PDB-7fcn: Crystal strcture of PirA insecticidal protein from Photorhabdus a...

ID or keywords:

Entry

Database: PDB / ID: 7fcn

Title

Crystal strcture of PirA insecticidal protein from Photorhabdus akhurstii

Components

Insecticidal protein

Keywords

TOXIN / Insecticidal protein / single domain / PirA

Function / homology

: / PirA-like / DI(HYDROXYETHYL)ETHER / Chem-PG6 / Insecticidal protein

Function and homology information

Biological species

Photorhabdus akhurstii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.6 Å

Authors

Prashar, A. / Kumar, A. / Kinkar, O. / Hire, R.S. / Makde, R.D.

Citation

Journal: Insect Biochem.Mol.Biol. / Year: 2023
Title: Crystal structures of PirA and PirB toxins from Photorhabdus akhurstii subsp. akhurstii K-1
Authors: Prashar, A. / Kinkar, O.U. / Kumar, A. / Hadapad, A.B. / Makde, R.D. / Hire, R.S.

History

Deposition	Jul 15, 2021	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jul 20, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 25, 2023	Group: Data collection / Database references Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2	Nov 29, 2023	Group: Refinement description / Category: pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fc/7fcn ftp://data.pdbj.org/pub/pdb/validation_reports/fc/7fcn	HTTPS FTP

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Related structure data

Related structure data	7fdpC 3x0tS S: Starting model for refinement 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
Related items in Molecule of the Month	#222 - Jun 2018 Proteins and Nanoparticles similarity (1)

Deposited unit

A: Insecticidal protein

B: Insecticidal protein

C: Insecticidal protein

D: Insecticidal protein

hetero molecules

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

1

A: Insecticidal protein

hetero molecules

defined by author
Evidence: gel filtration, monomer
13.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Insecticidal protein

hetero molecules

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

3

C: Insecticidal protein

hetero molecules

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

4

D: Insecticidal protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	118.775, 118.775, 53.873
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	91
Space group name H-M	P4₁22
Space group name Hall	P4w2c
Symmetry operation	#1: x,y,z #2: -y,x,z+1/4 #3: y,-x,z+3/4 #4: x,-y,-z+1/2 #5: -x,y,-z #6: -x,-y,z+1/2 #7: y,x,-z+3/4 #8: -y,-x,-z+1/4

Components on special symmetry positions

ID	Model	Components
1	1	A-201- PG6
2	1	A-204- NA
3	1	B-202- PEG
4	1	B-212- NA
5	1	D-201- NA
6	1	A-301- HOH
7	1	A-321- HOH
8	1	A-386- HOH
9	1	B-335- HOH
10	1	B-364- HOH
11	1	B-401- HOH
12	1	C-403- HOH
13	1	D-381- HOH
14	1	D-386- HOH
15	1	D-392- HOH
16	1	D-393- HOH
17	1	D-394- HOH

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Insecticidal protein Mass: 13065.579 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Photorhabdus akhurstii (bacteria) / Gene: pirA / Plasmid: pST50Tr / Details (production host): pET3a-based / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): pLysS / References: UniProt: G5DBH3

#1: Protein

Insecticidal protein

Mass: 13065.579 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Photorhabdus akhurstii (bacteria) / Gene: pirA / Plasmid: pST50Tr / Details (production host): pET3a-based / Production host:

Escherichia coli BL21(DE3) (bacteria) / Variant (production host): pLysS / References: UniProt: G5DBH3

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Non-polymers , 6 types, 425 molecules

#2: Chemical	ChemComp-PG6 / 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE Mass: 266.331 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₂H₂₆O₆
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 393 / Source method: isolated from a natural source / Formula: H₂O

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Details

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	Density Matthews: 1.82 Å³/Da / Density % sol: 32.34 %
Crystal grow	Temperature: 293 K / Method: microbatch Details: 0.8 M Potasium sodium tartrate tetrahydrate, 0.1 M Tris-Cl pH 8.5, 0.5 % (w/v) Polyethelene glycol MME

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

RRCAT INDUS-2

/ Beamline: PX-BL21 / Wavelength: 0.9789 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jul 7, 2021 / Details: Mirror

Radiation

Monochromator: Si111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9789 Å / Relative weight: 1

