PDB-8gm7: Structure of apurinic/apyrimidinic DNA Lyase TK0353 from Thermoco...

ID or keywords:

Entry

Database: PDB / ID: 8gm7

Title

Structure of apurinic/apyrimidinic DNA Lyase TK0353 from Thermococcus kodakarensis (Native Crystal Form)

Components

TK0353

Keywords

LYASE / DNA binding apurinic/apyrimidinic DNA lyase

Function / homology

Uncharacterized protein

Function and homology information

Biological species

Thermococcus kodakarensis (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Eckenroth, B.E. / Gardner, A.F. / Doublie, S.

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Cancer Institute (NIH/NCI)	P01-CA098993	United States
National Institutes of Health/National Cancer Institute (NIH/NCI)	R50-CA233185	United States

Citation

Journal: J.Biol.Chem. / Year: 2023
Title: Thermococcus kodakarensis TK0353 is a novel AP lyase with a new fold.
Authors: Caffrey, P.J. / Eckenroth, B.E. / Burkhart, B.W. / Zatopek, K.M. / McClung, C.M. / Santangelo, T.J. / Doublie, S. / Gardner, A.F.

History

Deposition	Mar 24, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 6, 2023	Provider: repository / Type: Initial release
Revision 1.1	Dec 13, 2023	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.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Dec 27, 2023	Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.3	Oct 9, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	8gm7_validation.pdf.gz	470.4 KB	Display	wwPDB validaton report
Full document	8gm7_full_validation.pdf.gz	474.9 KB	Display
Data in XML	8gm7_validation.xml.gz	28.4 KB	Display
Data in CIF	8gm7_validation.cif.gz	40.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gm/8gm7 ftp://data.pdbj.org/pub/pdb/validation_reports/gm/8gm7	HTTPS FTP

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Related structure data

Related structure data	8gm6C 8syjC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: TK0353

B: TK0353

C: TK0353

D: TK0353

hetero molecules

79.3 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: TK0353

hetero molecules

defined by author
Evidence: light scattering, Dynamic light scattering shows a radius of 25 angstrom suggesting monomeric species in solution.
19.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: TK0353

defined by author
19.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: TK0353

hetero molecules

defined by author
19.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: TK0353

hetero molecules

defined by author
20 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	62.212, 89.925, 130.922
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 1 through 25 or (resid 26...
d_2	ens_1	(chain "B" and (resid 1 through 4 or (resid 5...
d_3	ens_1	(chain "C" and ((resid 1 and (name N or name...
d_4	ens_1	(chain "D" and (resid 1 through 4 or (resid 5...

NCS domain segments:

