PDB-8qzi: Crystal structure of PptT-ACP from Mycobacterium tuberculosis

ID or keywords:

Entry

Database: PDB / ID: 8qzi

Title

Crystal structure of PptT-ACP from Mycobacterium tuberculosis

Components

4'-phosphopantetheinyl transferase PptT
Phenolphthiocerol/phthiocerol polyketide synthase subunit C

Keywords

TRANSFERASE

Function / homology

Function and homology information

(phenol)carboxyphthiodiolenone synthase / siderophore metabolic process / phthiocerol biosynthetic process / phenolic phthiocerol biosynthetic process / polyketide synthase complex / Actinobacterium-type cell wall biogenesis / enterobactin synthetase complex / holo-[acyl-carrier-protein] synthase / enterobactin biosynthetic process / siderophore biosynthetic process ...
Similarity search - Function

Enterobactin synthetase-like, component D / 4'-phosphopantetheinyl transferase, N-terminal domain / 4'-phosphopantetheinyl transferase N-terminal domain / Zinc-binding dehydrogenase / : / 4'-phosphopantetheinyl transferase domain / 4'-phosphopantetheinyl transferase domain superfamily / 4'-phosphopantetheinyl transferase superfamily / : / Polyketide synthase dehydratase domain ...
Similarity search - Domain/homology

Biological species

Mycobacterium tuberculosis (bacteria)

Mycobacterium tuberculosis H37Rv (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Gavalda, S. / Mourey, L. / Pedelacq, J.D.

Funding support

France, 1items

Citation

Journal: Acs Catalysis / Year: 2024
Title: Catalytic Cycle of Type II 4'-Phosphopantetheinyl Transferases
Authors: Gavalda, S. / Faille, A. / Fioccola, S. / Nguyen, M.C. / Carivenc, C. / Rottier, K. / Rufin, Y. / Saitta, S. / Czaplicki, G. / Guilhot, C. / Chalut, C. / Brut, M. / Mourey, L. / Pedelacq, J.D.

History

Deposition	Oct 27, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 19, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8qzi.cif.gz	531.2 KB	Display	PDBx/mmCIF format
PDB format	pdb8qzi.ent.gz	367.7 KB	Display	PDB format
PDBx/mmJSON format	8qzi.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	8qzi_validation.pdf.gz	5.9 MB	Display	wwPDB validaton report
Full document	8qzi_full_validation.pdf.gz	5.9 MB	Display
Data in XML	8qzi_validation.xml.gz	48.3 KB	Display
Data in CIF	8qzi_validation.cif.gz	62.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qz/8qzi ftp://data.pdbj.org/pub/pdb/validation_reports/qz/8qzi	HTTPS FTP

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Related structure data

Related structure data	8qzhC 8qzjC 4u89 C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (15) #13 - Jan 2001 Alcohol Dehydrogenase similarity (5) #239 - Nov 2019 Phospholipase A2 similarity (1) #216 - Dec 2017 Biodegradable Plastic similarity (2) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #93 - Sep 2007 Citrate Synthase similarity (1) #32 - Aug 2002 Chaperones similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #70 - Oct 2005 Designer Proteins similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#90 - Jun 2007
Fatty Acid Synthase
similarity (15)
#13 - Jan 2001
Alcohol Dehydrogenase
similarity (5)
#239 - Nov 2019
Phospholipase A2
similarity (1)
#216 - Dec 2017
Biodegradable Plastic
similarity (2)
#146 - Feb 2012
Aminoglycoside Antibiotics
similarity (1)
#93 - Sep 2007
Citrate Synthase
similarity (1)
#32 - Aug 2002
Chaperones
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#39 - Mar 2003
lac Repressor
similarity (1)
#70 - Oct 2005
Designer Proteins
similarity (1)

Deposited unit

A: 4'-phosphopantetheinyl transferase PptT

B: 4'-phosphopantetheinyl transferase PptT

C: 4'-phosphopantetheinyl transferase PptT

D: 4'-phosphopantetheinyl transferase PptT

E: Phenolphthiocerol/phthiocerol polyketide synthase subunit C

F: Phenolphthiocerol/phthiocerol polyketide synthase subunit C

hetero molecules

148 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 4'-phosphopantetheinyl transferase PptT

hetero molecules

defined by author&software
Evidence: NMR relaxation study
27.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: 4'-phosphopantetheinyl transferase PptT

