PDB-6tah: Crystal structure of a Nu-class Glutathione-S-Transferase from Ps...

ID or keywords:

Entry

Database: PDB / ID: 6tah

Title

Crystal structure of a Nu-class Glutathione-S-Transferase from Pseudomonas aeruginosa PACS2 bound to glutathione

Components

(Glutathione S- ...) x 4

Keywords

TRANSFERASE / Nu-class Glutathione-S-Transferase /

Oxidoreductase /

Cytoplasmic protein

Function / homology

Function and homology information

transferase activity
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 1.3 Å

Authors

Feiler, C.G. / Blankenfeldt, W.

Citation

Journal: To Be Published
Title: Structure of nu-class glutathione transferase from Pseudomonas aeruginosa related to YfcG from E. coli
Authors: Ludewig, H. / Blankenfeldt, W. / Feiler, C.G.

History

Deposition	Oct 29, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 16, 2020	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6tah.cif.gz	670.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6tah.ent.gz		Display	PDB format
PDBx/mmJSON format	6tah.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/ta/6tah ftp://data.pdbj.org/pub/pdb/validation_reports/ta/6tah	HTTPS FTP

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Related structure data

Similar structure data	6tum-d 4ecj-d 6x86-2 4gci-d 5h2q-2 3f6d-d 5d1c-1 4q5r-1 6f05-2 1rj7-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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	#212 - Aug 2017 Glutathione Transferases similarity (9) #255 - Mar 2021 Cisplatin and DNA similarity (8)

Deposited unit

AAA: Glutathione S-transferase

B: Glutathione S-transferase

CAA: Glutathione S-transferase

DAA: Glutathione S-transferase

hetero molecules

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

1

AAA: Glutathione S-transferase

CAA: Glutathione S-transferase

hetero molecules

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

2

B: Glutathione S-transferase

DAA: Glutathione S-transferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	84.500, 96.610, 100.810
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

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Glutathione S- ... , 4 types, 4 molecules AAABCAADAA

#1: Protein	Glutathione S-transferase / Mass: 24402.801 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Gene: yfcG_4, NCTC13628_04787 / Plasmid: pOpine / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A485ICL5
#2: Protein	Glutathione S-transferase / Mass: 24245.607 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Gene: yfcG_4, NCTC13628_04787 / Plasmid: pOpine / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A485ICL5
#3: Protein	Glutathione S-transferase / Mass: 23229.541 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Gene: yfcG_4, NCTC13628_04787 / Plasmid: pOpine / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A485ICL5
#4: Protein	Glutathione S-transferase / Mass: 23172.488 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Gene: yfcG_4, NCTC13628_04787 / Plasmid: pOpine / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A485ICL5

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Non-polymers , 4 types, 1181 molecules

#5: Chemical	ChemComp-GDS / OXIDIZED GLUTATHIONE DISULFIDE / Glutathione disulfide Mass: 612.631 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₀H₃₂N₆O₁₂S₂ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1171 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	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: 2.07 Å³/Da / Density % sol: 43.18 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.7 Details: 0.1 M BisTris, 0.1 M sodium potassium tartrate, 18 % PEG 3350 PH range: 6-7

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.91841 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 13, 2012
Radiation	Monochromator: Si111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.91841 Å / Relative weight: 1
Reflection	Resolution: 1.3→45 Å / Num. obs: 201902 / % possible obs: 99.7 % / Redundancy: 4.3 % / B_iso Wilson estimate: 8.72 Å² / CC_1/2: 0.997 / R_pim(I) all: 0.04 / Net I/σ(I): 10.7
Reflection shell	Resolution: 1.3→1.32 Å / Redundancy: 4.2 % / Num. unique obs: 9969 / CC_1/2: 0.792 / R_pim(I) all: 0.295 / % possible all: 100

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Processing

Software

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

Refinement

Method to determine structure:

SAD / Resolution: 1.3→19.75 Å / SU ML: 0.0991 / Cross valid method: FREE R-VALUE / σ(F): 2 / Phase error: 12.0315

	R_factor	Num. reflection	% reflection
R_free	0.14	10019	4.96 %
R_work	0.1199	-	-
obs	0.1209	201902	99.87 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 14.24 Å²

