PDB-8vzb: Crystal Structure of 2-Hydroxacyl-CoA Lyase/Synthase ApbHACS from...

ID or keywords:

Entry

Database: PDB / ID: 8vzb

Title

Crystal Structure of 2-Hydroxacyl-CoA Lyase/Synthase ApbHACS from Alphaproteobacteria bacterium in the Complex with THDP, D-Lactyl-CoA, and ADP

Components

Oxalyl-CoA decarboxylase

Keywords

LYASE / 2-hydroxyacyl-CoA lyase/synthase / acyloin condensation / oxalyl-CoA decarboxylase / SBC / eBERlight

Function / homology

Function and homology information

oxalyl-CoA decarboxylase / oxalyl-CoA decarboxylase activity / fatty acid alpha-oxidation / thiamine pyrophosphate binding / nucleotide binding / magnesium ion binding
Similarity search - Function

Biological species

Alphaproteobacteria bacterium (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.98 Å

Authors

Gade, P. / Kim, Y. / 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	8vzb.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb8vzb.ent.gz	707.9 KB	Display	PDB format
PDBx/mmJSON format	8vzb.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	8vzb_validation.pdf.gz	3.7 MB	Display	wwPDB validaton report
Full document	8vzb_full_validation.pdf.gz	3.7 MB	Display
Data in XML	8vzb_validation.xml.gz	104.6 KB	Display
Data in CIF	8vzb_validation.cif.gz	144.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vz/8vzb ftp://data.pdbj.org/pub/pdb/validation_reports/vz/8vzb	HTTPS FTP

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Related structure data

Related structure data	8vzaC 8vzcC 8vzdC 8vzeC 8vzfC 8vzhC 8vziC 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 (10) #213 - Sep 2017 Sirtuins similarity (1) #153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #4 - Apr 2000 Collagen similarity (1) #116 - Aug 2009 Sulfotransferases similarity (1)

Deposited unit

A: Oxalyl-CoA decarboxylase

B: Oxalyl-CoA decarboxylase

C: Oxalyl-CoA decarboxylase

D: Oxalyl-CoA decarboxylase

hetero molecules

249 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)	69.709, 178.005, 196.111
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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Protein , 1 types, 4 molecules ABCD

#1: Protein	Oxalyl-CoA decarboxylase Mass: 59951.207 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Alphaproteobacteria bacterium (bacteria) Gene: DCO82_10540 / Plasmid: p53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: A0A3C0TX30, oxalyl-CoA decarboxylase

#1: Protein

Oxalyl-CoA decarboxylase

Mass: 59951.207 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Alphaproteobacteria bacterium (bacteria)
Gene: DCO82_10540 / Plasmid: p53 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: A0A3C0TX30, oxalyl-CoA decarboxylase

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Non-polymers , 11 types, 1518 molecules

#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#3: Chemical	ChemComp-8FL / 2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate Mass: 442.322 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₂H₂₀N₄O₈P₂S / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-UQ3 / S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2R)-2-hydroxypropanethioate / Lactyl-CoA Mass: 839.597 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₄H₄₀N₇O₁₈P₃S / Feature type: SUBJECT OF INVESTIGATION
#5: 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
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Chemical	ChemComp-ACY / ACETIC ACID Mass: 60.052 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₄O₂ / Feature type: SUBJECT OF INVESTIGATION
#8: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: PO₄
#9: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: Cl
#10: Chemical	ChemComp-ACE / ACETYL GROUP Mass: 44.053 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₄O
#11: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#12: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1477 / 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: 2.54 Å³/Da / Density % sol: 51.52 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop Details: 0.2 M ammonium phosphate dibasic, 20 % (w/v) PEG3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.0328 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 14, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.0328 Å / Relative weight: 1
Reflection	Resolution: 1.98→131.81 Å / Num. obs: 165964 / % possible obs: 97.3 % / Redundancy: 12 % / B_iso Wilson estimate: 25.74 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.275 / R_pim(I) all: 0.118 / R_rim(I) all: 0.3 / Net I/σ(I): 7.8
Reflection shell	Resolution: 1.98→2.03 Å / Redundancy: 7.2 % / R_merge(I) obs: 2.039 / Mean I/σ(I) obs: 0.9 / Num. unique obs: 9734 / CC_1/2: 0.435 / R_pim(I) all: 1.185 / R_rim(I) all: 2.374 / % possible all: 83.9

