PDB-6u1v: Crystal structure of acyl-ACP/acyl-CoA dehydrogenase from allylma...

ID or keywords:

Entry

Database: PDB / ID: 6u1v

Title

Crystal structure of acyl-ACP/acyl-CoA dehydrogenase from allylmalonyl-CoA and FK506 biosynthesis, TcsD

Components

Acyl-CoA dehydrogenase domain-containing protein

Keywords

OXIDOREDUCTASE / ACAD /

FK506 / allylmalonyl-CoA

Function / homology

Function and homology information

acyl-CoA dehydrogenase activity /

flavin adenine dinucleotide binding
Similarity search - Function

Biological species

Streptomyces tsukubensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Blake-Hedges, J.M. / Pereira, J.H. / Barajas, J.F. / Adams, P.D. / Keasling, J.D.

Funding support

United States, 1items

Citation

Journal: J.Am.Chem.Soc. / Year: 2020
Title: Structural Mechanism of Regioselectivity in an Unusual Bacterial Acyl-CoA Dehydrogenase.
Authors: Blake-Hedges, J.M. / Pereira, J.H. / Cruz-Morales, P. / Thompson, M.G. / Barajas, J.F. / Chen, J. / Krishna, R.N. / Chan, L.J.G. / Nimlos, D. / Alonso-Martinez, C. / Baidoo, E.E.K. / Chen, Y. ...

#1: Journal: Acta Crystallogr.,Sect.D / Year: 2012
Title: Towards automated crystallographic structure refinement with phenix.refine.
Authors: Afonine, P.V. / Grosse-Kunstleve, R.W. / Echols, N. / Headd, J.J. / Moriarty, N.W. / Mustyakimov, M. / Terwilliger, T.C. / Urzhumtsev, A. / Zwart, P.H. / Adams, P.D.

#2: Journal: Acta Crystallogr D Biol Crystallogr / Year: 2010
Title: PHENIX: a comprehensive Python-based system for macromolecular structure solution.
Authors: Paul D Adams / Pavel V Afonine / Gábor Bunkóczi / Vincent B Chen / Ian W Davis / Nathaniel Echols / Jeffrey J Headd / Li-Wei Hung / Gary J Kapral / Ralf W Grosse-Kunstleve / Airlie J McCoy ...
Abstract: Macromolecular X-ray crystallography is routinely applied to understand biological processes at a molecular level. However, significant time and effort are still required to solve and complete many ...

History

Deposition	Aug 16, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 18, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jan 15, 2020	Group: Database references / Category: citation / Item: _citation.title / _citation.year
Revision 1.2	Jan 29, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6u1v.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb6u1v.ent.gz	743.2 KB	Display	PDB format
PDBx/mmJSON format	6u1v.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/u1/6u1v ftp://data.pdbj.org/pub/pdb/validation_reports/u1/6u1v	HTTPS FTP

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Related structure data

Related structure data	1ukwS S: Starting model for refinement
Similar structure data	3x0y-1 5xde-d 5xdc-d 5xdb-d 3x0x-2 6u76-1 2jbs-d 3x0y-2 4p13-d 3pfd-d Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Acyl-CoA dehydrogenase domain-containing protein

B: Acyl-CoA dehydrogenase domain-containing protein

C: Acyl-CoA dehydrogenase domain-containing protein

D: Acyl-CoA dehydrogenase domain-containing protein

hetero molecules

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

1

Idetical with deposited unit
defined by author&software
Evidence: homology

Unit cell

Length a, b, c (Å)	69.520, 100.060, 148.510
Angle α, β, γ (deg.)	90.000, 100.310, 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