Refinement step

Cycle: LAST / Resolution: 1.3→19.75 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6562	0	186	1171	7919

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0088	7153
X-RAY DIFFRACTION	f_angle_d	1.1044	9733
X-RAY DIFFRACTION	f_chiral_restr	0.076	1026
X-RAY DIFFRACTION	f_plane_restr	0.0086	1294
X-RAY DIFFRACTION	f_dihedral_angle_d	20.5465	1044

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 (%)
1.3-1.31	0.2258	316	0.1952	6362	X-RAY DIFFRACTION	99.93
1.31-1.33	0.2194	338	0.193	6323	X-RAY DIFFRACTION	99.97
1.33-1.35	0.2019	342	0.1889	6342	X-RAY DIFFRACTION	99.99
1.35-1.36	0.2136	340	0.1858	6349	X-RAY DIFFRACTION	99.93
1.36-1.38	0.2158	335	0.1746	6353	X-RAY DIFFRACTION	99.96
1.38-1.4	0.1965	347	0.1776	6312	X-RAY DIFFRACTION	99.97
1.4-1.42	0.1867	357	0.1635	6317	X-RAY DIFFRACTION	99.94
1.42-1.44	0.1845	334	0.1579	6375	X-RAY DIFFRACTION	99.93
1.44-1.46	0.1817	322	0.1552	6335	X-RAY DIFFRACTION	99.92
1.46-1.49	0.1672	304	0.1425	6375	X-RAY DIFFRACTION	99.99
1.49-1.51	0.1459	335	0.1342	6361	X-RAY DIFFRACTION	99.87
1.51-1.54	0.1381	306	0.1255	6387	X-RAY DIFFRACTION	99.96
1.54-1.57	0.1407	327	0.1257	6354	X-RAY DIFFRACTION	99.91
1.57-1.6	0.1402	317	0.1226	6387	X-RAY DIFFRACTION	99.85
1.6-1.64	0.1507	304	0.1162	6377	X-RAY DIFFRACTION	99.93
1.64-1.68	0.135	347	0.1119	6351	X-RAY DIFFRACTION	99.93
1.68-1.72	0.1274	331	0.1091	6386	X-RAY DIFFRACTION	99.85
1.72-1.76	0.1338	348	0.1083	6363	X-RAY DIFFRACTION	99.91
1.76-1.82	0.1198	341	0.1076	6359	X-RAY DIFFRACTION	99.81
1.82-1.87	0.1269	334	0.1093	6387	X-RAY DIFFRACTION	99.75
1.87-1.94	0.1326	353	0.1076	6381	X-RAY DIFFRACTION	99.84
1.94-2.02	0.1346	327	0.1074	6389	X-RAY DIFFRACTION	99.97
2.02-2.11	0.1134	328	0.0979	6437	X-RAY DIFFRACTION	99.97
2.11-2.22	0.123	327	0.0976	6426	X-RAY DIFFRACTION	99.97
2.22-2.36	0.1164	330	0.0959	6454	X-RAY DIFFRACTION	99.97
2.36-2.54	0.1314	312	0.1012	6487	X-RAY DIFFRACTION	99.94
2.54-2.8	0.1341	386	0.1059	6419	X-RAY DIFFRACTION	99.99
2.8-3.2	0.1274	339	0.1099	6489	X-RAY DIFFRACTION	99.91
3.2-4.03	0.1163	361	0.1052	6537	X-RAY DIFFRACTION	99.74
4.03-19.75	0.145	331	0.1322	6709	X-RAY DIFFRACTION	98.77

