PDB-7kli: Crystal Structure of Enoyl-[acyl-carrier-protein] reductase [NADH...

ID or keywords:

Entry

Database: PDB / ID: 7kli

Title

Crystal Structure of Enoyl-[acyl-carrier-protein] reductase [NADH] (InhA) from Mycobacterium abscessus

Components

Enoyl-[acyl-carrier-protein] reductase [NADH]

Keywords

OXIDOREDUCTASE / SSGCID / Enoyl-[acyl-carrier-protein] reductase / InhA / MAB_2722c / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

trans-2-enoyl-CoA reductase (NADH) activity / enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding
Similarity search - Function

Biological species

Mycobacteroides abscessus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: Acs Infect Dis. / Year: 2022
Title: Efficacy and Mode of Action of a Direct Inhibitor of Mycobacterium abscessus InhA.
Authors: Alcaraz, M. / Roquet-Baneres, F. / Leon-Icaza, S.A. / Abendroth, J. / Boudehen, Y.M. / Cougoule, C. / Edwards, T.E. / Kremer, L.

History

Deposition	Oct 30, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 11, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 5, 2022	Group: Database references / Category: citation / citation_author / database_2 Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Oct 26, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7kli.cif.gz	506.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	7kli_validation.pdf.gz	492.6 KB	Display	wwPDB validaton report
Full document	7kli_full_validation.pdf.gz	502.7 KB	Display
Data in XML	7kli_validation.xml.gz	48.7 KB	Display
Data in CIF	7kli_validation.cif.gz	72.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kl/7kli ftp://data.pdbj.org/pub/pdb/validation_reports/kl/7kli	HTTPS FTP

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Related structure data

Related structure data	7l6cC 7u0mC 2h7i PDB Unreleased entryS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7k73-d 1enz-2 4bgi-2 4r9r-d 2ntv-1 4osp-d 5ugs-2 6r9w-1 4bge-2 4qed-2 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
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (3) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: Enoyl-[acyl-carrier-protein] reductase [NADH]

B: Enoyl-[acyl-carrier-protein] reductase [NADH]

C: Enoyl-[acyl-carrier-protein] reductase [NADH]

D: Enoyl-[acyl-carrier-protein] reductase [NADH]

hetero molecules

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

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	78.840, 98.030, 147.000
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

#1: Protein	Enoyl-[acyl-carrier-protein] reductase [NADH] Mass: 29695.074 Da / Num. of mol.: 4 / Fragment: MyabA.00170.a.B1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacteroides abscessus (strain ATCC 19977 / DSM 44196 / CIP 104536 / JCM 13569 / NCTC 13031 / TMC 1543) (bacteria) Strain: ATCC 19977 / DSM 44196 / CIP 104536 / JCM 13569 / NCTC 13031 / TMC 1543 Gene: MAB_2722c / Plasmid: MyabA.00170.a.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: B1MC30, enoyl-[acyl-carrier-protein] reductase (NADH)
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 951 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.39 Å³/Da / Density % sol: 48.5 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: Microlytic MCSG1 screen, condition E1: 2000 mM ammonium sulfate, 100 mM HEPES free acid NaOH pH 7.5: MyabA.00170.a.B1.PS38577 at 23.06 mg/ml, tray 310181 e1, cryo 25% EG, puck hwn2-9

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Jun 27, 2020 / Details: Beryllium Lenses

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 1.75→50 Å / Num. obs: 114929 / % possible obs: 99.7 % / Redundancy: 7.229 % / B_iso Wilson estimate: 20.995 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.115 / R_rim(I) all: 0.123 / Χ²: 1.007 / Net I/σ(I): 11