Reflection

Resolution: 1.6→37.56 Å / Num. obs: 51378 / % possible obs: 100 % / Redundancy: 26.1 % / B_iso Wilson estimate: 19.21 Å² / CC_1/2: 1 / R_merge(I) obs: 0.074 / R_pim(I) all: 0.015 / R_rim(I) all: 0.076 / Net I/σ(I): 34.6

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	% possible all
8.76-37.56	19.8	0.018	106.7	385	1	0.004	0.019	99.1
1.6-1.63	26.2	1.353	3	2520	0.857	0.268	1.379	100

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Processing

Software

Name	Version	Classification
XDS		data reduction
Aimless		data scaling
PHASER		phasing
PHENIX		model building
PHENIX	1.19.2_4158	refinement
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3X0T

3x0t

Resolution: 1.6→37.56 Å / SU ML: 0.174 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.8635
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.1939	2555	4.98 %
R_work	0.1659	48782	-
obs	0.1673	51337	99.97 %

Solvent computation

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

Displacement parameters

B_iso mean: 23.81 Å²

Refinement step

Cycle: LAST / Resolution: 1.6→37.56 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3166	0	115	393	3674

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0068	3414
X-RAY DIFFRACTION	f_angle_d	0.8566	4633
X-RAY DIFFRACTION	f_chiral_restr	0.0633	527
X-RAY DIFFRACTION	f_plane_restr	0.0076	576
X-RAY DIFFRACTION	f_dihedral_angle_d	8.7658	493

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 (%)
1.6-1.63	0.3092	147	0.2429	2688	X-RAY DIFFRACTION	100
1.63-1.66	0.257	118	0.2224	2660	X-RAY DIFFRACTION	100
1.66-1.7	0.2587	139	0.2016	2677	X-RAY DIFFRACTION	100
1.7-1.74	0.2115	144	0.1923	2672	X-RAY DIFFRACTION	100
1.74-1.78	0.2356	140	0.1724	2673	X-RAY DIFFRACTION	100
1.78-1.83	0.2195	135	0.1725	2658	X-RAY DIFFRACTION	100
1.83-1.89	0.1884	138	0.1723	2684	X-RAY DIFFRACTION	99.96
1.89-1.95	0.204	153	0.169	2674	X-RAY DIFFRACTION	99.93
1.95-2.02	0.2162	135	0.1604	2676	X-RAY DIFFRACTION	100
2.02-2.1	0.1843	143	0.1506	2686	X-RAY DIFFRACTION	99.96
2.1-2.19	0.1789	124	0.1529	2712	X-RAY DIFFRACTION	99.96
2.19-2.31	0.2155	126	0.1616	2704	X-RAY DIFFRACTION	100
2.31-2.45	0.1846	159	0.1724	2719	X-RAY DIFFRACTION	100
2.45-2.64	0.2006	139	0.1719	2707	X-RAY DIFFRACTION	99.96
2.64-2.91	0.2278	156	0.1747	2729	X-RAY DIFFRACTION	100
2.91-3.33	0.1987	159	0.1556	2738	X-RAY DIFFRACTION	100
3.33-4.19	0.1507	159	0.143	2775	X-RAY DIFFRACTION	100
4.19-37.56	0.1793	141	0.1721	2950	X-RAY DIFFRACTION	99.71

