PDB-8vzi: Crystal Structure of 2-Hydroxyacyl-CoA Lyase/Synthase CcHACS from...

ID or keywords:

Entry

Database: PDB / ID: 8vzi

Title

Crystal Structure of 2-Hydroxyacyl-CoA Lyase/Synthase CcHACS from Conidiobolus coronatus in the Complex with THDP and ADP

Components

2-hydroxyacyl-CoA lyase-like protein 1

Keywords

LYASE / 2-hydroxyacyl-CoA lyase/synthase / acyloin condensation / eBERlight

Function / homology

Function and homology information

2-hydroxyacyl-CoA lyase / fatty acid alpha-oxidation / thiamine pyrophosphate binding / peroxisome / lyase activity / magnesium ion binding
Similarity search - Function

Biological species

Conidiobolus coronatus NRRL 28638 (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.85 Å

Authors

Kim, Y. / Gade, P. / Endres, M. / Lee, S. / Yoshikuni, Y. / Gonzalez, R. / Michalska, K. / Joachimiak, A.

Funding support

United States, 1items

Citation

Journal: Commun Chem / Year: 2024
Title: Revealing reaction intermediates in one-carbon elongation by thiamine diphosphate/CoA-dependent enzyme family.
Authors: Kim, Y. / Lee, S.H. / Gade, P. / Nattermann, M. / Maltseva, N. / Endres, M. / Chen, J. / Wichmann, P. / Hu, Y. / Marchal, D.G. / Yoshikuni, Y. / Erb, T.J. / Gonzalez, R. / Michalska, K. / Joachimiak, A.

History

Deposition	Feb 11, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 2, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8vzi.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb8vzi.ent.gz	710.5 KB	Display	PDB format
PDBx/mmJSON format	8vzi.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/vz/8vzi ftp://data.pdbj.org/pub/pdb/validation_reports/vz/8vzi	HTTPS FTP

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Related structure data

Related structure data	8vzaC 8vzbC 8vzcC 8vzdC 8vzeC 8vzfC 8vzhC 8vzjC 8vzkC 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	#263 - Nov 2021 Acetohydroxyacid Synthase similarity (11) #213 - Sep 2017 Sirtuins similarity (1) #153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (2) #154 - Oct 2012 Citric Acid Cycle similarity (1) #235 - Jul 2019 AMPA Receptor similarity (1) #142 - Oct 2011 PDB Pioneers similarity (1)

Deposited unit

A: 2-hydroxyacyl-CoA lyase-like protein 1

B: 2-hydroxyacyl-CoA lyase-like protein 1

C: 2-hydroxyacyl-CoA lyase-like protein 1

D: 2-hydroxyacyl-CoA lyase-like protein 1

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	64.742, 179.286, 96.826
Angle α, β, γ (deg.)	90.000, 108.230, 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 , 1 types, 4 molecules ABCD

#1: Protein	2-hydroxyacyl-CoA lyase-like protein 1 Mass: 61565.824 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Conidiobolus coronatus NRRL 28638 (fungus) Gene: CONCODRAFT_4597 / Plasmid: p53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: A0A137PC97

#1: Protein

2-hydroxyacyl-CoA lyase-like protein 1

Mass: 61565.824 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Conidiobolus coronatus NRRL 28638 (fungus)
Gene: CONCODRAFT_4597 / Plasmid: p53 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: A0A137PC97

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Non-polymers , 10 types, 1444 molecules