Ens-ID: ens_1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	1	MET	MET	GLY	GLY	A	A	1 - 36	1 - 36
d_1	2	ILE	ILE	LEU	LEU	A	A	38 - 39	38 - 39
d_1	3	TYR	TYR	GLU	GLU	A	A	41 - 54	41 - 54
d_1	4	PHE	PHE	GLU	GLU	A	A	56 - 57	56 - 57
d_1	5	THR	THR	ASN	ASN	A	A	59 - 77	59 - 77
d_1	6	VAL	VAL	GLY	GLY	A	A	79 - 140	79 - 140
d_1	7	TYR	TYR	PRO	PRO	A	A	142 - 154	142 - 154
d_1	8	LEU	LEU	THR	THR	A	A	156 - 157	156 - 157
d_1	9	GLU	GLU	GLU	GLU	A	A	160 - 167	160 - 167
d_2	1	MET	MET	GLY	GLY	B	B	1 - 36	1 - 36
d_2	2	ILE	ILE	LEU	LEU	B	B	38 - 39	38 - 39
d_2	3	TYR	TYR	GLU	GLU	B	B	41 - 54	41 - 54
d_2	4	PHE	PHE	GLU	GLU	B	B	56 - 57	56 - 57
d_2	5	THR	THR	ASN	ASN	B	B	59 - 77	59 - 77
d_2	6	VAL	VAL	GLY	GLY	B	B	79 - 140	79 - 140
d_2	7	TYR	TYR	PRO	PRO	B	B	142 - 154	142 - 154
d_2	8	LEU	LEU	THR	THR	B	B	156 - 157	156 - 157
d_2	9	GLU	GLU	GLU	GLU	B	B	160 - 167	160 - 167
d_3	1	MET	MET	GLY	GLY	C	C	1 - 36	1 - 36
d_3	2	ILE	ILE	LEU	LEU	C	C	38 - 39	38 - 39
d_3	3	TYR	TYR	GLU	GLU	C	C	41 - 54	41 - 54
d_3	4	PHE	PHE	GLU	GLU	C	C	56 - 57	56 - 57
d_3	5	THR	THR	ASN	ASN	C	C	59 - 77	59 - 77
d_3	6	VAL	VAL	GLY	GLY	C	C	79 - 140	79 - 140
d_3	7	TYR	TYR	PRO	PRO	C	C	142 - 154	142 - 154
d_3	8	LEU	LEU	THR	THR	C	C	156 - 157	156 - 157
d_3	9	GLU	GLU	GLU	GLU	C	C	160 - 167	160 - 167
d_4	1	MET	MET	GLY	GLY	D	D	1 - 36	1 - 36
d_4	2	ILE	ILE	LEU	LEU	D	D	38 - 39	38 - 39
d_4	3	TYR	TYR	GLU	GLU	D	D	41 - 54	41 - 54
d_4	4	PHE	PHE	GLU	GLU	D	D	56 - 57	56 - 57
d_4	5	THR	THR	ASN	ASN	D	D	59 - 77	59 - 77
d_4	6	VAL	VAL	GLY	GLY	D	D	79 - 140	79 - 140
d_4	7	TYR	TYR	PRO	PRO	D	D	142 - 154	142 - 154
d_4	8	LEU	LEU	THR	THR	D	D	156 - 157	156 - 157
d_4	9	GLU	GLU	GLU	GLU	D	D	160 - 167	160 - 167

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.99979487278, -0.00764738387351, 0.0187544629918), (-0.00691158561837, -0.99921573499, -0.0389890360608), (0.0190379186483, 0.0388514152716, -0.999063624193)	0.451664526807, 1.2259068427, 5.16824074529
2	given	(-0.236915430258, 0.964585558538, -0.115955936314), (-0.718370735416, -0.0935741120183, 0.68933835818), (0.654075351473, 0.246614244967, 0.715099188068)	-32.7508000787, -43.3447844645, -19.4871169029
3	given	(0.244450245761, -0.964099547724, 0.10371180948), (-0.741262919593, -0.116846769929, 0.660966047837), (-0.625118677839, -0.238451031525, -0.74321446715)	-59.2391499181, -43.6321115986, -39.432755465

#1: Protein	TK0353 Mass: 19643.920 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermococcus kodakarensis (archaea) / Gene: TK0353 / Production host: Escherichia coli (E. coli) / Strain (production host): T7 Express / References: UniProt: Q5JCX2
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 293 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
Has protein modification	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: 2.33 Å³/Da / Density % sol: 47.22 % / Description: Plates
Crystal grow	Temperature: 297 K / Method: vapor diffusion, hanging drop Details: 2.5 M (NH4)2SO4, cryoprotection by addition of 1.5M Li2SO4

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.033 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 20, 2018 / Details: Mirrors
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.033 Å / Relative weight: 1
Reflection	Resolution: 1.75→48 Å / Num. obs: 139905 / % possible obs: 99.2 % / Redundancy: 5.4 % / B_iso Wilson estimate: 29.57 Å² / CC_1/2: 0.994 / R_merge(I) obs: 0.109 / R_pim(I) all: 0.051 / R_rim(I) all: 0.121 / Net I/σ(I): 6.6
Reflection shell	Resolution: 1.75→1.81 Å / Redundancy: 5.2 % / R_merge(I) obs: 2.035 / Mean I/σ(I) obs: 0.9 / Num. unique obs: 13696 / CC_1/2: 0.541 / R_pim(I) all: 0.987 / R_rim(I) all: 2.268 / % possible all: 92.6