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	4.58758130758	1.63511020248	4.97415577412	1.78855990889	1.97553125994	5.43198876022	-0.500544110085	0.415582793553	0.96997452268	0.242790971038	0.0245569430132	-0.0770882954218	-0.815936643682	0.944676031665	0.603653880163	0.357536907001	-0.108979466268	-0.0750400890913	0.398162143157	0.0467345277841	0.484726416827	-26.5180295158	-41.0100717906	-8.62834198733
2	1.75196695462	3.73849295042	0.611625519443	7.99051586869	1.16799791189	1.84875443949	0.078467577016	0.587161081918	-0.707983774012	0.00701757043516	0.0641532085749	-0.419557665086	0.0352175143431	-0.113721538645	-0.0485208483546	0.126202256159	0.0201554013147	-0.0168524916966	0.172012583664	-0.0353648140013	0.149821367591	-28.3620367782	-51.9892823621	-9.93583680331
3	4.63969592158	-0.498321991078	-0.450072371571	1.34639255639	0.412623136201	1.90236970982	-0.0657286872258	-0.246451732488	0.345678319338	-0.0455812812346	0.0122751781945	0.0115892384951	-0.15537064982	0.063297445223	3.90160212725E-5	0.148379960279	0.0149768881439	-0.0209494025832	0.0875066590374	-0.0237364918978	0.175733288321	-17.1341783707	-45.3026644185	-3.54007581766
4	4.2484008756	-2.16497325018	-0.434106058661	2.04913011997	0.556687654864	1.74809808052	-0.0217443951819	-0.141204206667	-0.0734026979813	0.0314528066071	0.0251666459706	0.0497132369335	-0.0082013577575	-0.0525399751642	0.0215027852077	0.11126850484	-0.00852277031056	-0.0040011478748	0.145588643556	-0.0263678517431	0.116421306965	-19.7761145175	-53.5336447088	-1.71123505229
5	4.41591349515	-0.69506822581	-0.323760174724	4.03186552333	-0.590521792999	1.96173672746	-0.0371843778698	0.0383035271887	-0.294348089445	-0.0911371977314	0.122363406866	-0.54505854079	0.36368501707	0.183974625541	0.100291706886	0.133987046568	0.0128378890566	0.0170692955428	0.180287978163	-0.0312031848429	0.216676267655	-10.4779400439	-59.0810789147	-5.93555991195
6	3.09051884075	0.528894017081	0.597934096411	1.51111591007	0.0508157307655	1.46196338411	-0.0458508710171	-0.223195417571	0.149879080474	0.102409085691	-0.0214988261657	0.0182564896694	-0.0630555065299	-0.078923604633	0.0341661221768	0.119153237722	0.0201463147029	-0.0112979987062	0.150058607134	-0.0365827953823	0.137155508743	-19.587695656	-49.1533091186	0.41375840911
7	7.29248499643	2.14261529926	0.650943760216	3.76017077719	0.297386963833	0.66007003557	-0.0774089803029	-0.010476133632	0.745164121441	-0.0798071504465	-0.04749178238	0.384099034201	-0.171185751642	-0.0876713875807	0.139438146109	0.169007500256	0.0232170742156	-0.00210640710876	0.211012468368	-0.0465449134019	0.201928498886	-30.5437421011	-45.7655785056	-4.80182366244
8	6.85627060624	4.58392312751	2.91106330111	3.26559528359	1.58366556266	1.91408385505	0.0978806512109	-0.487899242819	-0.425706683399	0.444348470365	-0.318843808811	0.501940255669	1.03620513025	-1.07493587903	0.288925728065	0.430730119148	-0.12663052897	0.0754076752694	0.387077291239	-0.0441524662872	0.378964489699	-19.2958580712	-32.6465329893	25.4997968554
9	5.41237154795	5.33551541394	0.577479619864	5.34932878866	0.572048413175	1.78481866373	0.203667176122	-0.0932948120888	0.020917210164	0.332047158457	-0.234071493746	0.00719568528504	0.0664676021257	-0.0421649292826	0.0483501023999	0.176345504592	0.0158051326499	-0.0119476225677	0.109834755877	-0.0194821984698	0.132988674076	-7.82936246156	-31.5806599968	24.6097972583
10	0.0872474427146	-0.220106185618	0.0441699030528	5.74947692872	-0.118775488728	0.805172697716	-0.00114421337428	-0.0501935116508	0.0132257933473	0.0917437790068	0.00345475091631	0.267277241857	0.0968185413801	-0.0712379570165	-0.0125487250743	0.157038322081	-0.00605916181204	0.0237172947945	0.143908047144	-0.00285751583178	0.185921709038	-16.325461773	-46.8955318039	19.2646606205
11	2.65851651048	-2.27016306276	-1.89011139315	4.59714908357	5.27357772434	6.37971336912	0.397807688561	-0.0161208945523	0.941009203951	-0.172682694246	-0.00820834337527	0.203538564285	-0.65979960778	-0.0197495624273	-0.447323964766	0.199650370888	0.0183325999213	0.00155917921614	0.125614098623	0.0014224736443	0.256109012265	-15.0120575365	-21.5958830904	18.6761847635