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	1.80227278623	-0.633905429839	-0.0317583701356	1.01413525207	0.0121621684711	2.31838952824	0.00853736936892	0.0786167875866	0.0865171717623	-0.111580788526	0.0173115421266	0.0300203714354	-0.181931612388	-0.0420649486106	-0.0322150356126	0.0776594709337	-0.0124239199957	0.0144526192332	0.0416297433257	-0.000878709483453	0.0736978692035	2.66599447023	32.2989514119	-4.44839483371
2	1.63881958911	0.433304393123	-0.0513751535233	5.50842816456	-0.775616691288	1.17693489038	0.144190106944	-0.0317886763808	0.537447626242	0.0640889892194	-0.0785704017977	0.323615744278	-0.438005115506	-0.295564740155	0.0361820897077	0.157471709049	0.0633133405468	0.0136648525109	0.11576118178	-0.0180766018323	0.18819390602	-11.3745152971	38.8631452874	3.28889189476
3	2.17908561912	-0.229920979759	-0.875238964363	1.58888209951	0.823914597812	2.76131963639	0.00257557734925	0.182818375992	-0.0014224155607	-0.13936561336	-0.0549692594259	0.0994798575116	-0.0269552290209	-0.26708805434	0.0379620425476	0.0764488720051	0.00442595292031	-0.0078247657824	0.0658320134954	0.00313942833167	0.0711359420252	-7.21412072956	26.6641111439	-2.17975712603
4	2.47241899926	-1.12208929079	-0.690718233538	0.957699909939	0.246609742424	1.05737488867	-0.0704779730783	0.122598141049	-0.10823250932	-0.0868610124096	0.0295543920504	0.0156971489265	0.138742208821	0.0121611806639	-0.015436241089	0.0880330630177	-0.00985839780399	0.022514197311	0.0507125788468	-0.0152844923649	0.0572048053407	6.38985438656	19.1899001218	-2.87766327309
5	1.07807236157	-0.462057572295	-0.387352144758	2.69523482593	1.50572151045	1.94627656504	-0.0170015513918	-0.0515145826322	-0.0486991994515	-0.131918747031	0.0142557799417	-0.158283347974	0.0824324039718	0.0957503096879	-0.0385915753383	0.0561342738856	0.0125810869691	0.0318234477404	0.058083071689	0.00748903322237	0.067382348138	8.85023614246	16.8297260199	8.33608894912
6	1.94822182017	-1.28478860439	-1.08043227994	1.69381166304	0.991522606272	1.40995690572	-0.0180171396161	-0.152225426441	0.1558947898	0.0908767128229	0.063577391342	-0.0676957805304	-0.0645768560197	0.152680822998	-0.0360073229652	0.0780888264402	-0.00537933633386	0.0105639501219	0.101319999657	-0.0247068140434	0.0720884603494	6.5584592563	32.7234683703	22.1322278141
7	2.00693343356	-0.579501214995	-0.236246967636	2.21396941976	0.669797440645	1.96843714389	0.00404465369977	-0.094660681432	0.022885213599	-0.059573223141	0.037151449524	-0.100127263896	-0.0465173820958	0.200748234292	-0.0028961480862	0.045056207513	-0.0145157908151	0.0200820830078	0.0759083831719	-0.0107587590721	0.0546230008915	14.6535483406	26.9052655063	7.21188932645
8	0.820385948557	-0.194452655729	-0.684182765173	1.1165022111	0.449248266779	2.49692136497	0.0341233285648	-0.197475061268	0.111994919902	0.0541049456039	0.0204011076901	-0.0754152125927	-0.225687125093	0.265640835086	-0.0487149591413	0.0929239997524	-0.0322839082466	0.00329271117071	0.153080327188	-0.0406974860894	0.108519644919	18.3418376706	33.5692334878	14.1250530734
9	1.55814927221	-0.628561466418	-0.0113572314395	1.09824976233	0.0209480811931	1.08042023157	0.0533854927789	-0.141619421883	0.299685359049	0.10210760417	0.00147122643503	0.0546947627818	-0.219518359594	-0.0324547036966	-0.0331009690566	0.113103655053	-0.00383446507015	0.0349530126276	0.075298190397	-0.0242502765299	0.141503850199	9.89223686923	38.5804808293	1.06717238911
10	3.59220616722	-0.15646827932	-1.61943398154	2.53670598699	-0.25998573307	6.13883696323	0.01660729098	-0.461733805594	0.0554946302238	0.412187411527	0.144410005584	0.0190007482567	0.134210481144	0.0147066123577	-0.184172971223	0.131322239113	0.00191898650596	-0.0187248830653	0.108876931672	0.020925373047	0.0914802755015	-0.0451150674939	63.7353470957	5.75978535195
