PDB-8qzj: Crystal structure of PptT-ADP from Mycobacterium tuberculosis

ID or keywords:

Entry

Database: PDB / ID: 8qzj

Title

Crystal structure of PptT-ADP from Mycobacterium tuberculosis

Components

4'-phosphopantetheinyl transferase PptT

Keywords

TRANSFERASE

Function / homology

Function and homology information

siderophore metabolic process / enterobactin synthetase complex / holo-[acyl-carrier-protein] synthase / enterobactin biosynthetic process / siderophore biosynthetic process / holo-[acyl-carrier-protein] synthase activity / magnesium ion binding / plasma membrane
Similarity search - Function

Biological species

Mycobacterium tuberculosis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 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	8qzj.cif.gz	636.1 KB	Display	PDBx/mmCIF format
PDB format	pdb8qzj.ent.gz	441.7 KB	Display	PDB format
PDBx/mmJSON format	8qzj.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/qz/8qzj ftp://data.pdbj.org/pub/pdb/validation_reports/qz/8qzj	HTTPS FTP

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Related structure data

Related structure data	8qzhC 8qziC 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	#116 - Aug 2009 Sulfotransferases similarity (1)

Deposited unit

A: 4'-phosphopantetheinyl transferase PptT

B: 4'-phosphopantetheinyl transferase PptT

C: 4'-phosphopantetheinyl transferase PptT

D: 4'-phosphopantetheinyl transferase PptT

hetero molecules

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

1

A: 4'-phosphopantetheinyl transferase PptT

hetero molecules

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

2

B: 4'-phosphopantetheinyl transferase PptT

hetero molecules

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

3

C: 4'-phosphopantetheinyl transferase PptT

hetero molecules

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

4

D: 4'-phosphopantetheinyl transferase PptT

hetero molecules

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

Unit cell

Length a, b, c (Å)	65.860, 68.792, 210.063
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁
Space group name Hall	P22ab(z,x,y)
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y+1/2,-z+1/2 #4: -x,-y+1/2,z+1/2

Components on special symmetry positions

ID	Model	Components
1	1	C-412- HOH
2	1	D-491- HOH

#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: Chemical	ChemComp-A3P / ADENOSINE-3'-5'-DIPHOSPHATE Type: RNA linking / Mass: 427.201 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mn / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 518 / Source method: isolated from a natural source / Formula: H₂O
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: 2.21 Å³/Da / Density % sol: 44.36 %
Crystal grow	Temperature: 285 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 0.1 M HEPES 20 %w/v PEG 4K 10 %v/v 2-Propanol

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.97954 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 18, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97954 Å / Relative weight: 1
Reflection	Resolution: 2→47.97 Å / Num. obs: 64995 / % possible obs: 97 % / Redundancy: 3.8 % / B_iso Wilson estimate: 33.45 Å² / CC_1/2: 0.995 / Net I/σ(I): 7
Reflection shell	Resolution: 2→2.071 Å / Num. unique obs: 6436 / CC_1/2: 0.41

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
autoPROC		data processing
XDS		data reduction
Coot		model building
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2→47.97 Å / SU ML: 0.3023 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 28.4076
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2677	3084	2.65 %
R_work	0.2189	113427	-
obs	0.216	63507	93.51 %

Solvent computation

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

Displacement parameters

B_iso mean: 45.3 Å²

Refinement step

Cycle: LAST / Resolution: 2→47.97 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6859	0	116	518	7493

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0028	7159
X-RAY DIFFRACTION	f_angle_d	0.6961	9808
X-RAY DIFFRACTION	f_chiral_restr	0.044	1112
X-RAY DIFFRACTION	f_plane_restr	0.0044	1245
X-RAY DIFFRACTION	f_dihedral_angle_d	15.7784	2562