#2: Chemical	ChemComp-TPP / THIAMINE DIPHOSPHATE Mass: 425.314 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₂H₁₉N₄O₇P₂S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE Mass: 427.201 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-ALA / ALANINE Type: L-peptide linking / Mass: 89.093 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₇NO₂
#6: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₃O₂
#7: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#8: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#9: Chemical	ChemComp-GLY / GLYCINE Type: peptide linking / Mass: 75.067 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₅NO₂
#10: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: CH₂O₂
#11: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1405 / 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: 2.17 Å³/Da / Density % sol: 43.25 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1 M amino acid (20 mM DL-glutamic acid, 20 mM DL-alanine, 20 mM glycine, 20 mM DL-lysine), 0.1 M Imidazole; MES pH 6.5, 20 % (v/v) Ethylene glycol, 10 % (w/v) PEG 8000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97918 Å
Detector	Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Dec 13, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97918 Å / Relative weight: 1
Reflection	Resolution: 1.85→50 Å / Num. obs: 167273 / % possible obs: 94.1 % / Redundancy: 7.8 % / B_iso Wilson estimate: 22.44 Å² / CC_1/2: 0.996 / R_merge(I) obs: 0.107 / R_pim(I) all: 0.039 / R_rim(I) all: 0.114 / Net I/σ(I): 14.7
Reflection shell	Resolution: 1.85→1.88 Å / Redundancy: 5.8 % / R_merge(I) obs: 0.818 / Mean I/σ(I) obs: 1.27 / Num. unique obs: 6685 / CC_1/2: 0.791 / R_pim(I) all: 0.343 / R_rim(I) all: 0.89 / % possible all: 76.1

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.85→44.82 Å / SU ML: 0.1918 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 21.9332
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.1963	8345	4.99 %
R_work	0.1557	158800	-
obs	0.1578	167145	93.93 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 29.94 Å²

Refinement step

Cycle: LAST / Resolution: 1.85→44.82 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16507	0	317	1405	18229

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	17495
X-RAY DIFFRACTION	f_angle_d	0.8604	23756
X-RAY DIFFRACTION	f_chiral_restr	0.0527	2680
X-RAY DIFFRACTION	f_plane_restr	0.0062	3069
X-RAY DIFFRACTION	f_dihedral_angle_d	12.9221	6527

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 (%)
1.85-1.87	0.3193	235	0.281	4081	X-RAY DIFFRACTION	73.63
1.87-1.89	0.3035	235	0.2655	4445	X-RAY DIFFRACTION	78.84
1.89-1.92	0.2885	255	0.2463	4633	X-RAY DIFFRACTION	82.71
1.92-1.94	0.2856	246	0.2336	4849	X-RAY DIFFRACTION	86.05
1.94-1.97	0.2834	281	0.2229	4991	X-RAY DIFFRACTION	88.26
1.97-1.99	0.2692	256	0.2163	5090	X-RAY DIFFRACTION	91.51
1.99-2.02	0.2569	280	0.2073	5206	X-RAY DIFFRACTION	91.63
2.02-2.05	0.2628	259	0.2065	5217	X-RAY DIFFRACTION	93.34
2.05-2.08	0.2504	288	0.2003	5293	X-RAY DIFFRACTION	93.99
2.08-2.12	0.2275	309	0.1819	5275	X-RAY DIFFRACTION	94.85
2.12-2.15	0.2297	278	0.1819	5257	X-RAY DIFFRACTION	92.79
2.15-2.19	0.2256	271	0.1664	5344	X-RAY DIFFRACTION	95.09
2.19-2.24	0.2245	296	0.1653	5448	X-RAY DIFFRACTION	96.25
2.24-2.28	0.2269	283	0.1576	5411	X-RAY DIFFRACTION	96.94
2.28-2.33	0.2222	252	0.1536	5505	X-RAY DIFFRACTION	96.9
2.33-2.38	0.2095	279	0.1527	5499	X-RAY DIFFRACTION	97.47
2.38-2.44	0.2191	281	0.154	5481	X-RAY DIFFRACTION	97.56
2.44-2.51	0.1946	294	0.148	5514	X-RAY DIFFRACTION	97.71
2.51-2.58	0.2102	269	0.1475	5497	X-RAY DIFFRACTION	96.76
2.58-2.67	0.1887	293	0.1467	5325	X-RAY DIFFRACTION	95.35
2.67-2.76	0.1823	301	0.1485	5565	X-RAY DIFFRACTION	98.56
2.76-2.87	0.1996	307	0.1449	5504	X-RAY DIFFRACTION	98.44
2.87-3	0.1853	280	0.1499	5557	X-RAY DIFFRACTION	98.43
3-3.16	0.2088	284	0.1582	5544	X-RAY DIFFRACTION	98.28
3.16-3.36	0.1811	292	0.1538	5536	X-RAY DIFFRACTION	97.9
3.36-3.62	0.1744	295	0.1435	5449	X-RAY DIFFRACTION	96.28
3.62-3.98	0.1565	274	0.1341	5604	X-RAY DIFFRACTION	99.02
3.98-4.56	0.1412	290	0.1168	5597	X-RAY DIFFRACTION	98.78
4.56-5.74	0.1582	308	0.1308	5483	X-RAY DIFFRACTION	96.92
5.74-44.82	0.1763	274	0.1501	5600	X-RAY DIFFRACTION	97.49