11	1.43868089891	0.500033690015	0.79681729853	1.71594929854	0.0754000231343	2.10287384956	0.0988690952457	-0.11213412217	-0.142352369762	0.102106025233	-0.00418352389387	-0.00287390989464	0.173058614195	0.00649094414662	-0.0809570551542	0.0736489028692	0.00824644563565	-0.018193033935	0.0882805875902	0.0224827982555	0.0765710468642	6.02517929246	64.164892817	2.24799833013
12	1.5968167468	0.559806373547	0.530412888006	3.45964616847	-0.453742031186	1.36163319654	0.127296065444	-0.0715048893364	-0.478762947211	-0.048549367523	0.0127662755218	0.348151631045	0.578449478042	-0.359350143227	0.322845742952	0.211066088993	-0.139690016725	-0.04313273162	0.148788769452	0.0398476686826	0.196169633714	-10.4880346993	58.0620583401	-4.47090278184
13	1.11458424518	-0.0198792383248	-0.373273108269	1.15272709789	0.0618877013195	1.43865158678	0.0582417938575	-0.160527325622	-0.0370772227894	0.132857943102	-0.0500366346212	0.084350813388	0.119856091482	-0.128053216809	0.00842695660102	0.0672119045631	-0.0287629948537	0.00381458699197	0.089944526551	0.0167479101419	0.0653329947378	-6.23483843944	69.6180071542	2.05904137773
14	0.878824053989	-0.059266113727	-0.0898475932319	0.465856728154	-0.0737240469772	1.01609900778	0.0377847324973	-0.0802379467348	0.0737696927907	0.0934283634168	-0.0388435344896	-0.0506246395706	-0.0825724025723	0.123309078097	-0.0101664045621	0.0616662943397	-0.024476265023	-0.0114566595999	0.0702561317177	0.00327955827093	0.0611705378615	8.54442999095	78.817755184	-2.62106167277
15	2.0515780515	0.907156695918	0.693546014526	1.36103381609	0.282907024647	1.4801926437	0.07009960414	0.134481015118	-0.195054875126	-0.186369371039	-0.0657899424632	-0.0714924742403	0.224488081555	0.197119666802	-0.0460672421944	0.109067695879	0.0473739399378	-0.0137958189984	0.0903482573235	-0.00739612510067	0.0724914404257	6.79142492425	65.8818526486	-23.0908027463
16	1.96751961532	0.124593526592	0.386020215562	1.38577217602	0.473954919401	2.29352502033	0.0523877331018	0.0855103101625	-0.0360607897696	0.0202793250701	-0.0431738389933	-0.0822634206904	0.160939663306	0.257975189026	-0.0324278671586	0.0512867556173	0.0282750586178	-0.013379819083	0.103729980687	0.0245501793483	0.0616886119364	14.5125209743	68.2788930098	-9.60432627276
17	0.312214888679	-0.0368456271443	0.148136399923	0.274994025157	-0.399138211555	1.43337323534	0.0785890222674	0.120096475579	-0.0777461649317	-0.103047852036	-0.108344379621	-0.0750026758863	0.194730715898	0.291614124921	0.0349146595452	0.0866958773672	0.045662424866	-0.0121237843409	0.16572635154	0.0135743849562	0.100619722481	18.8980565005	63.787358777	-9.08999219631
18	1.39867914778	-0.0163051536936	1.75012750223	1.63028940011	0.664118306888	5.29612473242	0.199675514639	0.283227423997	-0.458529949288	-0.531191829079	-0.178163231682	0.049719769777	0.430535548259	-0.114956340164	-0.0770553442189	0.303577440033	0.00492855952327	-0.0387715548136	0.207068873905	-0.0380413464741	0.270568736874	4.08988684955	53.5520683754	-7.87463964591
19	1.26331199141	-0.0415101695951	1.00649859887	2.59012091399	0.208109255661	0.8265480306	-0.122013085558	-0.109740330137	-0.202675045356	-0.0157014063043	0.0922819861873	-0.243898748658	0.313983453099	0.206259112981	-0.024641267949	0.146050178873	0.044639766269	0.0569008212953	0.0913510562725	0.0421885201076	0.130156066301	6.26583130907	2.15382838222	19.5919444057