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
1.75-1.8	7.407	0.553	3.73	8427	0.955	0.594	100
1.8-1.84	7.408	0.465	4.39	8197	0.968	0.5	100
1.84-1.9	7.417	0.378	5.32	8003	0.977	0.406	100
1.9-1.96	7.394	0.307	6.29	7791	0.985	0.33	99.9
1.96-2.02	7.374	0.27	7.04	7508	0.987	0.29	99.9
2.02-2.09	7.364	0.23	8.08	7309	0.989	0.247	99.9
2.09-2.17	7.319	0.191	9.09	7047	0.992	0.206	99.9
2.17-2.26	7.283	0.164	10.31	6785	0.994	0.176	99.8
2.26-2.36	7.258	0.147	11.01	6477	0.995	0.159	99.8
2.36-2.47	7.237	0.128	11.86	6240	0.996	0.138	99.5
2.47-2.61	7.255	0.12	12.49	5910	0.996	0.129	99.6
2.61-2.77	7.206	0.105	13.65	5628	0.997	0.113	99.5
2.77-2.96	7.166	0.094	14.97	5282	0.997	0.101	99.4
2.96-3.2	7.093	0.083	16.44	4933	0.997	0.089	99.5
3.2-3.5	6.93	0.071	18.7	4555	0.997	0.077	99.5
3.5-3.91	6.833	0.064	20.36	4134	0.998	0.07	99.4
3.91-4.52	6.773	0.059	21.85	3668	0.998	0.064	99.1
4.52-5.53	6.841	0.055	21.65	3140	0.998	0.059	99.7
5.53-7.83	6.908	0.056	20.86	2472	0.998	0.06	99.8
7.83-50	6.216	0.055	23.64	1423	0.998	0.059	98.2

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHENIX	1.19.2	refinement
PDB_EXTRACT	3.25	data extraction
MoRDa		phasing
PHENIX		model building
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 2h7i as per Morda

2h7i
PDB Unreleased entry

Resolution: 1.75→47.14 Å / SU ML: 0.1726 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 29.5756
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2333	1982	1.73 %	0
R_work	0.2062	112825	-	-
obs	0.2067	114807	99.62 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 16.54 Å²

Refinement step

Cycle: LAST / Resolution: 1.75→47.14 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7720	0	64	951	8735

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	8155
X-RAY DIFFRACTION	f_angle_d	0.9277	11120
X-RAY DIFFRACTION	f_chiral_restr	0.057	1283
X-RAY DIFFRACTION	f_plane_restr	0.0098	1446
X-RAY DIFFRACTION	f_dihedral_angle_d	12.1172	2955

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 (%)
1.75-1.79	0.2548	139	0.231	7979	X-RAY DIFFRACTION	99.83
1.79-1.84	0.2428	132	0.2244	7988	X-RAY DIFFRACTION	99.79
1.84-1.9	0.2732	128	0.211	7984	X-RAY DIFFRACTION	99.88
1.9-1.96	0.2612	123	0.2072	8038	X-RAY DIFFRACTION	99.85
1.96-2.03	0.2414	174	0.2091	7948	X-RAY DIFFRACTION	99.77
2.03-2.11	0.252	126	0.2055	8034	X-RAY DIFFRACTION	99.77
2.11-2.2	0.2399	159	0.1939	8024	X-RAY DIFFRACTION	99.87
2.2-2.32	0.2629	133	0.2032	8039	X-RAY DIFFRACTION	99.7
2.32-2.47	0.2157	126	0.2055	8028	X-RAY DIFFRACTION	99.48
2.47-2.66	0.2218	142	0.213	8037	X-RAY DIFFRACTION	99.53
2.66-2.92	0.2476	146	0.2162	8072	X-RAY DIFFRACTION	99.41
2.92-3.35	0.2349	144	0.2121	8097	X-RAY DIFFRACTION	99.48
3.35-4.22	0.2001	157	0.1882	8143	X-RAY DIFFRACTION	99.35
4.22-47.14	0.2241	153	0.2058	8414	X-RAY DIFFRACTION	99.03