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	1.59632511053	0.530010446563	-0.42076979546	0.653809343664	-0.507762695354	0.58260974029	0.00504138492073	0.0633525898542	0.083527054931	0.0250174763404	0.00754934877859	0.0507206049242	-0.0622695068394	-0.14632866253	-0.00131854194581	0.369540609434	0.0192076258617	0.0705410127098	0.165714391905	-0.00803947653444	0.21506223991	-4.74727060521	-5.06427151719	21.5860881246
2	0.684500552134	0.22083152697	0.474821808168	0.563613772708	0.152496606395	0.65172652353	0.00797886931862	-0.106694230461	0.0066623458949	0.138581893882	-0.0269131712495	-0.010544525844	-0.0530284894466	-0.0504720077658	0.0211726295251	0.441701028109	-0.00236435613283	0.0716501618269	0.160327419669	-0.00302419952423	0.166483466488	9.31109612975	-9.05529702924	33.8522013164
3	7.97169535112	0.221581646419	0.316470188508	1.7452271029	1.66128568725	1.87182290532	0.064813981593	0.0984952972168	-0.0216989690173	0.131061404954	-0.0445286522515	-0.166220109312	-0.0798602936857	0.109437577701	-0.0196707050142	0.507892178964	-0.0139817565667	0.02477833293	0.169039193597	0.0503100203034	0.14598497577	24.7682985547	-12.8353804034	43.9324370298
4	1.87236684333	0.601486448616	-1.14975271539	0.827231374513	-0.686984916831	3.27566604922	0.146023430836	-0.399348752419	-0.0653912767435	0.644130309427	-0.18892676056	-0.240193670926	-0.454210242112	0.316247495993	-0.0318248190181	0.663042797477	-0.00941715812865	-0.0486055366431	0.169225450967	-0.0415891241508	0.282170073574	28.3429594232	6.29873841414	46.3948215203
5	1.19824936939	0.862621769237	-0.399359399833	1.13867212748	-0.450945711134	0.484531764679	0.0491957713781	-0.087989371849	0.15716479645	0.131250994425	-0.0463421592977	-0.0733268828973	-0.163472975981	0.0344159066961	-0.00937543848364	0.415331904464	-0.023012668038	0.0518234879846	0.155867385321	-0.0101833141346	0.200136595533	18.6800945809	10.3816611771	24.7866890459
6	0.921488798263	-0.173313421375	0.132688460656	0.893348188988	0.260102985433	0.340156825895	0.0443507127671	0.0382160075825	0.037466506586	-0.120243847234	-0.0309032663743	-0.0827659265505	-0.113652077264	0.0341492248962	-0.0242828881301	0.382907831124	-0.0155276775365	0.0713565506832	0.160287887631	0.0141625692079	0.185875488612	17.8644327155	8.15783148231	8.60312521026
7	3.66406153497	-0.202519956414	1.31312534091	2.77229387229	0.386260141981	0.58576347507	-0.0271745341862	-0.10166197693	0.40751682991	0.127640308644	-0.0609702861225	-0.066128425757	-0.197297151363	-0.024382754423	0.0754231988914	0.425776608462	-0.0362776530876	0.0863794127868	0.173356700093	0.0221104512222	0.202634255552	18.6365790015	18.5708150019	14.8159618009
8	1.35303424802	-0.419639649317	-0.042185826627	1.57076118042	-0.0671008557849	0.00053111392599	-0.0232094997716	0.00392541307571	0.106602626763	0.0389277757833	0.0830745911537	-0.171572777531	-0.0745659993533	0.0412273313753	-0.0587388474255	0.345266633396	0.00322600149611	0.0626244376056	0.171008628808	0.000176341286863	0.175072522921	25.0103370289	-13.1986632363	2.99401244621
9	0.485857230268	0.063341451242	0.232018524435	0.543418165988	0.198569113146	0.355021140752	0.0238452332908	0.0404237721599	-0.0422601401113	-0.0169714970672	-0.00745990037305	0.0123638886412	0.00567407795511	0.0128104417294	-0.020587873954	0.361399313969	-0.00441837284324	0.0577057681516	0.173142282502	-0.00483493323567	0.166222922445	10.6969109347	-25.251548966	-2.34080454458