20	1.45404361073	-0.0741198445504	0.699477337378	1.49979130864	-0.297340967899	1.03525625765	-0.0726331073932	-0.0877947794647	-0.232087604935	0.0280356067654	0.0592301486751	-0.0246113541944	0.183803821928	0.00700528413784	-0.0240669893364	0.0981583558066	0.00585632071352	0.0431131181786	0.0548774972829	0.0141228691779	0.110775205837	-0.612957970114	3.25544194851	17.5858761593
21	4.05547549364	1.54818010391	-1.52663094555	2.56710315547	-0.167253930393	3.70714620562	0.0389814948231	-0.376377929524	-0.0227686163214	0.52286160051	0.00477742078433	-0.180327413572	-0.259767998754	0.145392976758	0.0068876342212	0.168650445242	0.0651852575487	-0.017613884765	0.189234070581	0.0253025608951	0.108076238525	11.5213509374	11.6705134501	29.4009476261
22	2.25274120888	0.814301797228	1.86712464907	2.92923088452	-0.168406114381	2.19784404856	0.00906540813328	-0.0863475324417	-0.0468200610594	-0.0182715275756	-0.0399553400423	-0.149019016004	-0.0218030831931	0.161390066692	-0.0084714228397	0.0835131670547	0.0384066331182	0.019155637291	0.091523297523	0.0116250034749	0.0868046542958	11.7196447064	13.4817979388	20.3735297234
23	1.33134592271	-0.886994265709	-0.368327153923	2.46002286131	0.653837396816	0.773128736494	-0.0419081110892	-0.0368260151563	-0.261968473481	-0.225160514811	-0.0895462853643	-0.30260752402	0.349390016651	0.266908772515	-0.04437866052	0.132791394099	0.120373293006	0.080588411548	0.0533608266028	0.0255530370469	0.16312406379	11.8479642341	5.34091967811	12.818061237
24	0.774077121082	0.230863879201	0.716080252921	1.21681953731	0.788784344174	1.14827752888	-0.0646244393061	0.0749177564227	-0.105102421886	-0.187791479345	0.000811294785197	-0.0563253589721	0.202031262857	0.0446694492981	0.0279372710683	0.134259476705	0.00429118172353	0.0492101140918	0.0513926550422	-0.006411458876	0.0966575412605	0.353293061342	7.13626097912	5.21693763785
25	1.36105917474	0.266888255987	0.0767165647519	2.11009115378	1.43634641419	5.52562621745	-0.0411897036773	0.0571521535192	-0.0122564956589	-0.160465887678	-0.00294842287498	0.0385956072311	0.100359150556	-0.0835281603669	0.0102437720308	0.0611075188705	0.00151329242453	0.00977867418439	0.0239339791132	-0.00472403987196	0.0626927299561	-4.81257089517	17.6262753616	4.21087459914
26	0.727742054174	0.307166259746	0.467352623001	0.976072264231	0.698347994088	1.5932243689	-0.0159442039009	-0.119539658474	0.0301920958279	0.0597206960114	-0.00473059105606	0.0524162025591	-0.0591822824251	-0.06514503414	0.0125893009924	0.0538346519556	0.0163415416221	0.0135154951392	0.0668655907547	-0.0133642195135	0.0597497031606	-9.81744149423	26.3903189877	22.1966568287
27	1.14920396986	-0.355486568	0.371367129939	1.73476152304	0.426529243944	1.97661037341	-0.0359235892155	-0.0589222244979	-0.0512122862702	0.0951668877796	0.0138336239262	0.0815970227539	0.174597416671	-0.069624977992	0.0321724623312	0.0444746136747	-0.00564574130566	0.0215367257906	0.0417433195868	0.000404465865365	0.067297095816	-11.5495578527	13.2858418959	15.7404915735
28	0.861827231552	0.113701750832	-0.173512679632	2.73138717288	2.27106959442	1.99934543278	-0.0523472553957	-0.0898971840452	-0.0196752134166	0.10637612522	-0.04973683518	0.0968164863757	0.0775972881328	-0.0892190081848	0.0930933472107	0.0410919011189	-0.000515450245316	0.0123250507471	0.0902665621785	0.00260607626938	0.0907098989947	-19.5079154091	15.1317406903	16.6998700485
29	5.34919495802	1.16689229866	1.53122392203	3.17416609246	1.25123629531	1.64400248663	0.159422839644	-0.442690993263	-0.39087109339	0.184293954177	-0.0631524492846	-0.00567748978639	0.395252252261	-0.0332170478701	-0.104959490138	0.115561086449	0.001061021612	0.0389333440123	0.106723867789	0.0512365368966	0.146086626403	-8.96405910476	1.6759935542	21.0430507617