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
autoPROC		data processing
XDS		data scaling
HKL-3000		phasing
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.98→47.27 Å / SU ML: 0.2509 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.4233
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2181	8175	4.95 %
R_work	0.1791	156815	-
obs	0.181	164990	96.61 %

Solvent computation

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

Displacement parameters

B_iso mean: 26.75 Å²

Refinement step

Cycle: LAST / Resolution: 1.98→47.27 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16712	0	530	1477	18719

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0029	17658
X-RAY DIFFRACTION	f_angle_d	0.741	24042
X-RAY DIFFRACTION	f_chiral_restr	0.0458	2557
X-RAY DIFFRACTION	f_plane_restr	0.0052	3180
X-RAY DIFFRACTION	f_dihedral_angle_d	14.1068	6483

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 (%)
1.98-2	0.3901	192	0.3542	3815	X-RAY DIFFRACTION	70.96
2-2.02	0.3692	229	0.3415	4047	X-RAY DIFFRACTION	76.17
2.02-2.05	0.3174	194	0.3171	4391	X-RAY DIFFRACTION	80.89
2.05-2.07	0.3303	243	0.2949	4666	X-RAY DIFFRACTION	87.85
2.07-2.1	0.3253	256	0.2916	4909	X-RAY DIFFRACTION	91.56
2.1-2.13	0.3234	282	0.2732	5001	X-RAY DIFFRACTION	94.02
2.13-2.16	0.3212	267	0.2639	5249	X-RAY DIFFRACTION	97.89
2.16-2.19	0.2874	279	0.2362	5362	X-RAY DIFFRACTION	99.35
2.19-2.23	0.2456	291	0.2215	5339	X-RAY DIFFRACTION	99.93
2.23-2.26	0.2579	281	0.2196	5363	X-RAY DIFFRACTION	99.98
2.26-2.3	0.2715	279	0.2125	5378	X-RAY DIFFRACTION	99.95
2.3-2.34	0.2667	258	0.2071	5380	X-RAY DIFFRACTION	99.91
2.34-2.39	0.2785	282	0.2028	5360	X-RAY DIFFRACTION	99.93
2.39-2.44	0.2387	261	0.1825	5372	X-RAY DIFFRACTION	99.96
2.44-2.49	0.2424	285	0.1724	5403	X-RAY DIFFRACTION	99.95
2.49-2.55	0.1943	263	0.1727	5350	X-RAY DIFFRACTION	99.96
2.55-2.61	0.238	280	0.1795	5408	X-RAY DIFFRACTION	99.98
2.61-2.68	0.2311	246	0.1843	5440	X-RAY DIFFRACTION	99.89
2.68-2.76	0.2362	253	0.1857	5409	X-RAY DIFFRACTION	99.95
2.76-2.85	0.2147	280	0.1817	5400	X-RAY DIFFRACTION	99.98
2.85-2.95	0.2199	322	0.1841	5338	X-RAY DIFFRACTION	99.96
2.95-3.07	0.2538	288	0.1827	5421	X-RAY DIFFRACTION	99.93
3.07-3.21	0.2095	297	0.1752	5411	X-RAY DIFFRACTION	99.95
3.21-3.38	0.2164	279	0.17	5428	X-RAY DIFFRACTION	99.95
3.38-3.59	0.1953	254	0.165	5482	X-RAY DIFFRACTION	99.97
3.59-3.87	0.1797	303	0.1428	5456	X-RAY DIFFRACTION	99.98
3.87-4.26	0.1643	320	0.1276	5409	X-RAY DIFFRACTION	99.93
4.26-4.88	0.1495	303	0.1222	5492	X-RAY DIFFRACTION	99.95
4.88-6.14	0.1804	300	0.1448	5576	X-RAY DIFFRACTION	99.95
6.14-47.27	0.1629	308	0.144	5760	X-RAY DIFFRACTION	99.59