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 (%)
2-2.03	0.3658	168	0.3385	5292	X-RAY DIFFRACTION	96.47
2.03-2.06	0.3785	116	0.3222	5355	X-RAY DIFFRACTION	96.47
2.06-2.1	0.3223	150	0.309	5277	X-RAY DIFFRACTION	96.33
2.1-2.14	0.3211	154	0.302	5293	X-RAY DIFFRACTION	96.27
2.14-2.18	0.3211	134	0.2992	5352	X-RAY DIFFRACTION	95.74
2.18-2.22	0.4157	131	0.3731	4572	X-RAY DIFFRACTION	84.06
2.22-2.27	0.6498	86	0.5013	3266	X-RAY DIFFRACTION	58.41
2.27-2.33	0.5015	136	0.3695	4738	X-RAY DIFFRACTION	86.77
2.33-2.38	0.3484	132	0.2778	5418	X-RAY DIFFRACTION	97.52
2.38-2.45	0.2834	152	0.2552	5338	X-RAY DIFFRACTION	96.96
2.45-2.52	0.302	145	0.2467	5304	X-RAY DIFFRACTION	96.34
2.52-2.6	0.2824	143	0.2447	5259	X-RAY DIFFRACTION	95.76
2.6-2.69	0.3101	146	0.2434	5213	X-RAY DIFFRACTION	94.85
2.69-2.8	0.3106	157	0.2317	5433	X-RAY DIFFRACTION	98.5
2.8-2.93	0.292	138	0.2201	5379	X-RAY DIFFRACTION	97.94
2.93-3.08	0.3012	148	0.2101	5369	X-RAY DIFFRACTION	97.08
3.08-3.28	0.2565	140	0.1989	5337	X-RAY DIFFRACTION	95.87
3.28-3.53	0.27	150	0.1867	5092	X-RAY DIFFRACTION	93.19
3.53-3.88	0.2185	150	0.1855	5283	X-RAY DIFFRACTION	95.94
3.89-4.45	0.183	125	0.1467	5339	X-RAY DIFFRACTION	96.88
4.45-5.6	0.1804	141	0.1389	5223	X-RAY DIFFRACTION	94.11
5.6-47.97	0.1819	142	0.1717	5295	X-RAY DIFFRACTION	96.03