10	5.43139255297	-0.250415815332	0.843386796231	0.844307230326	-0.58946523014	3.9614432477	-0.0308042507654	-0.0842398207902	-0.0207825652709	-0.181881294312	-0.0208883059528	0.0942936882847	0.0624680720483	-0.0853965292845	0.036519193623	0.369314521373	-0.0107183806191	0.0469035564761	0.116089049642	-0.0243599541732	0.163507504648	-4.07466349076	-35.4117376381	-5.94208911601
11	3.25202969055	-2.81482261863	-0.777159974236	4.58342633861	1.67838203948	1.46493384645	0.232434897249	0.357471604701	-0.333550015761	-0.512550818017	-0.30314221366	0.481149080177	-0.0539222328416	-0.171056367076	0.0907580422312	0.353604152184	-0.0313043666595	0.0172450485101	0.199649948441	0.0143912648667	0.11495571489	-8.21942071355	-24.5005137934	-21.7623680224
12	0.981219935964	-0.293907583099	0.156147970895	0.688612111259	-0.140483639289	0.00909083692188	0.0268081159516	0.0921469426384	0.0161133615265	-0.0836463906934	-0.0296582874353	0.0568101585529	-0.060146985431	0.0205440805139	0.00194170559755	0.407300448935	0.00816879296813	0.0627414268553	0.191442809723	0.00359047856553	0.178715108687	3.0594329704	-4.55038336054	-8.32150892609
13	0.98355141045	0.268749207136	0.123552064107	1.01648988001	-0.461277518989	0.777819795917	0.0338184091347	0.087737101933	0.0981789175752	-0.0389548111219	0.0164914109473	0.090631768068	-0.223602076371	-0.0630775981424	-0.0798930905633	0.377651874142	0.0179569254208	0.0426340712739	0.159162028335	0.0030917668116	0.190006215893	0.0200342724111	6.99721149495	-1.6315732808
14	5.41732843722	-1.77812213625	3.48506748843	2.35163799507	-0.984509278165	6.16501569733	-0.180757320567	-0.22380506756	0.0943427045455	0.242357304134	0.0721325600442	0.106457195125	-0.174784170553	-0.345958951186	0.104917739056	0.273744349127	-0.046340447716	0.0631678226431	0.104182107154	-0.00356980195337	0.173041634221	-9.48459923257	-47.857020761	17.8668458895
15	0.29998583074	0.150448863882	0.185459239108	0.686612739321	-0.154001851072	0.524908622567	0.0378620053144	-0.0324876078603	0.000313696837305	0.118074041171	-0.017561493928	0.0572770048002	-0.0618121508544	-0.0895960140528	-0.0194257783428	0.321980393662	-0.00994584662925	0.0555979251466	0.148596212322	-0.00915573877506	0.149769192946	-0.068587723565	-42.3819750981	18.2075431302
16	0.953143389174	-0.0589421411552	-0.141445473692	0.294586747165	0.0204830349243	0.386291656451	0.0475304965797	0.0388649105983	0.0189109984207	-0.00987722897227	-0.0350945904805	-0.0334655724598	0.0306407024448	-0.0258832779901	-0.00929380635678	0.410683214673	0.00208750160166	0.073888404259	0.199446876024	-0.0233484133119	0.204180359416	19.3728202177	-51.4604374455	-1.65577110776
17	6.09460212932	-1.48092964097	1.77751282393	2.17239958211	0.653271740841	1.35583278557	0.0109122070204	0.00841094222689	0.0528103154941	0.00765924359489	-0.00849939321111	-0.0987088943643	-0.157130208946	0.101447555577	-0.0100565398533	0.379033117407	-0.0239646579579	0.0851545290503	0.167320828005	0.0262027499547	0.171225742508	26.2233120648	-41.0145974528	-2.47527770617
18	1.89671470705	-0.994179560959	0.40096935327	1.36721574794	-0.307414262602	2.95972972432	0.173398447748	0.212702347889	-0.0102854835848	-0.233758038493	-0.146499102106	-0.102253656768	0.366746926075	0.295763002724	-0.0689434035093	0.329129763429	-0.0384620850121	0.0569351191448	0.0930945253372	-0.0356117096695	0.218317767991	30.8019869057	-59.9440627788	-4.59237447686
