	0.699263150249	8.33903116894	41.0375993641	-13.1668266697
35	1.53141174445	1.29960418107	-3.50500569012	4.00814376623	-3.96037570667	8.52232880984	-0.411275690866	-1.14173783272	-0.308474236403	-1.43758065127	-0.084040041346	-2.08893666126	1.55598276077	1.06660570933	0.605196658941	0.889755994396	-0.256115723839	0.127742647983	1.49340920931	-0.0490363942883	1.00649562583	24.991524731	48.4158034747	-43.9270879537
36	1.56733091322	-1.52033036415	1.81911825202	5.01440016096	-0.472987231107	3.60223973413	0.743635073287	1.64991412666	-0.505290028286	-1.55583451881	-0.329788023864	0.00980425618092	-2.14532834235	-0.320482045312	0.263456483577	1.2572019645	-0.25190582354	-0.0713726063917	1.72074138968	-0.182115191034	0.673806661802	15.8522408553	54.2820426606	-52.3499265722
37	3.87215309108	3.56404588038	-1.57863902968	6.45653684109	1.30655680401	3.05871465538	-0.910143622242	2.17971801332	1.16994709392	-0.580701203899	-0.120921595102	0.907674817199	0.0356003752659	-0.742003190922	0.0895563239066	0.736941411075	-0.28049022913	0.0813674941116	1.62351657244	-0.33683134014	0.593287750675	10.5797176447	46.4021389765	-45.7664233076
38	7.22430508462	-1.83726373145	2.62267691117	7.01066054816	-1.21362303081	7.90759987507	-0.341119816912	0.617206773323	-1.05255681386	-0.694061432093	0.265747316329	0.0676894421084	0.389416449482	0.978318721238	0.250791935793	0.717736867745	-0.154743008246	-0.00291792511565	1.21959393913	-0.263069209819	0.827278296744	13.7041282334	40.5634869817	-39.6464915669
39	9.00223132407	-3.58747945628	1.89502325872	6.13873997789	-1.60589762718	4.90585302453	-0.175319217775	-1.18175178239	-1.50943509423	0.098105863102	0.231312139747	1.56173544194	1.35123158719	-1.07074531872	-0.107995432243	0.884408032414	-0.46888005402	0.221069874987	1.14038401083	-0.416377632854	1.06411994372	6.03252205404	37.798831967	-36.5340476883
40	9.2327508872	0.871873704272	-2.17655231733	5.7576458606	-1.90952264572	7.42397740688	-0.629266806004	0.176189835243	-1.1828141731	0.1995289523	0.255113548904	0.389646965208	0.59430248565	0.0934586530069	0.311753683278	0.528192728605	-0.11186858207	0.180854345329	0.66153125407	-0.210191516776	0.674726265783	9.93757816169	41.5128749729	-30.6580013325
41	6.38107239161	2.4538735361	-1.91343805732	7.05130250382	-4.55207446192	5.33082591778	-0.12365112063	0.902246684485	-0.121354618537	0.0493747449056	0.028006605745	0.283221302586	-0.435337249424	-0.472907487361	0.00457910060368	0.802876169806	-0.169703872165	0.0684637618973	1.07054571253	-0.339766258405	0.59220773676	13.0024663226	50.5707425506	-37.4668548153
42	2.13366910565	1.24897045903	-1.59272147151	1.26262691529	-1.07105518762	7.84343303341	-0.0350784298964	-0.255478497388	-0.0417555577587	2.31364010698	0.0206666665508	-0.479673331642	0.139234880869	-0.372081398602	-0.0151009616788	1.74859773076	-0.049064642068	-0.354257294438	1.29513541281	-0.138496805372	0.910356489281	36.8297494704	35.8530987602	-1.98127451162
43	8.85145909486	-0.458286024723	-0.884026529621	9.00354841859	2.53358185105	9.9333455513	0.263087737079	-0.48336785047	0.620679403561	0.373463534444	0.172803380974	-0.391100614306	-0.9366058128	0.404012317016	-0.359220484491	1.34059143907	0.0123523534414	-0.110049859524	0.804502560312	0.00155924277734	0.556984182399	37.8413159185	32.7627194581	-16.3894167969

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 24 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 25 through 116 )
3	X-RAY DIFFRACTION	3	chain 'C' and (resid 3 through 10 )
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 11 through 24 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 25 through 35 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 36 through 47 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 48 through 68 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 69 through 116 )
9	X-RAY DIFFRACTION	9	chain 'F' and (resid 96 through 105 )
10	X-RAY DIFFRACTION	10	chain 'F' and (resid 106 through 111 )
11	X-RAY DIFFRACTION	11	chain 'H' and (resid 104 through 111 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 95 through 104 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 105 through 110 )
14	X-RAY DIFFRACTION	14	chain 'J' and (resid 95 through 102 )
15	X-RAY DIFFRACTION	15	chain 'J' and (resid 103 through 111 )
16	X-RAY DIFFRACTION	16	chain 'N' and (resid 103 through 111 )
17	X-RAY DIFFRACTION	17	chain 'P' and (resid 104 through 110 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 93 through 107 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 108 through 110 )
20	X-RAY DIFFRACTION	20	chain 'L' and (resid 96 through 110 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 2 through 35 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 36 through 67 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 68 through 116 )
24	X-RAY DIFFRACTION	24	chain 'G' and (resid 3 through 35 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 36 through 47 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 48 through 116 )
27	X-RAY DIFFRACTION	27	chain 'I' and (resid 2 through 24 )
28	X-RAY DIFFRACTION	28	chain 'I' and (resid 25 through 47 )
29	X-RAY DIFFRACTION	29	chain 'I' and (resid 48 through 67 )
30	X-RAY DIFFRACTION	30	chain 'I' and (resid 68 through 116 )
31	X-RAY DIFFRACTION	31	chain 'K' and (resid 2 through 10 )
32	X-RAY DIFFRACTION	32	chain 'K' and (resid 11 through 56 )
33	X-RAY DIFFRACTION	33	chain 'K' and (resid 57 through 67 )
34	X-RAY DIFFRACTION	34	chain 'K' and (resid 68 through 116 )
35	X-RAY DIFFRACTION	35	chain 'M' and (resid 3 through 10 )
36	X-RAY DIFFRACTION	36	chain 'M' and (resid 11 through 24 )
37	X-RAY DIFFRACTION	37	chain 'M' and (resid 25 through 35 )
38	X-RAY DIFFRACTION	38	chain 'M' and (resid 36 through 56 )
39	X-RAY DIFFRACTION	39	chain 'M' and (resid 57 through 67 )
40	X-RAY DIFFRACTION	40	chain 'M' and (resid 68 through 90 )
41	X-RAY DIFFRACTION	41	chain 'M' and (resid 91 through 115 )
42	X-RAY DIFFRACTION	42	chain 'O' and (resid 2 through 35 )
43	X-RAY DIFFRACTION	43	chain 'O' and (resid 36 through 116 )

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