F: Phenolphthiocerol/phthiocerol polyketide synthase subunit C

hetero molecules

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

3

C: 4'-phosphopantetheinyl transferase PptT

E: Phenolphthiocerol/phthiocerol polyketide synthase subunit C

hetero molecules

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

4

D: 4'-phosphopantetheinyl transferase PptT

hetero molecules

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

Unit cell

Length a, b, c (Å)	47.335, 280.843, 47.340
Angle α, β, γ (deg.)	90.000, 92.829, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

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Protein , 2 types, 6 molecules ABCDEF

#1: Protein	4'-phosphopantetheinyl transferase PptT Mass: 26908.865 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Gene: pptT / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: O33336
#2: Protein	Phenolphthiocerol/phthiocerol polyketide synthase subunit C / (Phenol)carboxyphthiodiolenone synthase subunit C / Beta-ketoacyl-acyl-carrier-protein synthase I / ...(Phenol)carboxyphthiodiolenone synthase subunit C / Beta-ketoacyl-acyl-carrier-protein synthase I / Phthiocerol synthesis polyketide synthase type I PpsC Mass: 18568.777 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria) Strain: ATCC 25618 / H37Rv / Gene: ppsC, Rv2933 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: P96202, (phenol)carboxyphthiodiolenone synthase

#1: Protein

4'-phosphopantetheinyl transferase PptT

Mass: 26908.865 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mycobacterium tuberculosis (bacteria) / Gene: pptT / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: O33336

#2: Protein

Phenolphthiocerol/phthiocerol polyketide synthase subunit C / (Phenol)carboxyphthiodiolenone synthase subunit C / Beta-ketoacyl-acyl-carrier-protein synthase I / ...

Mass: 18568.777 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mycobacterium tuberculosis H37Rv (bacteria)
Strain: ATCC 25618 / H37Rv / Gene: ppsC, Rv2933 / Production host:

Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P96202, (phenol)carboxyphthiodiolenone synthase

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Non-polymers , 4 types, 64 molecules

#3: Chemical	ChemComp-COA / COENZYME A Mass: 767.534 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₃₆N₇O₁₆P₃S / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Formula: Mn / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL Mass: 60.095 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O / Feature type: SUBJECT OF INVESTIGATION / Comment: alkaloid*YM
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 50 / 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: 2.42 Å³/Da / Density % sol: 49.19 %
Crystal grow	Temperature: 285 K / Method: vapor diffusion / pH: 7.25 / Details: 0.1 M Hepes 5 % isopropanol 24 % PEG4000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 2 / Wavelength: 0.9791 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Feb 5, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9791 Å / Relative weight: 1
Reflection	Resolution: 2.5→47.28 Å / Num. obs: 42194 / % possible obs: 99.6 % / Redundancy: 3.7 % / B_iso Wilson estimate: 60.25 Å² / CC_1/2: 0.99 / Net I/σ(I): 11.3
Reflection shell	Resolution: 2.5→2.59 Å / Num. unique obs: 4122 / CC_1/2: 0.555

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Processing

Software

Name	Version	Classification
autoPROC		data processing
XDS		data reduction
Coot		model building
PHASER		phasing
PHENIX	1.17.1-3660	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.5→47.28 Å / SU ML: 0.4619 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 27.7444
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2409	3850	4.71 %
R_work	0.1957	77957	-
obs	0.1978	42180	97.14 %

Solvent computation

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

Displacement parameters

B_iso mean: 60.2 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→47.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8184	0	149	50	8383

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0082	8541
X-RAY DIFFRACTION	f_angle_d	1.0363	11702
X-RAY DIFFRACTION	f_chiral_restr	0.0527	1343
X-RAY DIFFRACTION	f_plane_restr	0.0075	1492
X-RAY DIFFRACTION	f_dihedral_angle_d	22.8239	3070