19	2.07008472919	0.176953942582	1.68441945616	0.928304624506	-0.339509685445	1.82790430012	-0.0183193723778	0.0545627845387	-0.0565171457623	0.0399565394076	-0.0294361286902	-0.109413766169	0.201911176751	0.0856246780513	0.0252398594475	0.402977963694	0.0236607143907	0.0733714306209	0.176338866119	-0.0168309166642	0.207699739815	24.2510808206	-66.8070040717	16.443803217
20	0.416608582258	-0.0863997428643	0.0682609873226	0.441213564119	-0.177546341102	0.375724837601	0.00225259045255	-0.0278958776429	-0.0347155179933	0.112858810015	-0.00449692271267	0.0775350651921	0.0407432469503	-0.0298757160977	-0.000618625496726	0.3978102965	-0.00662701950373	0.0615210222781	0.176417628976	0.00274502383516	0.228010923419	11.7150473381	-60.8387921094	22.0348015793
21	2.07758532295	1.1244242264	0.219968992899	2.17717180579	0.193735601544	0.713474250309	-0.036621197742	-0.0278726408278	-0.222665581358	0.0718589563753	0.0188239493763	-0.197360566992	0.20842977567	0.0666800995585	0.00688559487665	0.425653232729	0.02410523248	0.0588728939741	0.148522447557	0.0262039660132	0.20011157013	22.1553682864	-66.4666839704	32.9079221344
22	3.43667535604	2.80992610986	1.3760992126	3.95371245774	1.21415202676	2.00999300819	-0.206005494826	0.163942258009	-0.243646207861	-0.159620898483	0.186460904704	-0.258596013443	0.0434624653096	0.117039634201	0.0117808924031	0.377183169069	0.0138744388103	0.0164580391437	0.1423180111	-0.00130684151793	0.183664786904	30.4103603552	-39.1327086606	36.7324166466
23	0.578864845904	0.123768992933	-0.124913861294	0.678531362892	-0.0558060175564	0.481892052441	0.041597362868	-0.0361165091434	0.000812282477046	0.0834429172597	0.00328710008801	-0.0600429687961	0.0163290557942	0.0227915553585	-0.0400943722252	0.35932497829	-0.0103614436086	0.0251832879458	0.160444075184	-0.00191992918726	0.175917813619	20.2279044748	-39.4860495428	33.7768036147
24	2.73788983322	-0.0965499789178	-0.140721344103	0.752321194239	-0.0261816551137	1.15707547849	-0.0338437958209	0.0958319559241	0.0217290329305	0.0247489123202	0.0306650936174	-0.0697294451024	-0.0793303313673	0.0984569351822	-0.00781255587136	0.392207384879	-0.00715122586086	0.0557663561291	0.153152141874	0.00326270062139	0.189573423629	22.4699445327	-28.9519621834	32.1527731525
25	1.06582699925	-0.115407986221	-0.567497477102	0.408141749072	0.332390422164	0.614586120983	0.0330949183504	-0.0976200425576	0.0997654862073	0.155457353394	-0.00352458953006	-0.000567624099197	-0.0600482034013	0.0196949912236	-0.0321276000462	0.59029117807	0.00406372185216	0.0923435490955	0.221232133507	-0.00283533478815	0.187416854076	5.07892706099	-26.2122288716	55.1771345113
26	0.686385675432	0.316291890728	-1.181815186	0.59929148511	-0.407762191602	3.01332380431	-0.0858728181834	0.0302051125161	-0.0549436864962	0.0302972179363	-0.0234311348973	0.167117042823	-0.000296436356398	-0.119045676633	0.0997053314927	0.445682664398	0.0224961580767	0.100274952457	0.206264348218	-0.00841920656304	0.216230998923	-9.70981044192	-29.46767279	48.4599622205
27	4.59451715866	0.918739809785	0.0573822795998	1.38465712417	-0.137323495531	1.59035813246	0.0846965757606	0.0588677314026	-0.0273272916048	0.125189896406	-0.0405371424601	0.128833897971	-0.0266741226567	-0.115941514161	-0.0301981358803	0.470542796535	0.0340587224318	0.0832531787337	0.156092174126	-0.00577481132731	0.166327662632	-5.5399609178	-19.7073397431	46.0854781222
28	0.771823766244	-0.483468217245	-0.703614968052	0.431450888078	0.816415224841	2.07968477559	0.217563224667	-0.208842415231	0.0815627309631	0.454993401108	-0.189673884089	0.210941086993	-0.0386016826317	-0.134043240869	0.0730646227306	0.594788100137	0.0517102220791	0.134224711731	0.240930759425	0.0187152324342	0.131562224509	-9.89999116545	-30.8531940654	61.81841228