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
PROTEUM PLUS	3	data reduction
PROTEUM PLUS	3	data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.75→47.65 Å / SU ML: 0.2324 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 24.4705
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2202	14033	10.03 %
R_work	0.1875	125872	-
obs	0.1908	139905	97.95 %

Solvent computation

Shrinkage radii: 0.8 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 38.53 Å²

Refinement step

Cycle: LAST / Resolution: 1.75→47.65 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5215	0	41	293	5549

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0121	5441
X-RAY DIFFRACTION	f_angle_d	1.2085	7372
X-RAY DIFFRACTION	f_chiral_restr	0.077	814
X-RAY DIFFRACTION	f_plane_restr	0.011	948
X-RAY DIFFRACTION	f_dihedral_angle_d	12.58	2065

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.563278891289
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	1.16592061687
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	1.13016273867

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 (%)
1.75-1.77	0.4035	295	0.4028	2705	X-RAY DIFFRACTION	62.4
1.77-1.79	0.4096	435	0.371	3928	X-RAY DIFFRACTION	91.64
1.79-1.81	0.361	454	0.3317	4128	X-RAY DIFFRACTION	95.96
1.81-1.84	0.3324	478	0.3163	4185	X-RAY DIFFRACTION	97.98
1.84-1.86	0.3229	503	0.3033	4169	X-RAY DIFFRACTION	98.82
1.86-1.89	0.3308	445	0.2945	4321	X-RAY DIFFRACTION	98.96
1.89-1.91	0.3333	543	0.2899	4142	X-RAY DIFFRACTION	99.38
1.91-1.94	0.303	488	0.2766	4278	X-RAY DIFFRACTION	99.29
1.94-1.97	0.2845	458	0.2496	4202	X-RAY DIFFRACTION	99.62
1.97-2	0.2792	534	0.231	4246	X-RAY DIFFRACTION	99.65
2-2.04	0.2484	444	0.2148	4316	X-RAY DIFFRACTION	99.62
2.04-2.08	0.2656	430	0.2079	4347	X-RAY DIFFRACTION	99.9
2.08-2.12	0.2503	488	0.1911	4213	X-RAY DIFFRACTION	99.96
2.12-2.16	0.2363	444	0.1913	4341	X-RAY DIFFRACTION	99.98
2.16-2.21	0.2135	502	0.1901	4232	X-RAY DIFFRACTION	99.96
2.21-2.26	0.2404	498	0.1876	4239	X-RAY DIFFRACTION	99.87
2.26-2.31	0.2275	436	0.1794	4347	X-RAY DIFFRACTION	99.92
2.31-2.38	0.2379	515	0.1832	4291	X-RAY DIFFRACTION	99.94
2.38-2.45	0.2364	432	0.1951	4230	X-RAY DIFFRACTION	99.68
2.45-2.53	0.232	492	0.1961	4272	X-RAY DIFFRACTION	99.83
2.53-2.62	0.2415	457	0.1974	4329	X-RAY DIFFRACTION	99.79
2.62-2.72	0.2374	486	0.1836	4268	X-RAY DIFFRACTION	99.94
2.72-2.84	0.2283	462	0.1912	4297	X-RAY DIFFRACTION	99.9
2.84-2.99	0.2537	470	0.1999	4271	X-RAY DIFFRACTION	99.79
2.99-3.18	0.2159	486	0.1863	4236	X-RAY DIFFRACTION	99.66
3.18-3.43	0.2193	461	0.1802	4279	X-RAY DIFFRACTION	99.41
3.43-3.77	0.1881	485	0.1571	4255	X-RAY DIFFRACTION	99.6
3.77-4.32	0.1523	474	0.1375	4269	X-RAY DIFFRACTION	99.73
4.32-5.44	0.1676	479	0.1404	4276	X-RAY DIFFRACTION	99.75
5.44-47.65	0.2002	459	0.1967	4260	X-RAY DIFFRACTION	99.01