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	1.28167245548	-1.03163830554	-0.682630887332	2.0491497642	0.0305575778018	2.26725054674	0.0388574727702	0.0881628052241	0.203737115124	-0.266677553969	-0.00817524893941	-0.231916018235	-0.130706461109	0.212185940806	-0.0127824853372	0.148217518442	-0.0412152881633	-0.00169381117433	0.113553486665	0.0380669282737	0.118450951314	-28.9231763541	20.2615613001	-27.8894263512
2	0.437301484134	-0.0869288489855	0.208106925373	0.309783102798	-0.243088608264	1.14329844614	0.000371231812848	0.0645554386121	0.027180672802	-0.0232870292778	0.0247147574537	0.0132527505025	-0.0524408677599	0.00716275943072	-0.0311378006868	0.0748725429506	-0.00442129869452	0.00179308951528	0.0640452325109	2.27761777593E-6	0.068613106006	-30.5139729749	18.0585821969	-11.693759331
3	0.375643481916	-0.147432754117	-0.0800323018037	0.976816125381	0.314140458387	0.763716114317	-0.00104902122632	0.0497585344057	0.0243900605604	-0.0643456859574	0.0376754001368	-0.125672924162	0.00180948373324	0.0684710243143	-0.0230765910579	0.077677555589	-0.0138645446099	0.00660833055072	0.06281303759	0.00411517792475	0.0605319500741	-27.4203717644	6.17457745066	-12.7038123731
4	1.52212980286	-0.403578901831	0.442241688334	2.51701331379	-0.257035753719	2.85515525081	-0.0439751220705	0.103655630647	-0.0369933920429	-0.305013852418	-0.00174364589941	0.173029586761	-0.0790111214739	-0.22176173177	0.00621157214691	0.143017664552	-0.0248587486957	-0.0303614087717	0.123727851835	-0.038432211184	0.0605456741774	-42.8268385435	-13.1501163564	-28.5501629714
5	2.65221297672	-1.03919912083	0.764516779885	2.38749359109	-0.284201790018	1.27978602184	-0.0727139666929	-0.242058295111	-0.620341097249	-0.14330914185	0.0099752247195	0.359908533296	0.146886502112	-0.440400564429	0.00411237039765	0.170851881478	-0.0501496148282	-0.016084254124	0.262142450335	-0.0427298886237	0.193864581207	-46.6592136818	-22.3637420332	-28.9229992241
6	1.48787729173	-1.338043285	0.879761871219	1.83807672537	-0.409135130201	2.60377936907	-0.039244450578	0.169193703902	-0.150000135168	-0.239871235678	0.00566145137191	0.113509009636	0.182598032116	-0.0793161918068	-0.00559552594825	0.159484726466	-0.0501383929932	-0.0282433081289	0.138032146363	-0.0409407392754	0.0979318690715	-41.7323459866	-24.5592716405	-26.5092923842
7	1.55967344073	0.46325163209	-1.33614760139	1.66238655779	-1.39364000211	7.82814963103	0.0210850089111	0.0566247871223	-0.292217416072	-0.186065983012	-0.142900286414	0.040564985971	0.687317704137	0.225421262444	0.0856210535414	0.135230622582	0.0202061391144	-0.0087102060068	0.119874906148	-0.0654165658514	0.123842801482	-32.4480413095	-29.1100087375	-25.215018729
8	0.497941901378	0.411936395581	0.106963537758	0.872360654739	-0.0693590654011	2.0500950488	-0.161660902688	0.176208084229	-0.374863352579	-0.122642943655	-0.0525742080218	-0.162448088227	0.0974143309097	0.040710459232	0.16192930576	0.106567415267	-0.00020454276724	0.0129557570297	0.092776644492	-0.0256308628653	0.102186573789	-36.254654799	-19.6051443157	-21.8831272391
9	0.518769937405	-0.23345567678	-0.509386871803	0.288373939393	0.0489064427663	1.43741754104	-0.00399807918329	0.0400781397997	-0.106727238076	-0.0499226921222	-0.0163328174398	0.0923878891812	0.045556027984	-0.0742640365203	0.0563813468816	0.0462941448623	-0.011777965908	-0.0108448924164	0.0669487398641	-0.00729847238604	0.0917872477821	-42.316010368	-22.0965107976	-6.74511404103
10	0.605890881624	-0.268018675352	-0.715852105606	1.0266791042	0.732557780281	2.3322320017	0.0581987213836	0.0669620307766	-0.0407348345048	-0.166629727904	-0.0299824739439	0.109016397658	-0.1906107653	-0.00966809399604	-0.0782528344403	0.0769011358295	-0.015061083263	-0.0282367835847	0.0676916779478	0.0231471557157	0.0821683167046	-39.6999987485	-9.69911499295	-11.6555660164
11	1.8534950881	0.965224542046	-1.36134472178	0.552520699528	-0.614226096544	1.84739102325	-0.0215406904352	-0.0155951551388	-0.0170647469244	0.0251508948442	0.000114220652674	-0.0434207640963	0.0466467525348	0.0745487781183	0.0078414367991	0.0540877910446	0.0173461175089	-0.0166579650691	0.032623089945	-0.00519572225131	0.0487425247964	-33.4966575958	-14.2406279635	-7.94989366877