12	2.99249863007	-1.59018620566	0.136688307643	2.1038965942	-1.62522675689	2.14627521996	0.034257270456	0.0133185959209	-0.115581248409	-0.360895368262	0.0398677561427	-0.14360694189	0.0845845761758	0.0679034970346	-0.0453377884544	0.160546687692	0.00336059647639	-0.00748459302806	0.127074369688	-0.0201840761096	0.153302241307	-8.40030289321	-39.9803430305	15.8757136238
13	2.59668691621	-1.89650013674	0.506242548765	6.34785653899	-2.22885101478	2.24416325164	0.0716322014303	0.0923967409039	-0.283073039512	-0.367099034624	-0.268071855988	-0.51462254624	0.312967343665	0.22409472462	0.182476441034	0.172932331273	0.000596631208342	0.019306539302	0.130299518527	-0.00804471498508	0.25931039042	-5.11479685745	-44.6426516667	16.3682441255
14	0.328380253807	0.591885159488	0.415852442643	2.37051130127	2.16140521927	2.07155540463	-0.0619633362055	0.120276477096	0.22408060874	0.00265871509621	-0.0888766027674	0.728487461692	-0.134009065899	-0.0906059939614	0.119123679346	0.225179771354	0.0337475702991	-0.0236503403747	0.189151950372	0.0020598604812	0.264246321322	-18.687584945	-30.5488423898	11.9570524889
15	1.11718246118	0.436833665342	-0.0055413438602	3.55794359927	1.20171682653	1.24416368284	-0.0229134253394	0.0428238374076	-0.0551151671397	-0.0168958497757	0.00114555368568	-0.0805290588647	0.0149804696437	0.0337913690277	0.0202758471849	0.138412713075	0.00680917868198	0.00451380839827	0.106740938031	-0.00888651544655	0.13162918935	-11.1516367197	-44.9701165569	16.628837248
16	5.7807859043	3.2474613821	-0.395956227643	3.66649256521	-0.821337935697	0.220118477034	0.0473850548866	-0.0610497024412	0.318749880304	0.0612604854224	-0.0341731597258	0.305210499915	-0.0400711812561	-0.0165684023771	0.0147314365227	0.152510379719	-1.90585263474E-5	0.0133438909468	0.114525133381	-0.0173101696787	0.140291718177	-15.0805409367	-28.9643232471	20.8633933863
17	8.81689821036	6.50744200645	-4.80759599317	8.51208095354	-4.79118854752	8.00047620523	-0.210568769931	-0.296727497025	0.321417556609	-0.151951634919	-0.285003875733	-0.486400248231	-0.328697256912	0.884462659585	0.491296435696	0.24271817644	-0.0466513708191	-0.00973228499756	0.297096900147	0.0390598828651	0.349090059005	14.3905073815	-28.5520257118	19.9548930421
18	7.3979965014	5.38289982659	-0.899330009689	4.04793924995	-0.993790372221	1.48697910432	0.0783008262029	0.0113689899441	0.163600999066	0.282785757382	-0.0818090463218	0.24347110435	-0.0486879829916	-0.0234117634363	0.0259509796072	0.167064253485	0.00468828306061	-0.00330260913162	0.113408271324	0.00378995563138	0.142194015835	3.60117863853	-30.4690675533	22.6228853116
19	1.60725952015	-0.905203054562	0.334406030961	6.9227126631	0.434619738281	4.71464611955	0.00720893193657	-0.00756152742575	0.026488694371	0.0618819701809	-0.0985182616067	-0.208300743747	-0.300249400801	0.168824188453	0.0649516812386	0.127103932765	-0.0238780835144	0.00160328673864	0.14768078167	0.000443323559855	0.181742434034	10.0247645643	-9.58333311541	19.5209380645
20	2.0117771286	0.280185492665	-0.650719404519	0.045169808225	-0.188969524138	1.80968743859	0.0793161419472	0.0145097056634	-0.146372509302	-0.581342905919	-0.24108138495	-1.15161785836	0.0533659670794	0.0881644619793	0.105623338632	0.244260716813	0.0546917452642	0.077283743429	0.184295379115	0.0137256039286	0.264307729316	12.05598748	-26.7461263838	11.2048308157
21	8.99872487929	5.67333777778	-4.73494121973	5.23878389212	-4.29005730207	3.51973395818	-0.258520268921	-0.0550579700164	-0.192143428609	-0.721562120545	-0.276661750339	-0.148702749364	0.368346126199	-0.137687579431	0.576857083925	0.243460158599	0.0522366487288	0.0265751798189	0.168908783444	-0.0366589458309	0.219663704784	7.97355537836	-39.0640239486	13.6831192827
22	1.87799748228	-2.23488482351	-0.643676926299	6.03862644032	2.03801362048	1.56776669174	0.0515705983421	0.0885583931416	0.101221707205	-0.244818555247	-0.0608624450702	0.0200459182599	-0.0715182314158	-0.0544567239683	0.0182353678431	0.155391379848	-0.0065633261641	0.00513026288411	0.132680001389	0.00846661981729	0.15276235117	-0.15996490199	-18.117188736	16.4568896633