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 (%)
2.5-2.53	0.5041	98	0.434	2681	X-RAY DIFFRACTION	90.91
2.53-2.56	0.3703	163	0.3928	2879	X-RAY DIFFRACTION	98.45
2.56-2.6	0.4036	149	0.3682	2957	X-RAY DIFFRACTION	98.23
2.6-2.64	0.3204	130	0.3487	3001	X-RAY DIFFRACTION	98.21
2.64-2.68	0.3807	130	0.311	2767	X-RAY DIFFRACTION	98.57
2.68-2.72	0.3727	182	0.2999	2983	X-RAY DIFFRACTION	98.78
2.72-2.76	0.2889	129	0.2777	3006	X-RAY DIFFRACTION	98.99
2.76-2.81	0.337	171	0.275	2881	X-RAY DIFFRACTION	98.64
2.81-2.86	0.2884	119	0.27	2927	X-RAY DIFFRACTION	98.8
2.86-2.92	0.3036	157	0.2442	2928	X-RAY DIFFRACTION	98.69
2.92-2.98	0.2905	162	0.2367	3043	X-RAY DIFFRACTION	98.77
2.98-3.04	0.3133	153	0.2489	2787	X-RAY DIFFRACTION	98.72
3.04-3.11	0.3015	146	0.23	3020	X-RAY DIFFRACTION	98.63
3.11-3.19	0.2659	157	0.2431	2839	X-RAY DIFFRACTION	97.88
3.19-3.28	0.2965	139	0.2115	2985	X-RAY DIFFRACTION	98.27
3.28-3.37	0.2725	156	0.2081	2942	X-RAY DIFFRACTION	97.91
3.37-3.48	0.2534	113	0.2074	2846	X-RAY DIFFRACTION	97.62
3.48-3.6	0.2286	152	0.1835	2979	X-RAY DIFFRACTION	97.3
3.6-3.75	0.2308	142	0.189	2760	X-RAY DIFFRACTION	96.89
3.75-3.92	0.2243	135	0.1661	2924	X-RAY DIFFRACTION	96.77
3.92-4.13	0.2194	129	0.1632	2846	X-RAY DIFFRACTION	96.56
4.13-4.38	0.1781	150	0.1473	2886	X-RAY DIFFRACTION	96.29
4.38-4.72	0.2174	129	0.1501	2939	X-RAY DIFFRACTION	95.67
4.72-5.2	0.2183	124	0.1601	2818	X-RAY DIFFRACTION	95.12
5.2-5.95	0.1998	146	0.1741	2828	X-RAY DIFFRACTION	95.38
5.95-7.49	0.2424	149	0.1753	2766	X-RAY DIFFRACTION	95.01
7.49-47.28	0.1713	140	0.1542	2739	X-RAY DIFFRACTION	91.54