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	0.248660225027	-0.0292340881057	0.0132853685753	0.49221473862	0.151298869682	0.704210602162	0.055524223128	-0.0285471774794	0.000400705987806	0.00494308883433	-0.0220552981712	0.130359825255	0.00717437462072	-0.131236021962	-0.0219949900642	0.130122208801	0.00542131594753	0.00684215052426	0.163746597811	0.00388316131545	0.184665859428	-6.352	8.303	-5.111
2	0.981684195175	-0.0116201246204	-0.545697848038	1.54636469061	-0.48277054507	1.40493155218	-0.0501132135843	0.0232232930132	0.00462450529412	-0.00400954986556	-0.0436297971863	0.12655566227	0.0102142639775	-0.127573385377	0.0858423434097	0.185158327022	0.00285387141908	0.000130509154198	0.182855316502	-0.0339526941428	0.201322826577	-4.126	-2.038	-9.584
3	1.53553921956	-0.715264098829	1.09228371248	0.651261877443	-0.558071169694	1.07783299507	0.0459701149674	-0.0772335916532	-0.124075880631	-0.0451266528838	0.00107330873385	0.102389085838	0.12546934949	-0.0869121514247	-0.0591469702902	0.208314401351	0.0100039085227	0.0190830430578	0.209030265981	0.0057829712722	0.17005443431	7.7	-11.203	7.769
4	0.552643360659	0.158256211171	0.0385911542936	1.24388323369	-0.142568422969	1.45142211873	-0.0217419298254	0.0296860075947	0.019420712123	0.000484977487505	-0.0231459902049	-0.0630750904	0.062103723842	0.112608223927	0.0466226948337	0.171992163211	0.0112121474462	-0.00698048110477	0.21089438716	0.0168188719095	0.189916446198	24.286	-7.243	10.719
5	1.13236848419	0.774190978661	0.29371348319	2.89082933917	-0.0287685649379	0.606637123723	0.0783863563066	-0.214965845209	-0.109158191257	0.222578155138	-0.11756152067	-0.260737218155	0.0132036006437	0.146932159002	0.0482218784209	0.169146935273	-0.000483823732494	-0.0001042461053	0.259739094762	-0.00974331103055	0.150355736964	27.166	-7.079	21.664
6	0.834479677673	0.386721076463	0.0871071415554	1.0398763714	0.0454721540994	0.720339787173	0.0138614274456	-0.04513642487	-0.0109882433146	0.0879968964392	0.013510478243	-0.0584019037433	-0.0642841499478	0.0365095656058	-0.0346802824928	0.201635410106	0.000708899082298	-0.0116885192982	0.180613598192	-0.0140042924654	0.169346468885	17.345	14.36	12.399
7	2.75161140657	-0.533616067472	-0.0128192166218	1.07350952045	0.028215518244	1.49245549823	-0.124090559265	0.0055614032974	0.0720263222216	-0.103681501045	0.0324012286912	-0.0302838134973	-0.195542658942	0.0873835042146	0.0673996203251	0.237322938949	-0.0243738464322	-0.0238573415157	0.153753812108	-0.0288793457692	0.226475957896	13.202	22.562	4.577
8	1.44203556609	-1.30580026709	-0.124428753102	2.76320748193	2.27432258173	3.46792688026	0.351808642348	-0.155416614264	0.283360692329	-0.0129402209958	-0.0250654628942	-0.46821529838	-0.451647020706	0.239899653066	-0.353664339027	0.296146077092	-0.0465837732679	-0.0243440643185	0.139213823661	0.0489535636831	0.246975246475	18.694	31.327	3.058
9	1.22977836567	-0.293566709641	0.304081732455	1.59981003998	0.15323550141	1.20945870987	-0.012146240504	0.01111334981	0.107261739016	0.0783204212134	0.0733773234759	-0.217621634146	-0.078956360141	0.105139706531	-0.0763550291038	0.236039703088	-0.0313816036223	-0.0224425314575	0.2035779155	-0.0205088990549	0.20489156073	22.837	21.111	11.41
10	4.59919770253	1.57033557103	0.433800434997	2.05500534186	-0.00307478697413	0.361132083381	-0.0634825427011	0.0320848497861	-0.243257985637	0.239683167577	-0.111448956333	-0.384794056472	-0.0918787511579	0.438033739206	0.165157752075	0.245267608668	-0.00881686267384	-0.0083394040145	0.332461397138	0.0144094067402	0.300018177592	41.877	18.678	-20.421