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	3.90056497679	-1.30130673296	-3.0753434518	3.90226396911	-0.321786139549	6.22044381575	-0.792111158196	2.06443079413	-0.557738129439	-0.0215548955178	0.413629744117	-0.243935827162	0.262198837048	0.636743766965	0.359880710791	0.409253229004	-0.0859023038644	0.0304441928366	0.746764675737	-0.0796882087558	0.277641905255	-14.0739106908	-7.65940455276	25.793272128
2	6.0453292554	0.950191165283	0.629940078684	3.91817488194	0.477210021165	4.83215024984	-0.219745246271	0.900365108558	-0.279223543885	-0.296229244437	0.085880729798	0.377754611099	0.553272382802	0.145766504798	0.122286795397	0.426338793322	-0.0352109654958	-0.0639603275553	0.320943719451	-0.0342995854455	0.22595386564	-21.3344360014	-15.8113382495	33.0795090057
3	4.79015306708	0.300915077176	1.62046911135	4.60858820719	-0.494833866624	7.28525979463	0.129805320646	-0.701201726687	0.0904684697116	0.278059763819	0.0995223501177	0.204226337727	0.930153791313	-1.03021145451	-0.0521390645636	0.43583269986	-0.143725329479	0.0207615388105	0.355719164407	-0.0190747276163	0.294095923246	-25.8935903146	-16.0655072755	49.2208508096
4	3.65577410806	-0.720412802823	-1.51070978404	2.06027205375	-0.035871656929	3.22064224005	0.0590850154352	0.251162738816	-0.236810768795	0.238473274242	-0.149668853466	-0.0879523937341	0.771557745732	0.568390116958	0.0704943848665	0.399521130527	0.0414087740074	-0.00726550149067	0.313646890033	-0.0304172267736	0.217949706804	-14.2271228599	-17.0224801515	40.9690958326
5	2.50475123713	-0.454104752247	-0.372631651432	3.45988423244	0.814638879134	4.20814894369	-0.102780317902	0.014685508162	0.475453470749	0.16430253428	0.0822966409729	-0.196161498352	-0.436827425226	0.232993103963	0.0556547052259	0.275940426997	-0.0742771718111	-0.0590729731281	0.351902252658	-0.0121172335417	0.267335585955	-16.7735097882	1.16668475911	37.9909181828
6	8.50316215636	-3.61854955587	0.922541224439	2.75338869621	-1.83005766167	2.70160531876	-1.03796733582	-1.86315719744	0.0815599428268	0.516482959707	-0.104767050407	-0.194319941018	-0.763628803358	0.430866354411	1.11720118189	0.716892349436	-0.134547049519	-0.182817796555	0.894376723042	0.199573796368	0.886494658153	-17.3582097636	14.6310671029	28.1858871535
7	8.5861110913	-1.31671289325	3.10700615165	3.69460501754	-0.566901959126	5.6985837776	0.109061160753	0.677630962488	0.702960512875	0.084544207913	-0.346248229737	0.0709586118305	-0.255012393415	-0.45298909958	0.350158037368	0.457146234285	-0.060134483652	-0.020409803354	0.374453541544	0.0544445705225	0.356757450277	-19.9754669752	8.51322568655	35.1843932168
8	1.79735440569	-0.473356547749	0.187976848753	2.29615007778	-0.763002854776	2.43793391279	-0.129227360838	-0.0194831460412	0.190322562212	0.175962656629	-0.0594185799564	0.00932177079973	-0.425444558092	0.0737566151287	0.18704277697	0.406372895239	-0.162563113261	-0.0472571175806	0.455949523661	0.0413754154805	0.319717672485	-8.75484544164	3.15575845208	41.4406954149
9	4.00106801162	-0.698612047004	1.56866293631	1.78325597722	-0.372273421841	3.662216908	-0.244655580091	1.0217881143	0.0605600456242	-0.101431750039	0.00585154416802	-0.390950350659	-0.390903908463	1.34090735101	0.265401910878	0.369539411391	-0.158772781409	-0.0465256197861	0.535113616465	0.0819595110192	0.360665345834	-9.40766962711	1.85668011017	33.3654002419
10	2.54472359969	1.11259965817	-3.92383165558	4.09990191098	-0.938625747642	6.24299954429	0.0179400288847	-1.05474524383	-0.691835348664	0.274390252267	-0.227651406067	-0.27086953957	-0.566884022955	0.289612371235	0.262665557897	0.254086930944	0.0101363847054	-0.0398049040778	0.338027401922	0.0279923203642	0.228956003904	-18.8735894654	-6.41491077982	79.9967269524
11	2.12170535232	1.19313086101	-0.543291098376	1.75417521023	0.467626507411	2.35376229066	0.102244266713	-0.228276831939	-0.500627652368	0.0494106193113	-0.155641925308	-0.20694091282	0.149929512442	0.0540284740687	0.103463501244	0.29648681317	0.0179463659311	-0.0582273711039	0.271983080936	0.0583244424594	0.268393633678	-14.4256303061	-12.2011178781	76.0593427111