#1: Protein	Acyl-CoA dehydrogenase domain-containing protein / acyl-CoA dehydrogenase TcsD Mass: 42318.406 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces tsukubensis (strain DSM 42081 / NBRC 108919 / NRRL 18488 / 9993) (bacteria) Strain: DSM 42081 / NBRC 108919 / NRRL 18488 / 9993 / Gene: STSU_32075 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: I2MTW3, Oxidoreductases
#2: Chemical	ChemComp-FDA / DIHYDROFLAVINE-ADENINE DINUCLEOTIDE Mass: 787.566 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₇H₃₅N₉O₁₅P₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1459 / 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: 2.98 Å³/Da / Density % sol: 58.71 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5 Details: 0.1 M sodium citrate tribasic dihydrate, pH 5.0, 10% PEG6000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 4, 2016
Radiation	Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.75→68.4 Å / Num. obs: 196484 / % possible obs: 97.65 % / Redundancy: 4.3 % / B_iso Wilson estimate: 19.7 Å² / CC_1/2: 0.997 / R_merge(I) obs: 0.1119 / R_pim(I) all: 0.06086 / R_rim(I) all: 0.1277 / Net I/σ(I): 8.99
Reflection shell	Resolution: 1.75→1.813 Å / Redundancy: 4.4 % / R_merge(I) obs: 1.063 / Mean I/σ(I) obs: 1.39 / Num. unique obs: 19281 / CC_1/2: 0.524 / R_pim(I) all: 0.5664 / % possible all: 96.41

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Processing

Software

Name	Version	Classification
PHENIX	1.16_3549	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1UKW

1ukw

Resolution: 1.75→68.4 Å / SU ML: 0.2006 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 17.9074

	R_factor	Num. reflection	% reflection
R_free	0.1787	9864	5.02 %
R_work	0.1462	-	-
obs	0.1478	196467	97.65 %

Solvent computation

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

Displacement parameters

B_iso mean: 27.08 Å²

Refinement step

Cycle: LAST / Resolution: 1.75→68.4 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11965	0	0	1459	13424

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0123	12213
X-RAY DIFFRACTION	f_angle_d	1.0437	16562
X-RAY DIFFRACTION	f_chiral_restr	0.0647	1870
X-RAY DIFFRACTION	f_plane_restr	0.0066	2119
X-RAY DIFFRACTION	f_dihedral_angle_d	5.917	9203

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 (%)
1.75-1.77	0.3206	329		6120	X-RAY DIFFRACTION	96.31
1.77-1.79	0.3287	323		6164	X-RAY DIFFRACTION	96.48
1.79-1.81	0.2906	351		5994	X-RAY DIFFRACTION	96.43
1.81-1.84	0.2994	340		6155	X-RAY DIFFRACTION	96.59
1.84-1.86	0.2521	318		6119	X-RAY DIFFRACTION	96.56
1.86-1.89	0.2847	331		6154	X-RAY DIFFRACTION	96.79
1.89-1.91	0.253	353		6096	X-RAY DIFFRACTION	96.9
1.91-1.94	0.2425	320		6181	X-RAY DIFFRACTION	96.78
1.94-1.97	0.2459	355		6110	X-RAY DIFFRACTION	97.01
1.97-2	0.2311	335		6179	X-RAY DIFFRACTION	97.22
2-2.04	0.2094	355		6154	X-RAY DIFFRACTION	97.11
2.04-2.07	0.2049	304		6141	X-RAY DIFFRACTION	97.21
2.07-2.11	0.2051	312		6238	X-RAY DIFFRACTION	97.4
2.11-2.16	0.1802	306		6197	X-RAY DIFFRACTION	97.55
2.16-2.2	0.164	327		6219	X-RAY DIFFRACTION	97.67
2.2-2.26	0.1876	339		6214	X-RAY DIFFRACTION	97.67
2.26-2.31	0.1597	321		6227	X-RAY DIFFRACTION	97.83
2.31-2.38	0.1628	340		6213	X-RAY DIFFRACTION	97.89
2.38-2.44	0.1724	367		6200	X-RAY DIFFRACTION	98.07
2.44-2.52	0.1657	298		6263	X-RAY DIFFRACTION	98.04
2.52-2.61	0.1517	336		6240	X-RAY DIFFRACTION	98.16
2.61-2.72	0.1692	310		6292	X-RAY DIFFRACTION	98.2
2.72-2.84	0.1657	356		6256	X-RAY DIFFRACTION	98.44
2.84-2.99	0.1635	326	0.1303	6292	X-RAY DIFFRACTION	98.63
2.99-3.18	0.1611	371	0.1261	6259	X-RAY DIFFRACTION	98.53
3.18-3.43	0.1657	333	0.1294	6289	X-RAY DIFFRACTION	98.66
3.43-3.77	0.1407	284	0.1213	6337	X-RAY DIFFRACTION	98.57
3.77-4.32	0.1181	309	0.1116	6383	X-RAY DIFFRACTION	98.67
4.32-5.44	0.1433	306	0.1174	6415	X-RAY DIFFRACTION	99.07
5.44-68.4	0.1941	309	0.1726	6502	X-RAY DIFFRACTION	98.91