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	5.6649986746	3.68986952852	-3.07177584235	4.52827580098	1.30989864934	6.84718262802	-0.729369026942	-0.244721983176	1.28720065084	0.0460868439429	0.0648065277888	0.641856890235	-1.49844279149	-1.13902792012	0.529501754368	1.08404221108	0.36337129587	-0.0545534300797	0.524532364274	-0.124421283144	0.511144236389	-32.6499124989	86.5430558053	40.138027835
2	2.51917148707	0.530778493638	0.781402930192	0.833306863044	0.307898085255	1.72105825648	-0.235113566421	-1.51184532086	-0.698222351795	0.97754149713	0.113837936291	0.159577592407	0.591632554013	0.0739651790322	0.201078975886	1.55774569435	0.363425934695	0.333377605528	0.970630380214	0.263100768512	0.414185466488	-29.0438551437	67.9119768674	54.2649165252
3	6.02689418396	-2.21369042699	-2.0532190084	3.19988547998	1.90047187072	5.54269942611	-0.705830248769	-0.609426739771	-0.599089821333	0.583092435303	0.306265814476	0.671210842189	0.219116876124	-1.05016143032	0.409011382368	1.14795917031	0.20445675371	0.274022592465	0.845443893004	-0.0307461953177	0.418768488337	-34.5054520343	71.4489352826	46.8783705324
4	7.43980795718	-0.0168209111491	-0.314580125472	4.30020809296	1.75106786199	6.88164066246	-0.309318374049	0.176499666208	-0.285629349453	-0.246335495275	0.0219059147773	-0.0680618701045	-0.267612609318	-0.348525995732	0.335957942279	0.916377463207	0.226737846202	-0.0136243319649	0.385444704664	-0.0499977000796	0.248317589843	-24.903874242	75.2720741781	35.635579221
5	5.96426704774	-1.43671053847	2.1373493081	3.756872059	2.14511948365	2.84487748114	-0.501799679842	1.86864550314	0.361035733683	-2.445237949	-0.197228927776	-1.2423778393	-1.38283562244	1.12591501473	0.356640561737	1.64782896352	-0.227898405129	0.40496075283	1.06783814125	0.11210222676	0.799742245208	-12.0603390593	81.6856113656	24.8800852619
6	5.14810922566	-0.215932970838	0.171304294693	2.70241056736	-0.112409063904	5.11883139328	-0.0842824799392	0.936489536857	0.008333923815	-0.865982659356	-0.158408149513	-0.00777488968818	-0.38029251078	-0.562285195131	0.207650419515	1.11982094446	0.240119267665	0.0383837192802	0.655250280939	-0.0833412658041	0.307231586544	-25.7902932618	76.5805265984	27.8445221901
7	6.06743497764	-3.34340589211	-0.168855115331	5.46789076286	-2.03660296511	2.30217717372	0.796690941766	1.07270032126	-1.25170365365	-0.78374001909	-0.000456558306246	0.687761286486	0.799872283426	0.505553209549	0.580256119544	0.481364140536	0.360508339634	-0.0723484938998	0.461857247304	-0.730511432349	1.41234391632	-7.83057331355	17.7306907705	16.8482174158
8	5.41798958905	-1.10622272077	-1.44651069082	2.97319037931	0.375367499302	6.93488201736	0.246982182397	0.717819770184	0.34440418106	-0.50132681226	0.158550550964	-0.977887379044	-0.711140801582	0.806713023831	-0.259494556	0.376647752387	0.00478360126249	0.154544148063	0.672405259748	-0.305853829135	1.05092629071	-0.372941224474	32.7214263366	17.4724255666
9	3.64355948625	-1.95480778434	4.20538388939	6.03198246727	-2.31078521354	4.83099745658	-0.660996437883	0.257893845677	0.187226588522	-0.904099502348	-0.714234840165	0.281791058296	-1.17126852308	-1.76833193988	1.29877448957	0.37902950571	0.11180763209	-0.0612461669159	0.674532993235	-0.249194285659	0.758470268946	-13.5724009876	27.3427381438	16.0114323831
10	5.12832229589	0.892476744311	5.78034328431	9.02973859076	2.9408943984	8.75454918925	0.0249754730652	-1.90896538152	1.30157557792	1.83866987948	0.409072300676	0.680340369794	-0.207424009517	-1.46336062641	-0.226507760608	0.707977783775	0.134236150658	0.270354123707	0.624199680341	-0.152421123042	0.916399709805	-18.7318387459	32.2704271884	37.6089809927
11	4.57612498106	1.26316824619	3.66521535353	0.549974830509	0.937042000513	3.01942769441	0.254617878424	-1.73823900782	-1.82848469831	1.12786377358	0.510224559072	1.54957463453	0.794702240485	-1.98476293174	-0.6517601178	0.874011981186	-0.124809164896	0.308756798485	1.03770571995	0.194817447515	1.61578458886	-24.9921009033	23.549963473	36.3796309252
12	5.06496117837	-0.393073513344	1.18634526003	3.85186969131	-0.197120153577	6.92023239131	0.102636135027	0.439108169232	-0.567685458915	-0.151157716996	-0.190372226826	0.836500338277	0.202486331891	-1.07083219658	0.00571274309252	0.302644859384	0.0614504781802	-0.0207676234155	0.593439251427	-0.23810537771	1.0047515566	-20.5940860692	27.7904509047	23.00802597