12	3.27401022897	0.0461408764209	-0.0973949409919	2.36965350775	0.153186660338	2.37662218026	-0.0425818319839	0.107070122781	-0.383474431095	-0.122723401891	0.0642559741558	-0.219718656136	0.497122647731	0.174643670004	-0.0114230747644	0.34919908397	0.090061552335	0.0442070440512	0.228273963909	0.00884837239813	0.293872863032	-11.5403810239	-16.5870673344	62.2588944992
13	2.25964736011	1.9040605723	0.883206496856	3.90915336302	0.372342116118	3.57728091221	-0.214836458917	-0.124869469889	-0.0713149148948	-0.336473829188	0.0309067442665	0.107311114194	0.281462532823	0.0587464687357	0.116230363816	0.217068824673	0.0322709007352	0.0524879303353	0.152454363787	0.0431278626682	0.226321490756	-16.1413864519	-10.7602642501	68.7710074237
14	8.37260823703	2.41509112116	1.67306548815	4.81499048034	1.03491977268	3.90041615102	0.00617748558714	0.407320790872	0.270606244439	0.337692294599	0.174301330406	0.500827722936	0.225587911451	-0.0818627522138	-0.126443751918	0.212587749006	0.00703031860322	0.0130362446471	0.195381689948	-0.00460954510666	0.214061039512	-20.9252485626	-5.24884888433	69.6587498336
15	4.04796965447	-0.958214280954	0.771813768853	4.10592716992	-0.578011793078	3.64063939091	0.204283990812	0.13965401541	0.676157698199	-0.300957825769	-0.19605114013	-0.105922410018	-0.805715602211	0.407936890611	0.0613649904785	0.504125817942	-0.0810604209648	0.0240405613705	0.368507376182	0.0189885825266	0.454707165181	-15.0259498513	15.0359417946	67.4456959508
16	6.35343977501	0.285912880705	0.999424260861	4.39014887275	0.408270967489	7.52733939658	0.343263267986	-0.290691512658	0.476091489861	0.0751470075308	-0.281310205647	-0.585584525608	-0.545486156718	0.867314712126	-0.12207350396	0.364144239319	-0.0719990542384	-0.00194504922267	0.285932574461	-0.0197570632445	0.351859132292	-12.3167184273	10.4518082631	71.927629775
17	3.08551946412	0.453539155496	0.710256951822	4.21900703819	1.24389120525	4.22443238806	0.0306784081289	0.0792039161332	0.208452935561	-0.237184302567	-0.0741838790987	0.0577051406995	-0.492617550278	-0.0161320373823	-0.00616868595937	0.226920754544	0.0565556196786	-0.0138400400731	0.202902252032	0.00275371187151	0.229226091879	-23.6838393578	4.77409552537	67.19185885
18	2.37646736419	1.16032387599	-0.303501970532	1.39017329481	0.617689137378	4.21540402771	-0.0818030896109	-0.303758316977	-0.218322488881	-0.0392829123867	0.0207330517929	0.14068085731	-0.248121231731	-0.489721566739	0.0569109737668	0.232541834232	0.0490827647217	-0.0325017275876	0.199959814399	-0.00209399545834	0.303749786366	-23.4009868001	0.0991534667635	71.3847040415
19	2.03280538205	-1.74435756542	-0.952863080211	7.18761885617	0.767504817318	1.78769790943	0.404266275176	1.23833224212	0.325012784707	-1.46155545403	-0.312887632594	-0.912920252655	0.308891092524	-0.583828437229	-0.101878938308	0.395874778293	0.0258309157649	0.0133633119557	0.395457059509	0.0489962835657	0.296458478466	-12.6977776493	-33.9117072916	78.039089133
20	8.89001041238	-3.60881274263	-5.05241066363	3.38958903589	-0.853200617849	7.26280525837	-0.694647569735	1.73720938596	-1.57053028684	-1.07485331057	-0.813222470835	1.36211995754	0.116286649798	-0.98049808832	1.50624397874	1.47417042431	-0.337238197876	0.175994316332	0.863273611396	-0.194697282717	0.770013446922	-5.5194027023	-24.5592872831	76.510048866
21	2.23859985914	-0.278338460499	0.421956190195	3.13323997612	-1.42634438438	5.16597699457	0.0356837050353	0.00779375035017	-0.106216699218	-0.0747006800287	-0.168356811971	-0.333989725626	0.225668891966	0.711440844418	0.138126767722	0.220242714266	0.0864991155758	0.00176075937814	0.289810273201	-0.0147629979762	0.250591461649	-2.33144229056	-42.4361922666	93.4627186962