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	0.767266952554	0.0627543946124	0.0948682258359	0.201964692452	-0.0276344941338	0.38087965627	-0.119346667123	0.142177254504	-0.286818252734	-0.053445334095	0.00374401565512	0.196819843254	0.000407857099276	-0.131223505938	-2.34083556537E-5	0.339251911219	-0.0011460671807	0.0147076209212	0.219172107432	-0.0224023824372	0.21486127221	-18.6498672343	-1.47918514661	7.42200765163
2	0.883198548852	-0.14242308105	0.231151866486	0.147150311724	-0.228283924023	0.621864773093	0.0485210706666	0.000362118902263	-0.184146865823	-0.250350607724	-0.00904265309875	0.0796632932757	0.0896703595459	-0.0959040905357	4.7694469713E-5	0.228948862114	-0.0290261141321	0.0295862515237	0.191488777322	-0.0101639854092	0.215870527376	-21.4424857081	-2.57570553149	13.2606981581
3	0.756584922254	-0.0204832663336	-0.122993579951	0.295802041924	-0.462950058967	0.781180048415	-0.0945581313411	-0.219442568791	0.311658770056	-0.356387844046	-0.0503923436527	0.197918907159	-0.501254053999	-0.109044409328	-0.00470589941002	0.288271650541	-0.000591093853696	-0.0236230455455	0.230792640931	-0.0468083398533	0.259507983823	-20.0761644681	1.98887775633	19.6293844324
4	0.495157539419	-0.152944900626	0.19768415387	0.402970530015	0.105344225953	0.643231457082	-0.131656886666	0.0179529825316	-0.0701860983723	0.0497106204098	0.112744488108	-0.257575400863	0.0347408323528	0.401396116957	0.000295322520318	0.280670549658	-0.0150587779935	0.0230173731129	0.290091692588	-0.0119764178164	0.248665618494	-19.257825984	-1.89922309368	22.1520655681
5	0.106054714682	0.0695530802065	0.0435053727632	0.174792647367	-0.0568725302419	0.0683971665976	-0.147236181949	0.42569344181	-0.17920382379	-0.401259458478	0.100705483123	-0.637955538983	-0.354817889668	1.28639919831	0.00073129109566	0.382676152068	-0.0604548084262	0.0236287956914	0.541606702079	0.0500869827718	0.291197092219	-8.7450347346	-1.40145667941	8.38755909843
6	0.128577339496	0.00226920948397	-0.00124363088858	0.2138357234	-0.082431093628	0.143663546315	-0.0079304490243	0.229313830972	-0.401890372436	-0.440743478569	-0.0313189576147	-0.184527396711	0.0811071107911	0.123886240593	0.000461238925212	0.33480237384	0.0428926273998	0.00363560139358	0.290727032797	-0.00940841396416	0.287947986059	-11.1386157208	-8.11620771612	17.817356922
7	0.423503359328	-0.150414019039	0.209083568869	0.174915395742	-0.0290019883515	0.316195404927	-0.00313438404571	-0.900355379979	-0.254155018757	0.203721162563	-0.0570468636708	-0.243062224678	0.14064723193	0.0658272430471	-0.00475276358389	0.354085301951	0.0297318780255	0.0110782233561	0.302243122692	0.0252401080725	0.275379415106	-19.0587146603	-6.44865550948	27.6760183312
8	0.44876900291	-0.273399975304	0.179846287077	0.29019347025	-0.33775218666	0.473241739355	0.109146605258	0.169412301918	-0.626798683411	-0.307580637055	0.0189939636556	0.527405756064	0.53818214143	-0.493580590908	0.000650367802965	0.431529374614	-0.0716066214396	-0.0233291584214	0.23219899966	-0.0303451360321	0.406972621605	-33.4424755623	-14.4565494908	13.0982657068
9	1.45546780479	-0.81042327398	-0.548254123981	1.90942754099	-0.666822345399	0.916567585165	-0.0593929502934	0.157402965921	-0.100666780289	-0.351120859709	-0.131640579901	0.287300500657	0.0569522899155	-0.235462093345	-0.000810432652316	0.241442287827	-0.0237031978886	-0.0163169650725	0.23465818888	-0.0340714624552	0.250812693882	-35.4287375015	-5.90062898126	12.6563279753