13	4.71736939277	0.290695458081	0.587654031312	4.59565358579	-0.756625052321	5.24405765998	0.118824856413	-1.07223183678	1.42317794637	0.653983015481	-0.124422028599	0.244657908056	-1.12779049602	-0.194107861815	0.36264914023	0.559788824982	-0.054553539359	-0.0967745210457	0.711444326104	-0.735639126695	1.70011852734	15.2297060969	17.6923042771	7.92642994616
14	3.01223496877	2.88049278553	-1.21436730279	2.81961686947	-0.847693797873	5.30460060545	0.229293002175	0.18576849912	0.839673406031	0.133226988882	-0.16491930228	-1.29448114697	0.502284904076	0.865640809241	-0.0558257122443	0.30863667877	0.114136837799	-0.0606238818706	0.872883100202	0.143626395646	1.53297396413	29.385272779	-1.1267969129	4.2139490001
15	1.98944177204	0.978268468602	0.227743938246	6.64553467455	3.91398840721	5.84056543033	-0.568963063169	-0.852243660587	0.927622311371	0.0723633619562	0.254524034364	-0.533105521409	-0.353652406134	0.0803024952161	0.266859283222	0.378966788609	0.148645120154	-0.185885188556	0.845985173842	-0.360827295154	1.14122239434	25.3939076402	4.34774005079	5.92493824308
16	6.27409215264	-1.81953720856	0.869905627228	5.71344892059	-0.693231838356	1.19623999341	-0.381730591199	-2.45744572339	0.249730872636	0.641408014321	0.449146349024	-0.344290591041	0.0490354002497	-0.189737293115	-0.0184318612674	0.366014520356	0.167799102064	-0.0347917658691	1.17729665314	-0.272435895813	0.833689233409	16.1944456227	4.72199299	10.533483971
17	9.6487541369	4.08027530582	-0.19243628576	1.99951284964	-1.13702461171	2.32930651367	0.100339690652	1.41900111804	-0.457050436593	-1.97165168095	0.177449548527	0.149102694992	0.794586719655	-0.165575839974	-0.218317328426	0.77036328953	0.14991355385	-0.354069231725	0.338882206668	-0.324818880219	1.19067701304	5.30357883843	1.98585973112	-12.6478116031
18	8.27383881241	-0.773589881665	0.417090933347	3.90995054846	-0.776849288107	3.29446975517	0.264945498094	-0.475469456246	-0.163700526821	-0.614371149437	-0.0726341424472	0.891351555404	0.390836475076	-0.263540661119	-0.121923481715	0.373598877151	0.00573168647735	-0.0909907826657	0.383133656316	-0.200281046408	0.913885921867	1.50809090609	6.13613446079	-3.91618570588
19	4.27162323313	-1.04252242673	-1.39055062718	9.36572237566	-5.29886517897	8.92242330548	-0.0548798012986	-1.25951980053	-1.16718682881	-0.518038567596	0.404700225036	1.31681884175	0.149712488394	-0.568329392796	-0.357334257852	0.346691371288	-0.0808319835404	-0.0155922463161	0.86996866059	-0.0157634207594	1.30269717993	-0.910492783436	2.41988871004	1.64707894232
20	3.26719033498	-0.485120249517	-0.417165576753	6.5788870453	-2.90053543045	3.73648230348	-0.298535246269	-0.471459900575	0.775315051503	-0.292332229974	0.183495241697	0.260944628029	-0.223694724118	-0.360185281215	0.135743544135	0.407518849008	0.0455343900557	-0.0567694282192	0.49666054706	-0.234045435701	1.36067356699	1.1270312827	15.9750552301	-1.08414190334
21	2.01984089976	-1.34308684192	-1.44828442602	2.92046314455	2.0437225211	3.08560799039	-0.299480661911	-2.11978460396	-0.875681643504	0.632069278829	1.0333225911	0.0586807251055	0.370578492243	-0.187856852623	-0.359433604857	0.560920030529	0.252841257803	0.268408519707	1.46391847315	0.2355196504	1.79149490921	-3.2059139805	0.171763214282	14.4281476108
22	9.36984702929	-3.9658047353	0.957592461225	5.57797271719	-0.856874207945	8.42783746009	0.0915316075719	-1.27939638152	0.923708121233	-0.033230604244	0.309876753608	0.0074986115881	-0.453118265785	0.251003141789	-0.29627902233	0.234611238971	-0.016917613962	0.0758167033357	0.550726202043	-0.317736021944	0.929057403649	7.05117839255	13.2873992625	1.32265119319
23	6.25901044979	-5.44796016555	4.86322929916	4.84020220641	-3.54575774131	8.70737127055	-0.474053767125	-1.08414096086	-1.36746740443	0.199108468992	0.85297071233	0.748391047928	1.20487999299	-2.06848506582	-0.150884162068	1.64220685652	-0.490667579489	-0.0420431250606	0.84267719221	0.112898690038	0.533931393016	-6.8290829368	-53.8979472079	-15.4017917903
24	4.44625188252	-2.72538053788	1.32477123732	2.23986672143	1.00750663304	6.03678221973	-0.128794313918	0.76814558692	0.291677696293	-1.31760103856	0.183853140119	-0.0176068473921	0.126457094272	-0.357314116423	-0.0354157587888	1.45597200212	-0.0945324322095	0.011330581967	0.894981382244	0.166057710992	0.399019548702	-3.02739529676	-34.700291488	-29.5778814848