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	6.82833501053	-0.261784628447	0.972906857638	4.24042648872	-4.29502143314	4.46915767726	-0.0798954004816	0.282518089126	-0.706511885888	-0.734912288337	-0.211156125662	-0.661116820354	0.675409766638	0.197711462771	0.401034981552	0.269339364287	0.0365270896554	0.0786895320247	0.261715873874	-0.0688344402763	0.288421925452	46.0936205061	-16.3334941074	14.7221237017
2	2.21678381579	-1.05202483567	-0.552464219611	2.2047920676	-0.928713532196	1.57337814228	0.0955347032388	0.361433570847	0.0418648910346	-0.332513831204	-0.149493256258	0.0525752081582	0.0493660582769	-0.0255368596724	0.0137930729966	0.22921569892	0.0225713766646	0.0172336080003	0.269692939238	-0.0300111184978	0.15079036024	37.4607578117	-5.35152114673	7.35304869291
3	2.55293492746	0.233652410252	-0.825195842839	0.699055718449	-0.353815104469	1.74837256099	-0.0925168274079	0.0929619836655	-0.345001432286	-0.064215006322	0.012444093599	0.0373055839236	0.203010724548	-0.083979449016	0.0852951230009	0.154421518238	-0.00180592014585	0.0139806640766	0.126387590348	-0.0392708152766	0.172596061091	30.315803971	-16.046390431	21.3027275284
4	3.76218745893	0.311417399295	-0.0393063967209	1.05458062075	0.802564193125	2.33826760793	-0.0445550729371	-0.0287780090382	-0.00177638393933	0.0177979299612	-0.113009722879	0.2638296863	-0.00310266497028	-0.355667077409	0.155136101515	0.115948330045	-0.000245270422894	-0.00686945015467	0.177547605323	-0.0154666082563	0.154628534412	14.2237548534	-3.28858680153	24.5308197466
5	1.80593186099	0.479655735837	-1.07481030761	0.601087520188	-0.463344535014	1.293096883	-0.0247076036452	0.221231023201	-0.103318730125	-0.0713136122532	0.00277262827772	0.0971257607507	0.0351088221709	-0.240074139805	0.0243004907223	0.126331653428	-0.00651114580779	-0.0195302707569	0.198981533193	-0.0456675433307	0.142015897863	15.4866578652	-4.82950063854	19.3109896754
6	7.83976508855	3.7907688564	-2.35830439968	2.3136743506	-1.31515540855	1.32277671264	-0.0236154794721	0.18873937562	-0.141640299149	-0.0570504616099	-0.00512980116621	-0.0739280125722	-0.0279578909744	-0.0333496124619	0.0864081739968	0.106226700709	0.00518578124931	-0.00530310265285	0.121343169078	-0.0124239115227	0.0882747526633	40.8158393868	-2.76399210195	25.6628709477
7	6.35014542047	3.63736447072	-1.81172010841	2.6191953355	-1.28465574228	1.26940072946	0.0452854830199	0.0131176976019	-0.158408629942	0.0241029281473	-0.0826140051426	-0.153755778122	-0.0538902565841	0.0431434860026	0.101697256251	0.122637847065	0.015920981248	0.00429101714529	0.114057283066	-0.00419242147961	0.107625185946	52.3751490153	-0.279367399822	29.4246574054
8	2.65847480292	0.764311188757	-0.557949129726	0.191285615933	-0.129291716311	1.02606136644	0.0777342370783	-0.254110774136	-0.171847082573	0.116443806861	-0.102114827106	0.000780860853335	-0.00343294102116	-0.000983232399225	0.00989769125273	0.0996720179418	0.0141148077746	-0.00141776600064	0.141422111769	-0.00592738314971	0.132850182835	35.3703327986	-4.54311889526	34.359504109
9	4.06568462385	2.37697325295	-1.94808364226	2.04821591744	-1.37055723354	1.95338534984	-0.119240794327	0.175147777404	-0.148672340238	-0.161374880047	0.0117212111718	-0.0892727586191	0.010124785972	-0.0563550755833	0.113697061308	0.173833452363	0.0111172255452	-0.00423071546245	0.155683616134	-0.00591988835297	0.145166905969	42.8416160376	8.25618925658	18.8242514492