11	0.469868096141	-0.0685649856067	0.22112295562	1.05011693292	-0.3500269687	1.11698989912	0.00539107495659	-0.0103573871424	0.0173833459636	-0.0588142996164	0.00519606868834	-0.048553432542	-0.0282332713534	0.0287790157589	-0.0036537004338	0.163505403962	-0.00839233137219	0.0103322021255	0.203359432336	-0.0181365835693	0.207563224336	19.819	16.323	-17.17
12	1.04925679265	0.857374142446	0.319732540662	0.876576207792	-0.296159941371	2.39545814264	-0.00393543613351	-0.0540375360386	0.041775245497	-0.0531816281743	0.0414901741837	-0.10707143955	0.090865685524	0.0389449707101	-0.0360698164731	0.188337522837	0.0269268938625	0.0322467386934	0.167391488879	-0.025553304761	0.203162352295	22.12	8.627	-25.656
13	1.33278819128	-0.324196725464	1.09687188104	0.558062653236	-0.394479457976	1.55514528971	-0.00282196826823	0.229251524438	0.0945571998309	-0.099985627152	-0.0388423776173	-0.0962799602244	0.0229401663581	0.23545773931	0.0444975584032	0.241023948061	-0.00805195726572	0.0121487045531	0.189293625423	0.0196737086603	0.220449944512	10.224	20.997	-40.881
14	0.548570731952	-0.0617053013243	0.0135356315655	0.760410391606	-0.0200431838618	0.970425567375	0.0201909346763	0.0467210118237	0.00642705129207	-0.069636078506	0.0152320879848	0.0798496165882	-0.0347765063011	-0.100303755847	-0.0086820448489	0.198865775795	0.0198114389547	-0.0133324467174	0.187899939897	0.0222490968683	0.195961367633	-6.386	25.169	-38.419
15	0.315886861362	-0.0170634382767	0.0976752575352	0.457272976754	0.148820711842	0.541458565702	0.00761568141368	0.0314012188051	0.0560510583725	-0.0111964703843	-0.0442162066622	0.0378144133916	-0.11691390934	-0.0572842670758	0.015452394032	0.199165543033	0.0197797226683	0.00237960268434	0.155052641088	0.0105633261107	0.211359950563	-3.304	35.313	-27.623
16	3.64805378952	1.32459345092	0.610845813389	3.10606568198	-0.480751587871	0.468241165673	0.0039746115531	-0.178999809871	0.159033575374	0.105551941755	0.079325276294	0.213018058174	-0.00779895102286	-0.0833842477777	-0.08377833994	0.235686202932	0.0193673840704	0.014420688944	0.188369885153	-0.0255970045502	0.157547948075	1.71	29.4	-6.487
17	1.36411298705	-0.0230762820144	0.437119161794	0.946538031334	0.439870877714	1.47335456657	-0.0493530809755	-0.154044846988	0.142191762294	-0.0150759242711	-0.0201734139598	0.111821811367	-0.189202268981	-0.189222914499	0.08093951727	0.247211758419	0.0452651573908	0.0131578925637	0.189654075937	0.00295030079661	0.227730562454	-1.888	37.239	-8.13
18	7.83248421751	2.74334143431	1.53445948388	1.43769150134	1.4846501478	2.14211620908	-0.122101060145	-0.248889196301	0.108851217608	-0.0787692539733	0.0516873701977	0.317626612087	0.0986094909732	-0.523710761099	0.0926680586285	0.259932410368	0.00915696861973	-0.0482019363158	0.280193254707	0.0198760408498	0.311931669559	-23.446	-9.993	-39.78
19	0.275202017476	0.231219212592	-0.287487876224	0.435930781767	-0.494686041797	1.36606938503	0.0279027347135	0.0264745740799	-0.0275133761358	-0.0657851905692	0.00187051930027	0.0253312530498	0.0511575432552	-0.0211007280097	-0.0317574168079	0.180506431737	-0.00346485088951	-0.0109439913002	0.197183358587	-0.021763283332	0.205015024592	-1.734	-12.314	-36.227
20	1.03144527706	0.469479714823	0.428778096108	1.29053152219	-0.757907306471	1.28579478031	0.0224618060855	-0.0682702803156	0.0608238903515	0.0651478532659	0.0609094869866	0.0506174211873	-0.0700849677169	-0.16819010269	-0.0665227051334	0.215444274409	0.00906538221895	-0.00170435272801	0.197660655992	-0.0320249315421	0.25081360447	-4.311	-1.68	-32.385
21	1.40804736529	0.691650914254	-0.652752272239	0.718990625165	-0.538616233787	0.936831370299	0.0961429804386	0.123672705807	0.136594999008	0.0585121205814	0.0128752846996	0.155931909911	-0.0741783821214	-0.123177440427	-0.111938495589	0.212060703729	0.0360640917177	0.00111208602777	0.189345305997	-0.00632308320096	0.158855599494	8.456	8.075	-50.126