25	1.59768774744	-0.49337194059	0.475373924925	1.59383123	-0.48187087346	4.80187315827	0.171027257311	0.794995927674	0.0368192074256	-0.765978711218	0.550548303178	0.289229317601	1.03302252578	-1.10732295429	0.627236541064	1.35926385205	-0.484236014038	-0.165613409336	1.0580641269	0.227662229858	0.181005045166	-7.57676968194	-39.9619662158	-25.1648396356
26	7.46245793698	5.23312478486	5.24367784077	5.02999896303	4.34766423475	4.43790185554	0.135609524376	-0.789011812043	0.196083421894	-0.313065570705	0.00542197401838	1.67095176105	-1.22383981278	-2.76598769299	-0.166805058203	1.10107554851	0.0477804766843	-0.145421481093	1.67931080339	0.245851283033	0.567050221774	-13.4566076092	-34.1472018365	-16.1064154074
27	2.14502188017	-0.66076199568	0.848177400631	5.02861039482	-2.22519112179	7.84140676731	-0.221682506009	-0.171850033363	0.248641820478	0.531488601636	0.0492796395741	-0.343307964653	-0.108691888926	-0.916140117127	0.0963127036205	0.847309802054	-0.166667768442	0.00731323073533	0.457632880954	0.0110837475176	0.306111476886	2.148162527	-43.2120943942	-7.17897430239
28	4.62840781394	-0.918397071848	-0.734086832887	4.74094322225	-1.3804102374	6.32938715872	0.12999490207	-0.288067887931	0.164364701712	0.976430836936	0.0641404503883	-0.338811596035	-0.214894280507	-1.18460284556	-0.253969616441	1.01710606816	-0.102785885871	-0.0217698805721	0.662107490627	-0.0138110072453	0.274995082964	-0.230083719667	-41.1680210081	-2.76535181421
29	3.99229752337	-1.11606189541	-2.84194543594	2.49972164225	3.02516289103	7.29217226541	0.472823554825	-0.628061208695	0.317432737635	-0.0691197271214	0.105238308871	0.583590031821	-0.951587677326	-1.83604907966	-0.567403238606	1.40555224352	0.0723205154898	0.180210641157	1.174361385	0.149129516303	0.355882129918	-9.40309935708	-41.1700189971	1.84649564023
30	7.88342747723	-0.450732361134	-0.784345464634	3.47809000812	-2.982958894	7.04781939158	-0.115635862722	0.257643666754	-0.369578867455	0.280171564921	0.115917310069	0.0758032587958	0.975153905948	-0.856644269682	0.307294739515	1.26087825878	-0.426415040686	0.155432372588	0.538961134018	-0.0904118588486	0.240865047646	-0.667602687615	-49.4944183119	-7.53476455506
31	2.11134904798	-2.39645546241	-1.8191002414	5.34588785477	-1.25658655195	5.77436404659	0.219452662221	-0.220731701963	0.77518841668	-1.15232611896	-0.0828601148342	-1.85633542871	0.135063147669	0.323347133569	-0.335286873182	0.997737245965	-0.0123866456169	-0.00615752948111	0.5352087442	0.00738969888021	1.50630740828	10.9315867327	-22.9442580422	-14.7895991009
32	8.74912860824	-2.43855617452	3.37745784551	3.61040772513	-5.51207691648	8.43506162523	0.19422187028	-1.34854540097	-0.65032994392	-0.945627490599	-0.52039377846	-0.565947438217	0.815295714733	0.844362377225	0.205849136589	1.1889547564	0.0376107250723	-0.295823885906	1.01914191881	-0.00679030173429	1.35001668573	21.2069575347	-13.2878682269	-6.13161798661
33	7.99416534936	-4.61299432371	-0.294478415141	5.2934399898	5.02053483009	8.94140099943	0.468525583258	-0.0793050116574	-0.990218923318	-0.659545600869	0.0818212180888	-0.0816348580841	0.418599577749	0.158827453518	-0.563891058096	1.14684311986	0.0523564610901	-0.292981444475	0.622414835751	-0.0189594429841	1.24440641638	8.19132443209	-10.0006183992	-11.3745848163
34	8.85949430905	7.79681633206	6.16257955654	7.21139464015	6.0540774385	5.42054147359	0.630236813818	-0.414951211929	-1.2206352253	-1.66515063673	-2.03914136471	0.820049008515	1.3429468164	-0.944264073505	1.19293865549	2.26254626382	-0.0418367722971	-0.438951063421	0.751423285452	-0.0958125916715	1.62916190124	1.12263815118	-14.3077260624	-7.93290502601
35	9.44987463375	-5.30501743266	-7.00958076347	3.11614853355	4.27107028279	6.01508298647	0.106769803521	-4.18703060368	-0.950544222516	0.661117246327	1.78278334756	0.634646188522	1.2876676983	0.114067598923	-1.856301616	0.785284370491	0.138942844696	-0.219955743213	1.32067247352	-0.0106582570202	2.83188913673	9.71112022995	-14.1362668806	0.0374344865405
36	7.85654709461	5.12055594	6.39928010567	4.2639758992	3.41783691687	7.23336301373	1.43645873362	-0.688419119546	-1.74340589978	1.25313618551	-0.514913746645	-1.02586706324	3.42384150452	-1.47564089032	-0.911663229744	1.95329874692	-0.191826766153	-0.0607744586389	0.764204986052	0.0232270961833	1.11520734243	6.81207370042	-23.2145144808	-5.79955774899