10	0.469631779	-0.23448272929	-0.0214742071895	0.793596731938	0.122475857204	0.0684809950241	-0.209565283245	0.0631282277024	-0.0452175286908	0.251109289202	0.0789063075717	0.485983666407	-0.194395315758	-0.501426596072	0.00139460185887	0.317873164438	-0.0743944072195	-0.00816818718615	0.470089620161	-0.0705941447497	0.470067634196	-40.2866899971	-6.56154368085	15.4168542019
11	0.0526885652332	-0.155957221366	0.0347510005143	0.387784171137	-0.0800627192162	0.492233961559	-0.0203258425816	0.317360729826	-0.333085202861	0.079897277464	-0.465366106079	0.641650625871	-0.30936414764	-0.46827097951	-0.00970557302864	0.258079258765	-0.00403332436099	-0.0258055604176	0.350061068354	-0.0748156192258	0.394649671406	-42.8513503672	-1.55030969237	13.5778028476
12	1.8602958557	0.304931873621	-1.2550578646	0.104328056316	-0.0621734589211	1.20693535122	-0.0630087561075	-0.196028580968	-0.1096007552	-0.0688071916205	0.0556911045616	0.241560945294	0.19342192601	0.203711770467	-0.237278984473	0.290457339322	-0.341651287943	-0.0991532442258	0.544505094574	-0.482661694475	0.662627071342	-46.475942102	-16.5451459155	7.58444701401
13	0.765074588826	-0.236295581002	-0.458074568566	0.244882057232	0.135255265717	0.747011241773	-0.171445312712	-0.262210048804	0.0778795875156	0.23466010125	0.0164929325151	0.233910643273	0.209404997218	-0.252082836454	0.000321737028874	0.362643929834	-0.0288624943831	0.0210367592405	0.238670641571	-0.00883123035238	0.196454193987	-18.3977985789	1.89079697998	-2.56108263414
14	0.603636293665	-0.139642027209	0.215823193467	0.0665785301351	0.107936464831	0.647979505749	0.151625291216	0.0260292144825	-0.0131382018594	-0.0827960051834	-0.316147053216	0.427820498684	-0.0653258959686	-0.304080663629	0.000141331375732	0.279149034153	-0.000966630467013	-0.00248653172919	0.225838211898	-0.0283666151218	0.228295282407	-20.5437355655	3.33131890526	-8.73369784327
15	1.62845274626	-0.0470759046475	-0.150775138742	1.29742659449	0.0838305122941	1.99426396926	-0.0379714958752	0.0314196741839	-0.0839728244076	0.120144168203	0.0240184181231	-0.1563435817	0.0764678483962	0.29504725796	0.000265889505503	0.292372524096	0.022356626683	-0.0067736363882	0.290037159014	-0.0172283179878	0.277891228085	-15.4486473031	1.15478906393	-12.5990354651
16	0.11263231343	0.129481007069	0.00420992379439	0.295464514417	-0.106383907638	0.906015004932	-0.0760178221837	-0.0072487138044	0.519309904387	0.0482745686169	-0.224305690574	-0.443898200127	-0.188044599834	0.841446444874	0.0015188740195	0.357530689906	-0.0513940480814	0.0358182771628	0.351550623754	0.00522773766022	0.355721358759	-10.4989500425	8.95487298537	-13.5237154157
17	0.275942738748	0.0677656935857	0.149555095697	0.285914781883	0.0601501810842	0.286723966759	-0.145078384036	0.838874113764	0.147251443627	-0.0601379669122	-0.153274515837	-0.424137384973	-0.152175590163	0.0951886453639	-0.0075678958637	0.364515821351	-0.0135124228234	-0.022689014474	0.309421584368	-0.00261206819691	0.343621406905	-18.018080169	5.9197979346	-23.3202936702