29	3.62226800343	1.18331870404	0.775185143652	1.37883637347	0.11295824269	1.58680193177	-0.0563681174256	-0.188842016595	-0.0594046274298	0.219018003883	0.0502034105919	0.130174825121	0.0457524580154	-0.141318447391	0.0124168028603	0.497423677246	0.00987124900791	0.12689648442	0.179742484259	0.00741500063695	0.208347188125	-4.24454945695	-52.8416449164	52.1132699056
30	0.759023516262	-0.0317395262737	-0.0862420701116	0.382266721151	-0.163818635613	0.144802486087	0.0223861625779	-0.0971181038447	-0.00590321791887	0.149538787967	-0.00595264361445	0.0117782036138	0.0755849780446	0.0478456927344	-0.00678791848825	0.525618941243	-0.00203758782219	0.0838735298446	0.190877041631	0.00138695327178	0.178264060753	8.66508008282	-48.0794077401	46.1588330233
31	0.733197509833	-0.255949870325	0.0572508712362	0.477481210529	-0.228077349034	1.0990550139	-0.0487337188797	-0.113422005682	-0.129873062149	0.146873893709	0.0419964592493	0.101614309318	0.142945358144	-0.096117257645	-0.0200676972708	0.473155716668	-0.0230164397197	0.0937560034871	0.16197833567	0.0102449096678	0.203537412104	0.558906345162	-61.9990266956	42.4691251002

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 77 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 78 through 280 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 281 through 312 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 313 through 355 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 356 through 436 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 437 through 515 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 516 through 543 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 6 through 77 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 78 through 280 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 281 through 312 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 313 through 355 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 356 through 458 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 459 through 543 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 5 through 31 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 32 through 167 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 168 through 280 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 281 through 312 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 313 through 355 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 356 through 410 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 411 through 469 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 470 through 543 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 5 through 32 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 33 through 118 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 119 through 168 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 169 through 252 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 253 through 280 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 281 through 312 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 313 through 355 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 356 through 400 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 401 through 458 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 459 through 544 )

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