10	1.98816079408	0.418644114532	3.31476966982	4.46055784561	0.997386109101	6.71081260975	0.129692896365	-0.404268629925	-0.169835588536	0.652830402882	-0.102808816327	-0.168520860228	0.494805298306	-0.151364604223	-0.0842168810051	0.188306876691	0.00870677556698	-0.00161790948165	0.224021466645	0.00256170496031	0.168365554551	30.0977602895	0.459485773605	47.3171572265
11	1.89272935624	-0.278907376874	-0.0612547733736	2.59001719936	0.85720515345	1.60953950343	-0.0384274691324	-0.125474682139	-0.183319770817	0.20409345376	-0.050908520951	0.129527028465	0.147545272346	-0.138130850363	0.103685467565	0.160485106245	-0.0294901494091	0.0302490933347	0.172538072546	0.041184283006	0.156355834365	51.7260110064	-8.87187573887	61.842734291
12	3.03054211853	-1.63027652102	-1.46187772325	2.68841698411	1.41952209067	2.80670480019	-0.0610736634839	-0.0563966975911	-0.241640248793	0.0510331303373	-0.0257407191924	-0.101042774705	0.221222087748	0.1670290387	0.0727660706514	0.129454706753	-0.0299096006613	0.010313975451	0.132324665953	0.0365222193561	0.182919123832	66.6787942802	-13.2125146093	57.3833862213
13	5.48547069136	0.19154974347	1.01393552207	0.148308572247	-0.704624769788	3.95530149603	-0.0886416675965	0.383719619904	0.00861576607738	0.0359780564639	-0.113756485963	-0.203092141147	-0.0707498873827	0.511229010683	0.157820872728	0.13979643356	-0.0250567430232	0.0207974858821	0.173594493212	0.00727793895054	0.181113489315	79.0565871628	-0.0301211981454	49.4152765125
14	2.6297039401	-0.422223982434	-1.07057791458	0.795607750075	0.414892718676	1.60316296745	-0.037260330509	-0.166852377098	-0.0888948159885	0.0475071616259	-0.0129497276457	-0.0927923587421	-0.018103626888	0.16665095056	0.0449402303042	0.1377348701	-0.0177720633562	-0.0128875721392	0.180560121076	0.0277377378977	0.148039383273	77.350446884	-2.67695221757	56.3935508447
15	1.03090915268	-0.121110959124	0.100161116394	0.305988325312	0.0539089982758	0.451510282985	-0.00267722956587	-0.0229931908975	-0.0634222206546	0.0149264101567	-0.0281558941177	0.0157269409181	-0.00613034647637	0.000537621568588	0.0325748384889	0.147398360525	-0.0127105340487	0.0144600066933	0.135576987894	0.0191695804875	0.142973297356	52.2977660091	-0.0443940285056	50.701755699
16	1.55344437147	-0.158931328744	-0.152548066409	0.0652941868573	0.203732656657	1.01231468724	0.0576620063176	0.190833078363	-0.226388510429	-0.102100933585	-0.0871540397984	0.0522095597032	0.0187712998009	0.063754141033	0.01255266647	0.129166709782	-0.00966720587623	0.0126490229138	0.181388991351	0.00213491341037	0.173248428958	56.0315905133	-3.9614891437	41.8734706241
17	2.07360219047	-1.00651126333	-0.490971448381	1.49097748746	0.667334010993	0.857195711309	-0.0807257610019	-0.088666545267	-0.0938495848781	0.183471344722	-0.0230070049568	0.0997428577673	0.00977609383901	0.0758958718232	0.0878559973588	0.179298650407	-0.00457609310883	0.00399363873802	0.14741587624	0.00957085698973	0.150104514193	48.4891153221	11.2306427897	55.1078606469
18	7.27813875554	0.0148050761836	3.47937139374	3.668021642	-0.911955807276	7.64563338234	0.106357995939	0.687465911978	-0.344815228642	-0.559997762777	0.0981660296703	0.0478467722252	0.365452990991	0.503248939133	-0.204900344193	0.170699072745	-0.01465993968	0.00292324167823	0.229707172884	0.00569384425361	0.151109665451	61.1215243369	-1.23748123142	27.4678001345