23	1.04225261025	-1.0637869798	0.452005835864	2.00968792921	-0.452982116967	0.883564009022	-0.0500535905159	0.271954619765	-0.0537749250465	-0.618471269239	0.00636339644479	-0.0545606202451	0.291085620439	-0.0345260118591	0.0679804572497	0.321457872864	0.0310726026446	0.0723919204752	0.224465800721	-0.00411680356669	0.223303073421	9.74696791868	-29.8566167945	7.21980577737
24	0.991856667845	0.92326753149	0.586395352535	5.67293687799	-0.204296402997	0.896020093359	0.0157787165613	0.0806489531263	0.12579220467	-0.177854076918	-0.141256030312	-0.101038160624	-0.0711112116665	0.106243000209	0.11354801139	0.15890483719	0.0147913851591	0.0166380782598	0.153448747258	0.00197577479148	0.191544840694	4.89094199597	-16.0514655444	15.2761798251
25	6.69371613067	3.91268423984	-1.38705355921	8.66169300724	-1.79499959566	1.18915783827	-0.0212465411234	-0.103968475862	-0.624230106734	-0.129910012962	-0.162446080462	-0.747370551027	0.101600699233	0.144338157063	0.216051508428	0.187747856482	0.0123683527775	0.0228858814048	0.147011950046	-0.0180508568673	0.132517163753	8.95730294233	-32.3615646812	16.575145784
26	4.51104679277	-4.48941597546	4.26206300189	4.49714972725	-4.14866485739	4.73708763932	-0.500820711434	-0.104745016892	0.284713352732	0.742107579801	0.091660112384	0.0409661782672	-0.618177034194	-0.164054072472	0.416372788474	0.299850270624	0.0393625528816	0.0347403110424	0.198494490264	-0.0389583788646	0.274814608215	-32.0870318025	-44.0596705224	36.0987305562
27	7.97605448537	-5.71221516625	1.65102637967	4.12575772222	-1.23099623991	2.27513503978	-0.226419121605	-0.503873094051	0.0280221520773	0.0511268616265	0.169505640503	0.175330611572	0.0569108428756	-0.0504443497871	0.010751576962	0.129605659342	0.00955835479381	0.00378913005943	0.214723738935	-0.0255666440292	0.226483191715	-29.931049891	-54.984358273	37.069247248
28	6.15549752514	1.96694608584	-0.430616686968	1.14998193032	-0.259775524976	2.8636896675	0.0988124533717	-0.278023786654	0.645498207724	-0.0623638811462	-0.114901844569	0.446686747442	-0.154328998615	-0.465116626792	0.0248872344376	0.150226959646	0.0304539418091	-0.0229238664621	0.224303579369	-0.0914454774454	0.405169083582	-52.5391468176	-49.2542599603	34.7459520454
29	6.74091943111	2.33207315077	-1.94488691401	2.8104111868	-0.0249616142476	1.94275235675	0.0321710825291	0.151127591388	0.0778416247176	-0.208299109015	-0.0828610846119	0.0612539712662	-0.201921231096	-0.179814249833	0.0229408807045	0.116369443262	0.0353040327812	-0.00711696140654	0.16462908816	-0.0169669639587	0.125430668715	-33.7648829585	-51.1351267529	28.4750400482
30	7.71579228131	2.53120806808	-3.66682852903	1.88215369874	-1.76148273613	2.71817233065	-0.151060988497	0.532157505288	-0.347239304801	-0.208404959987	-0.0247528511948	0.168104042068	0.090920468463	-0.471527574315	0.116063420926	0.147968418625	0.00789858672648	0.00628580878789	0.262842493088	-0.111332226196	0.268944551467	-43.6896280567	-58.9064140322	30.5399608133
31	8.93566145826	2.68035427392	-1.4659037029	2.23795821397	-0.367338008637	2.52211910633	0.170234543451	0.488846845771	0.192102962306	-0.411368314393	0.017299329478	-0.115724280801	-0.199590478634	-0.249665072883	-0.189411159876	0.303653334386	0.0352660961442	0.0272929292261	0.275842627348	0.0356680107749	0.211829675627	-30.4921948552	-46.3236760827	22.7198575624
32	5.68758846262	-0.529507783481	0.678758892822	2.40273198259	-0.241684522704	1.09244535515	0.0892449633854	0.0307695853458	0.258531294567	-0.216036279037	-0.0610986412582	0.263655557163	-0.030140384604	-0.124983657923	-0.0385032477182	0.12179111657	0.0172705623122	-0.0114527464883	0.145587821292	-0.0234004948837	0.16173402226	-44.2155081249	-53.0668769515	30.0827761396
33	6.24416768091	-4.04699090231	0.89817675947	6.63023778253	-0.152422065085	2.34429525943	-0.00458942107521	0.0696376695719	0.61398146204	-0.0756786037264	-0.00670607190435	-0.395234871285	-0.331166201955	-0.0377766102069	-0.0121169125487	0.139420559232	0.00692015352083	0.0447559827625	0.157727556801	-0.0120555555428	0.179339148044	-28.086841419	-48.6754734076	31.972574069