22	3.21706644183	1.23526227972	-0.896247733221	2.94073054964	-1.50060863653	3.42160705355	-0.0773748899629	-0.137202117675	0.0676956814856	-0.0283303064702	-0.0533627045306	-0.443637628307	-0.126149196427	0.84287970197	-0.00472243578512	0.218678560012	-0.0520868058045	-0.00148684472719	0.313171887168	-0.00968868688007	0.313286690762	-1.56103313015	-29.8252313409	94.8672889818
23	4.06351417294	-0.339506631194	0.129424310691	2.37637722585	0.663932390959	5.15650902412	0.0544776568445	0.0638721855353	0.24496770814	-0.248543018282	-0.0107071432961	-0.0247154075865	-0.249030079395	0.440255591553	-0.0253995471649	0.301990545106	-0.0103538585726	-0.00328186560068	0.214910399874	0.0302670572081	0.211213528702	-10.9079592148	-33.3778501166	88.5584783789
24	6.71757350884	2.61909284546	2.29200313266	9.08724056239	-1.29127420762	7.58355111943	0.10590341331	-1.50459407802	-1.0517282982	0.890829822319	-0.2127879914	0.933366834077	0.937581045541	-0.31009613336	0.152839296888	0.452302301178	-0.0881270874386	0.0151138473989	0.611874144435	0.139597847803	0.38732481891	-30.7952195141	-41.1007326529	94.9209868496
25	4.20771916298	0.750770272312	1.84210186626	2.59130671272	-0.180453017528	3.38789080558	-0.114976141074	-0.467056295846	0.176359826372	-0.118205388003	0.0869450770279	0.155669706952	-0.251935019513	-0.624494102571	0.0111324535809	0.284715319189	-0.0133480046123	0.00442667832102	0.353446359483	0.00132334319388	0.2585833411	-32.6611453791	-34.7881968254	86.9469457217
26	4.01936322848	1.20831675765	2.01116746174	1.53540760216	0.683471729678	4.73636083687	-0.0108960992476	-0.20838966099	0.196983901867	0.0772644388903	-0.108681993177	0.0898591501012	-0.0569017376271	-0.351364057425	0.108947141065	0.290323521393	0.0573781694133	-0.0606728495468	0.192387811117	-0.0252755228382	0.226530247763	-22.6648163031	-26.7472717385	91.1135643211
27	4.64842033152	2.0833897442	1.38345369956	4.87162055919	0.144633145247	4.54904671419	-0.169780199774	0.138275009789	0.337451516834	-0.478421759724	0.042506905328	-0.0785000146544	-0.428908609847	0.142734615875	0.099943321555	0.214206531907	0.0317986655806	-0.0391656429051	0.232545479589	0.0275483078905	0.181992573323	-17.968813931	-27.6953147521	86.1013827217
28	9.09443396039	4.54417404601	-0.417896975971	3.88628886553	-1.37969382745	6.93482896025	-0.294178313764	0.701721091449	-0.431129302853	-1.94032600491	0.0896461168021	-0.134928319136	0.395746408885	0.21086912126	0.165190961152	0.408681744074	0.103722417794	-0.0361201919046	0.451815715979	-0.070906734867	0.288628683161	-46.2386261826	-0.387637026627	77.3305660404
29	5.85664494388	0.977311258856	2.31430800903	5.17908182668	0.707994580771	2.15798479243	0.04443188981	0.429797123211	-0.0158708018295	-0.653830546389	-0.0536678574872	0.0801754297505	0.0447875281974	0.386082866096	-0.0181002231072	0.264879391214	0.111530014611	0.0609349457266	0.430431703099	-0.102710821459	0.272613909271	-36.9559744065	-6.83655105844	84.337118354
30	5.63450422326	1.85809303042	-3.05930943684	6.83705547686	-1.52747616874	5.72186665817	0.139263099369	-0.561968404936	-0.350391300073	0.530054591756	-0.320216815972	0.0869567744125	0.19140579867	0.664027256814	0.266460728788	0.338629366448	0.0503788971904	-0.0152877752683	0.300249984329	0.0244406381137	0.222366322013	-36.5927909134	-11.6427210855	101.403665214
31	2.33754252613	-0.20817616309	-0.391006603313	1.92491051218	-1.32076324692	2.94395882253	-0.0793216801553	-0.209031756407	-0.00888745667091	-0.0490224577982	-0.0305582195698	-0.182403200475	-0.0283533916472	0.429684677076	0.0828624095957	0.209596254223	0.0494687757967	-0.0207225907575	0.248164122238	-0.0340519179601	0.202832301347	-36.3618748986	-2.22430913043	90.7650135955
32	3.03730021274	-2.46983120178	1.08536271447	4.14635628786	1.31907668732	3.96543971682	0.243870229727	-0.23802385825	1.00530111843	-0.19599287923	-0.147425835426	-0.115183341283	-0.25756377254	0.365659117263	-0.085759108412	0.241742973039	0.0341754858305	-0.0224531146778	0.199262577545	-0.0154621145016	0.254095730809	-43.5028974071	4.51784567656	86.5368371292