22	0.36341743701	-0.19691670416	0.409504726407	1.19657718852	-0.131465721967	1.62881620854	0.0160898311876	-0.0565726946232	-0.0252248128296	-0.0582434721673	-0.0366227877939	-0.053479349636	-0.011435583807	0.0554475399489	0.014647853518	0.190913104652	0.0139476894123	0.0229708964417	0.214377397912	0.0100337220591	0.19180587958	24.524	3.734	-52.523
23	1.05966712523	-0.327220779306	-0.708962159504	2.00136128027	0.13574867404	1.33184338876	0.0390050859095	0.035853628532	0.0949913503119	-0.264193292268	-0.0150390961397	-0.296903716556	-0.0674099151719	0.240114806876	-0.0282720872059	0.199494866388	-0.0209172425356	0.00808157328054	0.244821646651	-0.0262489755191	0.109919854065	28.097	2.931	-63.32
24	0.772098440362	-0.296210492698	-0.468583953216	1.03012389716	0.281700655846	1.35117387328	-0.031881010706	0.0741589417763	-0.0489458679329	-0.193173029257	0.0155675291659	-0.0490675181682	0.0661145954369	0.0381547537437	0.0090988297687	0.267287382491	0.0150578396604	0.0144662245592	0.206999036593	-0.00608933989842	0.182087160746	17.599	-17.869	-54.383
25	2.55568493344	0.931101688962	0.762348502738	0.595302506944	0.608699583855	2.46690774995	-0.0383538662577	0.084479882445	-0.158362956587	0.0216714220722	0.0152042764043	-0.102595080233	0.206179833115	0.146779539958	-0.0119258430672	0.31151828561	0.0216183912741	0.0130435943944	0.16080826774	-0.016323143267	0.232869003039	16.36	-27.289	-44.055
26	1.07195288595	0.573744466705	0.137502302535	1.66766549335	0.712714192801	1.18090105559	0.0160637206462	0.0666102773976	-0.182000879493	-0.0884927409765	-0.00166156896664	-0.16972876944	0.19860758334	0.0878959301429	-0.00246930660242	0.308334995848	0.0449010724639	0.0212948094201	0.23991710435	-0.00780421492136	0.232689602625	20	-28.816	-51.908
27	6.36563731228	-1.80102206721	-0.564986280862	1.88012923979	0.290067383559	0.0750699951564	0.00814172271555	0.085760423708	-0.0998289192286	-0.178146757542	-0.191237898386	-0.342549836593	0.0877712423661	0.149035528889	0.185816770676	0.246654004775	0.0699980783019	-0.00917937656834	0.309437273961	0.0411125670543	0.26903852432	41.534	-22.201	-21.188
28	0.49429775884	-0.033275467151	-0.06405290034	0.366931232979	-0.364884009918	0.944487530911	0.00590434983878	-0.02465888332	0.0466723076285	0.0363045979248	-0.00278298819238	-0.054617877579	0.0281891055341	0.0526199042977	0.00115473231031	0.138502315827	0.0223097454451	-0.00506001859401	0.145956932808	-0.00438009421861	0.154219651315	20.614	-17.186	-21.826
29	2.23232855751	0.740179843728	-1.71182203864	0.782823918594	-0.555086475508	1.79216369876	-0.0560766009724	-0.263101985806	-0.134526287836	0.0078215195183	-0.0465295591881	-0.0624958909048	0.160937429059	0.198833313703	0.0916906318043	0.237990158109	0.0203995966776	0.00743476977858	0.211579955714	0.0479393139123	0.20014241642	10.162	-24.621	-1.112
30	0.63051452974	0.102512756792	-0.0446224238897	0.816900716169	0.242622012148	1.43769974702	-0.0163809980329	-0.0341052041767	-0.111910266752	0.0747900892735	-0.0262720457105	0.0936398597448	0.230093070073	-0.0918052417733	0.0647442379483	0.229285080945	-0.0272388937761	0.0270654739118	0.208860110037	0.012207967015	0.229856840625	-7.525	-31.985	-2.626
31	0.575581286267	0.0877954854584	-0.207663859235	0.774561985937	0.200373439917	1.01000378971	-0.0964167904458	0.0690415211582	-0.0915110700913	-0.0905074847403	0.0147618161244	0.0794442618527	0.208393511309	-0.116654677831	0.0697958849722	0.297667015529	-0.0384461502047	0.00661255242043	0.178070385944	-0.0172443451021	0.233211793971	0.119	-37.83	-29.907