18	1.54881256792	1.25426003626	0.120117708245	1.44215582157	-0.349000832051	1.25191743245	0.00786782280604	-0.403568656779	0.457563554943	0.343408498169	-0.305465149724	0.447542046631	-0.191421497968	-0.630575006647	-0.0426427695062	0.318568234761	0.0909061830217	-0.00527437569268	0.415290840365	-0.144994531875	0.406227368501	-33.6296700118	10.2156809136	-8.94938580324
19	0.315383144793	0.270391950003	-0.0502787896075	0.420149067417	0.137282005215	0.167154296891	-0.00721032400186	-0.24718880933	-0.17013441605	-0.14482101485	-0.472199280764	0.353213736966	0.0517976649395	-0.675962062835	-0.000765486076138	0.442827655705	0.107588373589	0.00103360886996	0.68484276179	-0.198900297406	0.576717669391	-39.7822271458	7.70027381528	-11.7090109495
20	0.312855952147	-0.214059074252	-0.20770555391	0.319525040081	-0.119017189818	0.51793943595	0.0493820073629	-0.401264037711	0.471402546194	0.00727315178808	-0.355787951372	0.640281751715	-0.232716213452	-0.771026365715	-0.0161237687653	0.339853937735	0.102304426718	0.0162141037133	0.664688729938	-0.216843721881	0.614970468344	-43.5166568527	8.17804182626	-7.14279525632
21	0.153160980255	-0.0820128896225	-0.187812368424	0.468023393562	0.0242091565957	0.48150152056	0.271857161784	0.0805837585996	-0.564947876333	-0.320213437425	0.190062834832	-0.114627071285	0.282890974685	0.522115091297	-5.32823517496E-5	0.385685267843	-0.0205696456982	-0.0720254978093	0.424034845878	-0.0308178334415	0.511384148626	-30.4759172544	-25.0008882293	-26.8715005244
22	0.611476986169	-0.239207412296	-0.815952330556	1.12469188529	0.252370110523	1.1202038045	0.0612053142763	0.187690566205	-0.224034141438	0.0315640586198	0.0232480262245	-0.155881606616	0.111228235319	0.525076609481	0.000284253020971	0.329684066628	-0.0425254060711	-0.0638199897027	0.336188835912	0.0405927084352	0.327788185761	-30.1842506896	-17.9144910675	-21.2962619783
23	0.137399191198	-0.168179984379	-0.216580651634	0.333133550406	0.257157776759	0.351971886011	0.240012241651	-0.306228699204	-0.312656638364	0.178905627959	-0.0331607770209	0.167635328217	0.223413858622	-0.580337616241	0.00151934618636	0.28537129189	-0.102516150592	-0.0567301505709	0.351318133247	0.0517181079675	0.282541311517	-34.1365535809	-13.1819805198	-18.0329660537
24	0.0848841279428	-0.0999497750528	-0.202760091354	0.244683236453	0.0782215493554	0.415454796073	0.271506899111	-0.0880282606732	-0.326322499755	0.558487263351	-0.0536409385013	-0.142725479683	0.328228292185	-0.286971155963	-0.00011742000546	0.367913320067	-0.0228869620495	-0.043364765599	0.317204225574	0.0564452772684	0.454535539615	-36.5111330975	-26.623200979	-17.4985263899
25	0.751790819038	0.141851802777	-0.288531778088	0.805942375896	0.213755667053	0.269496968837	0.134592904663	0.106560716087	-0.298046671265	0.100559564273	0.0921121965173	0.216095078382	-0.248075126926	0.0821683677164	-0.000701777991811	0.311160702844	0.0161457429751	0.00866177431231	0.361433063068	0.0432735503478	0.292000351907	-38.7428665412	-8.18505455656	-19.8550588415
26	1.04511196938	0.288051360652	-0.576031824013	1.30315261894	0.0887545882389	0.556894224744	-0.00082605794222	0.15582960583	-0.106499196898	-0.09772442854	0.0867954516355	0.0518602963708	-0.125424880374	-0.14137701392	1.02920763716E-5	0.208394818509	-0.0156186425549	-0.0224131165097	0.278231852415	0.000338966169142	0.253090935824	-34.771478792	-9.38736707548	-33.9632693181