30	6.01420676764	1.90325374996	1.04100419105	2.53047115615	0.83198897887	4.78831161605	-0.0691999096342	-0.138911729623	0.415206575279	0.0080519927328	-0.0173212729813	-0.115022930961	-0.663192396549	0.141125825699	0.10936877728	0.183577980027	-0.00653749955934	-0.00849099671299	0.0846561670429	0.0474883457061	0.155679159788	6.01268619875	96.0801999492	-17.8166724794
31	0.689466595398	-0.246720028605	0.345269210863	0.463611796743	0.106109357406	0.320920045603	0.0288158513782	0.141057152324	0.259110446861	0.0060644783443	0.0188225812535	0.0820840676738	-0.308822601377	0.0508590194899	0.0569117219572	0.156117106775	-0.0103117032932	0.0406075814781	0.0467881406736	0.0281154545288	0.150499988515	-0.110026849652	94.6704498047	-15.9742804846
32	0.812645027624	0.154469611944	-0.570269625493	2.20655243077	-0.545434946895	2.57180427318	0.119951167181	0.360857390082	0.133867554973	-0.179274424297	-0.0712026459725	-0.22687058545	0.0741284311736	0.239643776114	0.0162213962416	0.0980237297233	0.00115291765067	0.0286708618234	0.162321310836	0.0424998875871	0.11344343057	11.4505938531	86.1908218713	-25.2895088873
33	0.424001548001	-0.0658497116551	0.137151756694	0.626769875385	0.0236511539734	0.562519683408	0.10412311708	-0.0603638817526	0.202347760272	0.0950573892363	-0.0596036157875	-0.0686382607748	-0.401346369478	0.151922953926	-0.0032251991342	0.152636101336	-0.0538070896091	0.0124701964459	0.0643240600818	-0.00476945565688	0.125100431422	5.95901192011	90.9695261289	-7.25099922343
34	1.11857820869	0.0130103032922	0.680952920166	1.2297707508	0.905807525798	6.05124351578	0.0623695706092	-0.0814567656367	0.0266597416323	0.0710369359163	-0.0520690176099	0.024470063981	-0.148081172603	-0.143087576912	0.00511222608598	0.0432706400365	-0.0100608904666	0.00567220428267	0.0277728042162	0.00162418899984	0.0618787493415	-3.96628718202	79.2340114004	-3.54735494641
35	0.872884792716	-0.217973788149	-0.722841336067	1.19895502651	0.603795399222	4.36247345656	0.0406925771043	0.107610678129	0.0252411987778	-0.0761899946224	-0.0167068076827	-0.057730433046	0.0904273847422	-0.132781034985	0.000580817748105	0.0478624747648	0.00867813358571	-0.00337605848086	0.0595251233736	0.00565172888937	0.0531412922619	-5.29791472676	72.6113064696	-28.3153834742
36	1.10325545296	-0.949437730716	-1.86132866776	1.54816140129	1.48396722841	3.25832101371	0.0133637744047	0.0454183943139	0.00480135066603	-0.0168224337989	-0.028254352111	0.0732031887957	0.104828922379	-0.207908207455	0.0384886214356	0.0408446740032	-0.0125129977761	-0.0119246975371	0.0832683231206	0.00724430666656	0.0590024591568	-13.2324164851	71.3781153586	-16.9370540712
37	0.785910126037	0.209478893483	-0.0132005405465	0.88971733864	0.450655963619	1.67080228766	0.0527859775945	0.0290651594972	0.0785511938005	-0.039992025355	-0.0150366126099	0.0628057788337	-0.186227622941	-0.135982841322	-0.0189677762639	0.0560702268952	0.0226327793849	0.0077665826171	0.059822596032	0.0125793717374	0.0772690329612	-10.857295641	84.4450635351	-13.9573166713
38	1.3562421626	-1.10886899332	-1.2606892882	2.03534799372	1.72961453196	2.03040485253	0.0978685326367	0.20759919764	0.0675379173551	-0.189951738511	-0.151419887068	0.100441472457	-0.0867180752795	-0.325264508995	0.0536022248247	0.0655523452154	0.0311752538285	-0.00538514367583	0.1624050227	0.024930711469	0.0933139519555	-19.1457819446	82.2575992818	-15.3261886779
39	3.64035713883	-1.0802870201	-0.296048183051	2.63626015103	-0.0738768257374	1.21047002425	0.218629020255	0.271161451427	0.420657517172	-0.0253088887729	-0.0263722340348	0.113496027565	-0.400087543429	-0.182588706379	0.000560285089382	0.147116880564	0.0400814857381	0.0315914231047	0.09424307511	0.0598890139657	0.186969593013	-8.9723012816	96.1739908771	-18.4647988801