19	0.889472608985	2.49202618638	-0.454975238621	9.73151598477	-1.0745031983	0.247817514497	-0.111451995647	0.143659319044	0.681532404144	0.18585201251	-0.12128626859	0.785602139665	-0.47141691573	-0.269554311964	0.167889244176	0.300429896297	0.075850560705	-0.0321204838268	0.272781257263	0.0237632743381	0.312184525051	31.4505731794	41.5222612679	14.9903164547
20	1.94496080407	0.257905239604	0.0922574868486	1.07990592676	0.0295944749245	1.24479362936	-0.0887270248622	0.256838362597	0.25829853913	-0.0394658808871	0.0199139079513	-0.00705377039178	-0.270270591032	-0.00912744320571	0.0429010826492	0.290273975049	-0.00565763609978	-0.0441692423101	0.192553851205	0.0664873159734	0.167034820743	44.2121417572	37.931006458	9.52930165449
21	1.87862833105	0.185153215082	-0.997276036249	2.12402035392	-1.02715071876	3.02454693325	-0.0461214524958	0.215011387144	0.0542852400016	-0.0847337288878	-0.140374067317	-0.23832152813	-0.100218483661	0.329105586467	0.169742823265	0.213119721583	-0.0415148834131	-0.00750146568896	0.278929668591	0.0740993828089	0.176338036585	61.5702150843	29.0359868719	3.1697162672
22	0.694771203577	0.102099704459	-0.200745229557	0.347490607157	-0.178116536418	0.819431868989	-0.0111332443987	0.0460303704483	0.0859557238726	-0.0223408509178	-0.0364523768252	-0.0225684186666	-0.190448642741	0.0744412572778	0.0342089503143	0.193179691125	-0.0117238082285	-0.0269102695671	0.126352801924	0.0200043173287	0.137133632514	44.2880842422	27.3002017141	21.9139529922
23	8.6063612127	1.48061114229	0.449058580428	5.50367920397	-1.05863026265	3.49052328899	-0.11953871082	-0.0834072865356	0.290956530799	0.140648407731	-0.0421677224874	-0.16441053448	-0.347436121681	0.206660436776	0.168218691701	0.21672275997	-0.0251253502146	0.00237026875603	0.171793684997	0.0526252429263	0.155697466788	62.8067054535	27.0770973545	30.5863908455
24	3.36908129397	-4.0471178495	4.32341249853	5.11416198347	-5.99184527113	8.05469044237	-0.212074329996	0.0744757133618	0.782120326766	0.1561861139	-0.309239891465	-1.01444371296	-0.632967073982	0.25838395448	0.515701030081	0.293606379821	-0.0572917258336	-0.010618130778	0.198840854266	0.0058329057066	0.329877222393	60.3537853399	44.4114523092	53.2936092805
25	2.18174067519	-0.467509975058	-0.169403301377	1.28131374875	0.0754538972158	1.32351894645	0.00795119559203	-0.0969778163353	0.202176624699	-0.023624796666	-0.0310431329352	0.00960482895306	-0.258189864174	0.0185753575576	0.0295671949701	0.223776378389	-0.029867442901	-0.0238387010277	0.12223147613	-0.0258913048494	0.139261930754	47.5405063578	41.9068883157	59.1722637345
26	2.16376119445	0.344497108364	-0.394086512515	1.66684442031	0.447711624069	2.86209575255	0.0673036629459	-0.0318936751772	0.207023992887	0.183211054488	-0.127869829276	0.362486683371	-0.09134483394	-0.22005263689	0.0547430276616	0.173628573958	0.0281095329494	0.0265094146367	0.144616819487	-0.0545213437396	0.195281040172	31.4393065498	34.3835124079	66.6230500377
27	2.01361181514	-1.13271330987	0.817820314136	3.30435895659	-0.467791382915	3.05433626209	-0.0334629638626	-0.240121704283	-0.0217732395258	0.0676248157449	-0.0837248708197	0.387835729298	-0.151206635705	-0.460706693467	0.0238765975905	0.139094791268	0.0204102810127	0.0190252047108	0.238768323923	-0.0753070065437	0.185823124782	29.1453153075	35.7956943914	68.3324184885
28	1.52165722348	-0.387655255249	-0.313634053227	1.48248741952	0.129702693802	1.53457376723	0.0176844657869	-0.177709276846	0.143779688106	0.0889782002321	-0.0754860630942	0.220353278648	-0.148493266877	-0.128204936151	0.0584494788386	0.172423082084	-0.0147403334314	0.00646452750602	0.168245347194	-0.0720120632946	0.174654354942	35.5275682939	33.4522263206	67.4224591143