27	0.731331854346	0.116964981011	-0.0286984974306	0.532750549807	-0.344003456018	0.252980429516	0.124558051164	0.650720920689	-0.0595652713259	-0.57370578346	-0.0671776266452	-0.171328775125	-0.146429633657	-0.227049201025	0.00155799702862	0.3255710079	0.0450286958456	-0.0185519868804	0.373747160872	-0.037387967554	0.249323435484	-33.6750555918	-7.56716341359	-41.713209255
28	0.899039578402	0.505392200274	0.0305507488592	0.815100141545	-0.644186000044	0.796156282167	-0.146138872707	0.0222395809249	0.177048960752	0.0187197482915	0.0587557364346	-0.194666721181	-0.233561960574	0.482098733302	2.03634758888E-5	0.322129655043	0.0266318355619	0.00637890574903	0.307883937666	0.0143431094082	0.291493718319	-31.5484975797	-2.79621123123	-37.0250738322
29	0.344494050831	0.163362365895	0.113442325998	0.28114620651	0.32219694968	0.440901445914	-0.213430086369	0.244298687735	0.144105454747	0.0675452994007	0.333129768914	0.0726094298058	-0.305903860144	0.14725049232	0.0008741835271	0.249949676795	-0.0348560646209	0.00737619124449	0.311537193887	0.011854220326	0.252228577821	-25.678219785	-3.15369876072	-38.1674541291
30	0.50998996685	-0.112787260615	-0.142161810153	0.212829526413	-0.205297371635	0.5060888182	-0.116512871672	0.717533719699	0.0613230732768	-0.41134229369	-0.0260783894775	-0.0359901071847	0.071002242421	0.209882923872	-0.00021277358227	0.305203770448	0.00400278090822	-0.0470195274991	0.389472239803	0.047790380656	0.288662417695	-39.2946771833	-3.18057797121	-49.4276718438
31	0.325286846638	-0.205311467811	-0.573251852864	1.67005032673	-0.31476775547	1.27589064947	-0.0695964233405	-0.296305251505	-0.314737000091	0.134525584688	0.161516008527	0.131049985321	0.0346272197062	-0.36205996406	-0.000285078356277	0.299168323091	0.00529913824991	-0.021525407284	0.237584024371	0.038281422341	0.309002611483	-61.9902547729	-21.0431418491	-36.2332934759
32	0.51712079316	-0.258433192817	-0.46477063201	0.648959857797	-0.0472781364382	0.630457730095	0.123426944464	0.11601107644	-0.192598351065	-0.253947507502	0.0468874459612	-0.362561370464	0.143384078265	0.42162590777	0.000338702450679	0.295609683275	0.037267732086	-0.0369992780935	0.223122333855	0.00352359189057	0.249497840683	-59.0003396697	-13.6759969651	-42.5764308779
33	0.263343671888	-0.4553253514	-0.322571321206	0.932125912012	0.529620795643	0.839730450723	0.0766423981075	-0.060574537206	-0.0860971009695	-0.0580751431914	0.124305996022	0.0315488541165	0.298168886235	0.252438438986	0.000317708761712	0.41980157084	0.00496925797283	0.0119558369025	0.259641127649	-0.00747432285887	0.372684643244	-55.6939648922	-26.4591883235	-42.5174812446
34	2.55841512299	-0.306764494954	-0.0867928424345	1.9985581699	0.393081248339	2.22667959529	-0.0252257098451	-0.347280154063	-0.00135829861811	0.0498592835084	-0.00401593116949	-0.0110508525961	-0.120125213806	0.0193701499663	0.000419291413595	0.194513500864	-0.0179781818463	0.00444729546678	0.26318316778	-0.00249129109288	0.229860774444	-59.3537907264	-6.26169268084	-27.0709579211
35	0.319027581829	0.122804720967	-0.0283900311779	0.338608330221	0.134722213893	0.23357223968	0.136827245702	-0.757636675868	0.388338810484	0.294588847482	0.0761610066766	-0.415318229163	-0.312675192971	-0.0565543487983	0.00278721095964	0.369764316639	-0.0413297433169	-0.0459364261056	0.63159299111	-0.04841613111	0.343463350357	-53.4307246381	-1.95900806133	-11.1141498154