37	7.48121644876	-1.35487869724	1.69524315834	7.09048305334	-3.16890284212	5.24212807697	-0.51762581612	-0.126587532591	-1.58257034117	2.43003413636	1.73933199179	-0.604978591768	0.321222639766	0.391099216367	-0.887520421403	1.91299698476	0.208097255385	-0.0209180838627	0.825805956606	-0.258794169812	1.32388863247	-10.8993572691	54.206446171	41.929282883
38	6.60167726885	5.62071445465	-3.21665689337	5.31354134314	-2.72208843793	1.5809137231	0.148627332004	1.33809518166	-1.16800124905	0.775092300145	-0.0874722410584	-1.74164839556	-0.521074465526	0.182102393081	-0.0754878042106	1.05336518341	0.123135732077	0.186507261626	1.02772423106	-0.254144620872	1.65443084167	-5.67837033381	45.5769971938	31.2562730386
39	2.6858954216	2.10351131622	1.21627771885	9.29869779166	-3.54745637326	3.19210036752	-0.27166617251	1.08592914736	-0.535333956277	0.677541727563	0.34603266936	0.945524735508	0.16538781958	-0.497691374652	-0.17257787805	1.22046162231	0.19059341273	0.414725750127	1.03919847003	-0.260965172252	1.64051253417	-16.17414257	49.4547201123	32.8789630458
40	4.61162824551	3.82900548926	0.093135801303	5.81236649775	-4.21966698783	7.0091762068	0.218808205706	-0.533486414586	2.36470363101	2.46667697836	0.363792280805	3.06944291358	-2.56084609837	-2.30646071734	-0.624498558522	2.0587445192	0.542458614164	0.274470394516	1.02764568142	0.104088707486	1.70041051149	-20.1451231763	58.7605543199	33.3957391383

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 24 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 25 through 45 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 46 through 86 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 87 through 133 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 134 through 147 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 148 through 227 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 3 through 24 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 25 through 104 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 105 through 117 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 118 through 131 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 132 through 147 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 148 through 227 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 3 through 24 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 25 through 45 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 46 through 65 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 66 through 117 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 118 through 129 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 130 through 167 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 168 through 182 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 183 through 195 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 196 through 208 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 209 through 227 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 3 through 24 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 25 through 45 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 46 through 76 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 77 through 86 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 87 through 147 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 148 through 187 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 188 through 208 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 209 through 227 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 2061 through 2085 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 2086 through 2104 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 2105 through 2119 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 2120 through 2126 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 2127 through 2133 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 2134 through 2146 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 2058 through 2091 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 2092 through 2110 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 2111 through 2138 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 2139 through 2145 )

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