12	0.650672675571	0.143227925823	0.0746872060432	0.790864585115	-0.0630967411913	1.02906229034	-0.258444764114	0.140293781474	-0.25400295714	-0.0062422186546	0.149312864771	0.241714749289	0.293813710962	-0.213490043638	0.0578863188491	0.100436753283	-0.0544522148118	0.00356765486579	0.0814723065447	0.0153236657885	0.166064801613	-45.3125018049	-10.4342939292	-14.6492940777
13	1.33680354977	0.563655937469	-1.03227393594	1.55301882419	-0.959888780604	2.01786589289	-0.0319825486496	0.0256818744986	-0.122462141932	-0.104275644531	0.108546007562	0.382625901866	0.168206840973	-0.205460069476	-0.0628745845737	0.08586354113	-0.0097583025243	-0.029063082684	0.154763632468	0.0229374612687	0.150336286953	-55.5518586198	-2.86035932126	-11.1864661927
14	1.49194250886	0.402284457196	0.29544645385	0.699846264958	-0.214042965402	0.504607044729	-0.177164641159	0.225613602823	-0.0293138270924	-0.172178031498	0.0648643501179	-0.0220394053303	-0.0349899968083	-0.0560278844239	0.0824167553947	0.123234892085	0.000637719968435	-0.0144835000774	0.0904478891532	-0.0141444844774	0.0478841033331	-35.5828079255	-4.26973263066	-23.1189619197
15	1.72814190971	0.681731744998	1.61684513684	2.4541621527	-0.57726297436	2.25803364075	-0.0441310426604	-0.0819059272545	0.121126475682	0.188292178771	0.0262846234985	0.0947329597785	0.0141458584151	-0.0994358782988	0.0586784110727	0.0865540832006	-0.0103651882861	-0.00593223101097	0.0367948245637	0.00470293611654	0.0349477983271	-44.0876963446	2.27684892916	-9.26956823609
16	1.92123070669	1.16829544465	0.252216677168	1.52587806855	0.208526331945	2.51447387851	0.18192658793	-0.315500604935	-0.443786114654	0.490535803885	-0.196088160911	-0.44641854233	0.266602632757	0.298649711497	0.0335472039692	0.256072192224	-0.00671982180052	-0.047114401794	0.225317524456	0.0994132103357	0.155313393791	-32.1667191779	-18.783992604	25.4757949387
17	1.15415244429	-0.0450705445715	0.224700405505	0.218958331448	-0.546600440559	1.57170765669	-0.0234589347573	-0.118349478989	-0.415746140769	0.423747269217	-0.0657422786831	-0.142541096883	0.22975329014	0.0772145895582	-0.0440039939672	0.366202839995	-0.017335593104	-0.00446622176101	0.115691965185	0.156616764509	0.159779377574	-41.5749462484	-26.2219584902	22.8562367502
18	0.774643625063	-0.281100458742	-0.205689673715	0.87381615097	0.425227999592	1.5682350719	-0.0924467502183	-0.19705783045	-0.274942870069	0.114465593195	-0.0186339635686	0.0922009730509	0.062274306084	0.109922770035	0.0594024602472	0.100410572601	0.00173476539631	0.00701833772078	0.0804032866741	0.0202419507897	0.0911822131298	-33.181090544	-21.5163582563	8.42550045393
19	0.928000926031	-0.0454692120719	-0.0156453775572	0.830023889139	0.0421903694614	0.746745427476	-0.0216457156448	-0.118929459451	-0.0721430808064	0.107262166477	0.0140409177431	-0.00288052329761	0.040066823855	-0.0134735980044	0.0209470240221	0.0701698177142	0.00529622744471	-0.0053701949054	0.0560157174127	0.0139269765927	0.0548942952524	-37.2973743019	-14.9911873103	8.39290885813
20	2.32803722139	3.49472892073	-0.664539055384	5.32437387041	-0.585817154252	2.32935794454	0.0755732262539	-0.126826661081	-0.0683201824959	0.506424748733	0.343987731183	-0.141091035755	-0.0436759510443	-0.418976252491	-0.374854811759	0.274220797456	0.0667155080591	0.0184795377413	0.36979487877	0.0365362526465	0.568044721824	-12.3327744423	-27.7680960279	12.2170193704
21	1.05533262693	0.419288799713	0.238034555037	0.985301011157	0.020533471748	0.687038118608	0.00383075330221	-0.0943511289488	-0.14950142689	0.0750400838297	-0.00676028353507	-0.160902680734	0.0852634399525	0.11985114877	0.00665232931141	0.104504430039	0.0225014526942	-0.0231121071897	0.0735293794123	0.0082236479998	0.0911042003034	-25.6626320429	-4.82920461608	11.9576423564