29	1.94948893127	-1.12601277887	-0.796304142524	1.09653481371	0.634634455379	0.995130779506	0.0249984764032	-0.0243285118989	0.0653699627949	-0.0700688343626	-0.0555247502598	-0.00889503540789	-0.206415114537	0.0273424925175	0.00938983637523	0.190899373056	-0.0313015882995	-0.0274464997697	0.0999426078162	0.0141451122766	0.132879626212	52.8979615013	29.6798679105	42.8398707211
30	2.15801444866	-0.679661113996	-0.287359599965	0.288281771271	0.338073809488	1.11211515595	0.134590643931	0.130031021186	0.155847944888	-0.301281068671	-0.124053096506	0.0668386627276	-0.261086936658	-0.164709048573	-0.0183503115013	0.217921890822	0.0106849457188	-0.032362780405	0.122767192758	-0.00516741655411	0.151142844692	39.4949950584	33.7031391473	44.1561345271
31	5.11824932162	-2.42836981075	1.52398043626	1.76550199399	-0.396826413378	0.703988515319	-0.118303318438	-0.00907062348949	0.246159629912	0.0338524734877	-0.0211531232785	-0.0640450916861	-0.138577646621	-0.0509387481649	0.162985443545	0.192260771192	-0.0118155533972	0.00747840499201	0.124095670096	0.00570347542643	0.127316831686	44.5461864362	23.030117213	48.0932186644

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 17 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 18 through 42 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 43 through 110 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 111 through 139 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 140 through 219 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 220 through 256 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 257 through 299 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 300 through 337 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 338 through 366 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 367 through 388 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 1 through 74 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 75 through 113 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 114 through 139 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 140 through 189 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 190 through 299 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 300 through 337 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 338 through 366 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 367 through 389 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 1 through 17 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 18 through 110 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 111 through 189 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 190 through 366 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 367 through 383 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 1 through 17 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 18 through 109 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 110 through 157 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 158 through 189 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 190 through 219 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 220 through 299 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 300 through 337 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 338 through 382 )

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