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'AAA' and (resid -1 through 30 )
2	X-RAY DIFFRACTION	2	chain 'AAA' and (resid 31 through 44 )
3	X-RAY DIFFRACTION	3	chain 'AAA' and (resid 45 through 67 )
4	X-RAY DIFFRACTION	4	chain 'AAA' and (resid 68 through 86 )
5	X-RAY DIFFRACTION	5	chain 'AAA' and (resid 87 through 102 )
6	X-RAY DIFFRACTION	6	chain 'AAA' and (resid 103 through 145 )
7	X-RAY DIFFRACTION	7	chain 'AAA' and (resid 146 through 167 )
8	X-RAY DIFFRACTION	8	chain 'AAA' and (resid 168 through 189 )
9	X-RAY DIFFRACTION	9	chain 'AAA' and (resid 190 through 212 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid -1 through 9 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 10 through 30 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 31 through 44 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 45 through 67 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 68 through 102 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 103 through 145 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 146 through 171 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 172 through 199 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 200 through 211 )
19	X-RAY DIFFRACTION	19	chain 'CAA' and (resid -1 through 9 )
20	X-RAY DIFFRACTION	20	chain 'CAA' and (resid 10 through 30 )
21	X-RAY DIFFRACTION	21	chain 'CAA' and (resid 31 through 44 )
22	X-RAY DIFFRACTION	22	chain 'CAA' and (resid 45 through 53 )
23	X-RAY DIFFRACTION	23	chain 'CAA' and (resid 54 through 67 )
24	X-RAY DIFFRACTION	24	chain 'CAA' and (resid 68 through 86 )
25	X-RAY DIFFRACTION	25	chain 'CAA' and (resid 87 through 102 )
26	X-RAY DIFFRACTION	26	chain 'CAA' and (resid 103 through 146 )
27	X-RAY DIFFRACTION	27	chain 'CAA' and (resid 147 through 171 )
28	X-RAY DIFFRACTION	28	chain 'CAA' and (resid 172 through 189 )
29	X-RAY DIFFRACTION	29	chain 'CAA' and (resid 190 through 202 )
30	X-RAY DIFFRACTION	30	chain 'DAA' and (resid 0 through 9 )
31	X-RAY DIFFRACTION	31	chain 'DAA' and (resid 10 through 30 )
32	X-RAY DIFFRACTION	32	chain 'DAA' and (resid 31 through 53 )
33	X-RAY DIFFRACTION	33	chain 'DAA' and (resid 54 through 86 )
34	X-RAY DIFFRACTION	34	chain 'DAA' and (resid 87 through 102 )
35	X-RAY DIFFRACTION	35	chain 'DAA' and (resid 103 through 122 )
36	X-RAY DIFFRACTION	36	chain 'DAA' and (resid 123 through 146 )
37	X-RAY DIFFRACTION	37	chain 'DAA' and (resid 147 through 171 )
38	X-RAY DIFFRACTION	38	chain 'DAA' and (resid 172 through 189 )
39	X-RAY DIFFRACTION	39	chain 'DAA' and (resid 190 through 202 )

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