22	1.33122539339	1.05241878146	-0.336291826	1.99940607658	0.0157824059651	1.97079307039	0.161295181565	-0.334069559526	0.251169466958	0.560617025174	-0.178111731218	0.455092858623	-0.0286767762411	-0.300755084525	0.0331262242732	0.188817707618	-0.0222306799222	0.0328857454855	0.214135257857	-0.0915831344852	0.0992266126293	-38.6039875269	15.0852539997	25.3321857752
23	2.31436718661	0.597674461665	-0.493465358239	0.224858593299	-0.390599541594	1.80533165073	0.132493840779	-0.138963503415	0.714948331777	0.545560360081	-0.319170959766	0.468239290829	-0.371739847429	-0.415794651666	-0.293966848035	0.268361477206	0.0627551075504	0.0587984608463	0.274402945983	-0.153953753166	0.274629095949	-38.1793243257	24.1505459772	25.7402935356
24	1.5298819607	0.832745534184	-0.55790388909	1.13026896991	0.362251184021	2.21049845197	0.0754821679181	-0.158133210723	0.239058095217	0.272128726602	-0.146451832844	0.180612410467	-0.462734675134	-0.0434977188925	-0.0573025227914	0.215082442111	0.0116639854864	0.0149735048118	0.18403578562	-0.135865611384	0.221707654817	-34.0439239024	25.5672783413	23.225310709
25	1.15335171928	0.182013923096	0.175024109662	1.50604336833	-0.795249959606	1.76024288016	0.0413646902345	-0.32140831481	0.274046099628	0.12971365799	-0.141134685628	0.0723532458051	-0.526787170908	0.294813932375	-0.00736062426174	0.199405865193	-0.113157352229	-0.131840426445	0.146408553889	-0.332527570445	0.00795496846683	-23.9784478548	27.6074328263	21.7235155241
26	0.45792992994	-0.142964176419	-0.00721836564915	0.914813870766	-0.40935960723	1.08091459969	-0.0689513882243	-0.112418994314	0.1775616335	0.138826890788	0.0172927220761	-0.00260280208916	-0.109600148644	-0.0957125354172	0.0276120044074	0.062076150643	0.00988998271494	0.00147644702688	0.0861775033283	-0.0267621616247	0.102615734256	-37.3528348552	21.5094643548	8.4233899388
27	0.716246104304	0.0179725368389	0.0281417723443	0.956648403019	-0.188782378245	0.878702093858	-0.00794076604806	-0.10157409244	0.0198866854402	0.116798173425	0.0304891974872	0.0133257008824	-0.0265137593231	0.0270946637112	0.00390760719598	0.0435593014064	-0.00261223712663	0.00124490226953	0.0690594270815	-0.0223579825436	0.0661133599503	-33.1001245356	16.7479800433	8.15787173649
28	0.751488738079	-0.405625265399	0.173391266117	1.41551680907	-0.603161263561	1.25838095012	0.0104333542192	-0.0176424327162	-0.0134131402218	-0.00470025891572	-0.0267244850173	-0.052498177182	-0.00796255599647	0.0815111991175	0.0363989226215	0.0550139091996	-0.0116806620012	-0.00334743612781	0.0549212710369	-0.00766116382874	0.0354207959273	-29.7518460754	13.2460916947	4.95801703158
29	0.533689752153	0.0775279282394	-0.3349575422	1.15546860282	-0.205875060274	0.906989397956	-0.277417420116	-0.229233850338	0.375253130943	0.181762122	0.141362128519	0.216284997198	-0.33233130269	-0.146694926439	-0.0506295544707	0.121599885049	0.0544278527793	-0.022065795904	0.0891976480459	-0.0293798740927	0.151961925342	-40.2432404163	12.190042882	13.6968314048
30	0.651152173677	0.323811696938	-0.0360888267914	0.202796719016	0.284299777559	2.08327506961	-0.191567421454	-0.214304220614	0.290804514885	0.224348131168	0.116095658273	0.206096986895	-0.3798450217	-0.275132209279	-0.0213521317087	0.378708297358	0.0615720814736	0.014083315615	0.312120694277	-0.0576163019401	0.562064213596	-58.5378531951	27.5321057934	12.1109938097
31	0.876433533971	0.1143974457	0.151412026632	1.37549804102	-0.497175963902	1.47712339912	0.00405255837981	0.030256562367	0.230087163573	-0.000303685081093	0.0867732390457	0.236579927468	-0.153471796145	-0.172172723418	-0.00110785000399	0.0991049351661	0.0292313358627	0.0253564443364	0.147581724422	-0.00285893330199	0.163087239579	-53.6487954239	7.53966656195	8.74599831091
32	0.844509742491	0.130608114864	-0.106114702039	0.962495591014	-0.0190485884624	0.56112607652	0.0354747570461	-0.183448855926	0.0307360107501	0.127579339968	-0.0403104778004	0.0242168901742	-0.03463702926	-0.0526782543352	0.0194425612822	0.0836919050957	0.00279632248107	0.0124088810279	0.0768669252302	-0.00043693348057	0.0503281643594	-38.2838715137	2.81465123849	14.7855302343