33	1.86458663438	-1.24554876384	0.285565898018	2.99617748301	-0.0862972792442	3.19940637227	0.21860971525	-0.689227860256	-1.09612518119	0.154142414296	-0.0911656618035	0.16730578402	0.482682053495	-0.594738274499	-0.0658411997706	0.284481220513	-0.0554935412199	0.0413354999665	0.583041700262	0.0809273796585	0.601897114539	-65.3242045226	0.565865929696	95.5271234447
34	5.32169105302	0.0951502396864	2.67011741371	1.47515547556	-0.308826953236	2.27079927015	-0.0512736186792	-0.265166985588	-0.472617171117	0.0393251917232	0.229020076136	-0.0314734477391	-0.207308919543	-0.335687444419	-0.148300861011	0.265928699199	0.0730925789972	0.00315780956591	0.377571805709	-0.0210086229231	0.311764755092	-57.1038034903	5.13997118115	91.6692528142
35	6.59607431393	2.53603687181	4.28465235873	5.48084652548	-0.191485217457	3.52262608119	0.25639750329	0.672224866845	-0.333230377328	-1.27217596574	-0.0658804167598	0.19028338979	0.90769008356	0.972082749562	-0.168774982223	0.386777343443	0.116987921189	-0.069447737541	0.447842482952	-0.0606680027269	0.368824811084	-58.516880744	2.43852102591	76.5247999084
36	4.79639783437	-0.664288125777	1.52514880602	4.29397327169	-0.230436281438	3.5317734218	0.178325471437	0.255017685239	0.367192917018	-0.409139299739	-0.264788991567	-0.0438624023992	-0.370020418241	-0.0772658071583	0.113178015962	0.191101510973	0.0338400334503	-0.00330064941155	0.26327623649	0.0195745387939	0.232936228328	-51.4370557637	8.84665748626	87.4335211259

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 4 through 15)
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 16 through 33 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 34 through 53 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 54 through 91 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 92 through 137 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 138 through 144 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 145 through 156 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 157 through 183 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 184 through 227 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 4 through 15 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 16 through 27 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 28 through 84 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 85 through 104 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 105 through 118 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 119 through 142 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 143 through 155 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 156 through 198 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 199 through 227 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 4 through 13 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 14 through 18 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 19 through 64 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 65 through 89 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 90 through 118 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 119 through 129 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 130 through 153 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 154 through 200 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 201 through 227 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 4 through 14 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 15 through 35 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 36 through 51 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 52 through 101 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 102 through 118 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 119 through 136 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 137 through 180 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 181 through 191 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 192 through 227 )

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