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID -5:120 )	A	-5 - 120
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 121:169 )	A	121 - 169
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 170:223 )	A	170 - 223
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 224:318 )	A	224 - 318
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 319:363 )	A	319 - 363
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 364:438 )	A	364 - 438
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 439:481 )	A	439 - 481
8	X-RAY DIFFRACTION	8	( CHAIN A AND RESID 482:515 )	A	482 - 515
9	X-RAY DIFFRACTION	9	( CHAIN A AND RESID 516:554 )	A	516 - 554
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID -5:20 )	B	-5 - 20
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 21:120 )	B	21 - 120
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 121:169 )	B	121 - 169
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 170:223 )	B	170 - 223
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 224:318 )	B	224 - 318
15	X-RAY DIFFRACTION	15	( CHAIN B AND RESID 319:438 )	B	319 - 438
16	X-RAY DIFFRACTION	16	( CHAIN B AND RESID 439:493 )	B	439 - 493
17	X-RAY DIFFRACTION	17	( CHAIN B AND RESID 494:554 )	B	494 - 554
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID -5:20 )	C	-5 - 20
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 21:120 )	C	21 - 120
20	X-RAY DIFFRACTION	20	( CHAIN C AND RESID 121:170 )	C	121 - 170
21	X-RAY DIFFRACTION	21	( CHAIN C AND RESID 171:223 )	C	171 - 223
22	X-RAY DIFFRACTION	22	( CHAIN C AND RESID 224:318 )	C	224 - 318
23	X-RAY DIFFRACTION	23	( CHAIN C AND RESID 319:363 )	C	319 - 363
24	X-RAY DIFFRACTION	24	( CHAIN C AND RESID 364:438 )	C	364 - 438
25	X-RAY DIFFRACTION	25	( CHAIN C AND RESID 439:493 )	C	439 - 493
26	X-RAY DIFFRACTION	26	( CHAIN C AND RESID 494:554 )	C	494 - 554
27	X-RAY DIFFRACTION	27	( CHAIN D AND RESID -5:20 )	D	-5 - 20
28	X-RAY DIFFRACTION	28	( CHAIN D AND RESID 21:169 )	D	21 - 169
29	X-RAY DIFFRACTION	29	( CHAIN D AND RESID 170:223 )	D	170 - 223
30	X-RAY DIFFRACTION	30	( CHAIN D AND RESID 224:363 )	D	224 - 363
31	X-RAY DIFFRACTION	31	( CHAIN D AND RESID 364:554 )	D	364 - 554

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