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 'A' and (resid 1 through 15 )	A	A	1 - 15	1 - 15
2	2	chain 'A' and (resid 16 through 25 )	A	A	16 - 25	16 - 25
3	3	chain 'A' and (resid 26 through 34 )	A	A	26 - 34	26 - 34
4	4	chain 'A' and (resid 35 through 49 )	A	A	35 - 49	35 - 49
5	5	chain 'A' and (resid 50 through 59 )	A	A	50 - 59	50 - 59
6	6	chain 'A' and (resid 60 through 70 )	A	A	60 - 70	60 - 70
7	7	chain 'A' and (resid 71 through 82 )	A	A	71 - 82	71 - 82
8	8	chain 'A' and (resid 83 through 100 )	A	A	83 - 100	83 - 100
9	9	chain 'A' and (resid 101 through 126 )	A	A	101 - 126	101 - 126
10	10	chain 'A' and (resid 127 through 141 )	A	A	127 - 141	127 - 141
11	11	chain 'A' and (resid 142 through 157 )	A	A	142 - 157	142 - 157
12	12	chain 'A' and (resid 158 through 168 )	A	A	158 - 168	158 - 168
13	13	chain 'B' and (resid 1 through 15 )	B	B	1 - 15	1 - 15
14	14	chain 'B' and (resid 16 through 25 )	B	B	16 - 25	16 - 25
15	15	chain 'B' and (resid 26 through 59 )	B	B	26 - 59	26 - 59
16	16	chain 'B' and (resid 60 through 71 )	B	B	60 - 71	60 - 71
17	17	chain 'B' and (resid 72 through 82 )	B	B	72 - 82	72 - 82
18	18	chain 'B' and (resid 83 through 126 )	B	B	83 - 126	83 - 126
19	19	chain 'B' and (resid 127 through 141 )	B	B	127 - 141	127 - 141
20	20	chain 'B' and (resid 142 through 168 )	B	B	142 - 168	142 - 168
21	21	chain 'C' and (resid 1 through 15 )	C	C	1 - 15	1 - 15
22	22	chain 'C' and (resid 16 through 34 )	C	C	16 - 34	16 - 34
23	23	chain 'C' and (resid 35 through 49 )	C	C	35 - 49	35 - 49
24	24	chain 'C' and (resid 50 through 70 )	C	C	50 - 70	50 - 70
25	25	chain 'C' and (resid 71 through 87 )	C	C	71 - 87	71 - 87
26	26	chain 'C' and (resid 88 through 116 )	C	C	88 - 116	88 - 116
27	27	chain 'C' and (resid 117 through 126 )	C	C	117 - 126	117 - 126
28	28	chain 'C' and (resid 127 through 141 )	C	C	127 - 141	127 - 141
29	29	chain 'C' and (resid 142 through 157 )	C	C	142 - 157	142 - 157
30	30	chain 'C' and (resid 158 through 170 )	C	C	158 - 170	158 - 170
31	31	chain 'D' and (resid 1 through 34 )	D	D	1 - 34	1 - 34
32	32	chain 'D' and (resid 35 through 49 )	D	D	35 - 49	35 - 49
33	33	chain 'D' and (resid 50 through 71 )	D	D	50 - 71	50 - 71
34	34	chain 'D' and (resid 72 through 157 )	D	D	72 - 157	72 - 157
35	35	chain 'D' and (resid 158 through 169 )	D	D	158 - 169	158 - 169

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