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 1 through 82 )	A	A	1 - 82	1 - 82
2	2	chain 'A' and (resid 83 through 158 )	A	A	83 - 158	83 - 158
3	3	chain 'A' and (resid 159 through 269 )	A	A	159 - 269	159 - 259
4	4	chain 'B' and (resid 3 through 31 )	B	E	3 - 31	1 - 29
5	5	chain 'B' and (resid 32 through 53 )	B	E	32 - 53	30 - 51
6	6	chain 'B' and (resid 54 through 67 )	B	E	54 - 67	52 - 65
7	7	chain 'B' and (resid 68 through 82 )	B	E	68 - 82	66 - 80
8	8	chain 'B' and (resid 83 through 99 )	B	E	83 - 99	81 - 97
9	9	chain 'B' and (resid 100 through 137 )	B	E	100 - 137	98 - 135
10	10	chain 'B' and (resid 138 through 158 )	B	E	138 - 158	136 - 156
11	11	chain 'B' and (resid 159 through 182 )	B	E	159 - 182	157 - 180
12	12	chain 'B' and (resid 183 through 209 )	B	E	183 - 209	181 - 197
13	13	chain 'B' and (resid 210 through 235 )	B	E	210 - 235	198 - 223
14	14	chain 'B' and (resid 236 through 255 )	B	E	236 - 255	224 - 243
15	15	chain 'B' and (resid 256 through 269 )	B	E	256 - 269	244 - 257
16	16	chain 'C' and (resid 3 through 53 )	C	I	3 - 53	1 - 51
17	17	chain 'C' and (resid 54 through 82 )	C	I	54 - 82	52 - 80
18	18	chain 'C' and (resid 83 through 112 )	C	I	83 - 112	81 - 110
19	19	chain 'C' and (resid 113 through 199 )	C	I	113 - 199	111 - 197
20	20	chain 'C' and (resid 200 through 212 )	C	I	200 - 212	198 - 210
21	21	chain 'C' and (resid 213 through 269 )	C	I	213 - 269	211 - 267
22	22	chain 'D' and (resid 3 through 31 )	D	N	3 - 31	1 - 29
23	23	chain 'D' and (resid 32 through 53 )	D	N	32 - 53	30 - 51
24	24	chain 'D' and (resid 54 through 67 )	D	N	54 - 67	52 - 65
25	25	chain 'D' and (resid 68 through 82 )	D	N	68 - 82	66 - 80
26	26	chain 'D' and (resid 83 through 112 )	D	N	83 - 112	81 - 110
27	27	chain 'D' and (resid 113 through 158 )	D	N	113 - 158	111 - 156
28	28	chain 'D' and (resid 159 through 182 )	D	N	159 - 182	157 - 180
29	29	chain 'D' and (resid 183 through 199 )	D	N	183 - 199	181 - 197
30	30	chain 'D' and (resid 200 through 212 )	D	N	200 - 212	198 - 210
31	31	chain 'D' and (resid 213 through 235 )	D	N	213 - 235	211 - 233
32	32	chain 'D' and (resid 236 through 269 )	D	N	236 - 269	234 - 267

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