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 39 through 45 )	A	A	39 - 45	1 - 7
2	2	chain 'A' and (resid 46 through 53 )	A	A	46 - 53	8 - 15
3	3	chain 'A' and (resid 54 through 77 )	A	A	54 - 77	16 - 39
4	4	chain 'A' and (resid 78 through 86 )	A	A	78 - 86	40 - 48
5	5	chain 'A' and (resid 87 through 97 )	A	A	87 - 97	49 - 59
6	6	chain 'A' and (resid 98 through 125 )	A	A	98 - 125	60 - 87
7	7	chain 'A' and (resid 126 through 138 )	A	A	126 - 138	88 - 100
8	8	chain 'B' and (resid 39 through 45 )	B	C	39 - 45	1 - 7
9	9	chain 'B' and (resid 46 through 53 )	B	C	46 - 53	8 - 15
10	10	chain 'B' and (resid 54 through 72 )	B	C	54 - 72	16 - 34
11	11	chain 'B' and (resid 73 through 77 )	B	C	73 - 77	35 - 39
12	12	chain 'B' and (resid 78 through 86 )	B	C	78 - 86	40 - 48
13	13	chain 'B' and (resid 87 through 102 )	B	C	87 - 102	49 - 64
14	14	chain 'B' and (resid 103 through 109 )	B	C	103 - 109	65 - 71
15	15	chain 'B' and (resid 110 through 125 )	B	C	110 - 125	72 - 87
16	16	chain 'B' and (resid 126 through 138 )	B	C	126 - 138	88 - 100
17	17	chain 'C' and (resid 39 through 45 )	C	H	39 - 45	1 - 7
18	18	chain 'C' and (resid 46 through 53 )	C	H	46 - 53	8 - 15
19	19	chain 'C' and (resid 54 through 66 )	C	H	54 - 66	16 - 28
20	20	chain 'C' and (resid 67 through 72 )	C	H	67 - 72	29 - 34
21	21	chain 'C' and (resid 73 through 77 )	C	H	73 - 77	35 - 39
22	22	chain 'C' and (resid 78 through 102 )	C	H	78 - 102	40 - 64
23	23	chain 'C' and (resid 103 through 109 )	C	H	103 - 109	65 - 71
24	24	chain 'C' and (resid 110 through 125 )	C	H	110 - 125	72 - 87
25	25	chain 'C' and (resid 126 through 138 )	C	H	126 - 138	88 - 100
26	26	chain 'D' and (resid 39 through 45 )	D	J	39 - 45	1 - 7
27	27	chain 'D' and (resid 46 through 53 )	D	J	46 - 53	8 - 15
28	28	chain 'D' and (resid 54 through 66 )	D	J	54 - 66	16 - 28
29	29	chain 'D' and (resid 67 through 86 )	D	J	67 - 86	29 - 48
30	30	chain 'D' and (resid 87 through 102 )	D	J	87 - 102	49 - 64
31	31	chain 'D' and (resid 103 through 109 )	D	J	103 - 109	65 - 71
32	32	chain 'D' and (resid 110 through 125 )	D	J	110 - 125	72 - 87
33	33	chain 'D' and (resid 126 through 138 )	D	J	126 - 138	88 - 100

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