PDB-7l6c: Crystal Structure of Enoyl-[acyl-carrier-protein] reductase InhA ...

ID or keywords:

Entry

Database: PDB / ID: 7l6c

Title

Crystal Structure of Enoyl-[acyl-carrier-protein] reductase InhA from Mycobacterium abscessus in complex with NAD

Components

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

Keywords

OXIDOREDUCTASE / SSGCID / Enoyl-[acyl-carrier-protein] reductase /

InhA / MAB_2722c / NAD /

Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

trans-2-enoyl-CoA reductase (NADH) activity / Enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / Enoyl-(Acyl carrier protein) reductase / fatty acid biosynthetic process / NAD(P)-binding domain superfamily / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Enoyl-[acyl-carrier-protein] reductase [NADH]

Function and homology information

Biological species

Mycobacteroides abscessus (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 1.85 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	Dec 23, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 13, 2021	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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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/l6/7l6c ftp://data.pdbj.org/pub/pdb/validation_reports/l6/7l6c	HTTPS FTP

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Related structure data

Related structure data	7kliSC 7u0mC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2aqh-1 2aq8-1 3oey-1 6yuu-1 5g0w-d 5oil-1 4oxk-d 4trn-1 5vrn-7 4dre-1 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

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

1

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	206.660, 92.630, 98.130
Angle α, β, γ (deg.)	90.000, 118.318, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
Symmetry operation	#1: x,y,z #2: -x,y,-z #3: x+1/2,y+1/2,z #4: -x+1/2,y+1/2,-z

Components on special symmetry positions

ID	Model	Components
1	1	A-446- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 3 through 18 or resid 20...
d_2	ens_1	(chain "B" and (resid 3 through 18 or resid 20...
d_3	ens_1	(chain "C" and (resid 3 through 18 or resid 20...
d_4	ens_1	(chain "D" and (resid 3 through 18 or resid 20...

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	GLY	ASP	A	1 - 16
d_1	2	ens_1	SER	ALA	A	18 - 32
d_1	3	ens_1	LEU	ASP	A	34 - 40
d_1	4	ens_1	LEU	PRO	A	42 - 53
d_1	5	ens_1	PRO	GLY	A	55 - 100
d_1	6	ens_1	PHE	ALA	A	106 - 152
d_1	7	ens_1	PRO	ALA	A	154 - 155
d_1	8	ens_1	ASN	ALA	A	157 - 174
d_1	9	ens_1	GLU	MET	A	176 - 197
d_1	10	ens_1	ALA	VAL	A	199 - 201
d_1	11	ens_1	ALA	GLN	A	204 - 211
d_1	12	ens_1	MET	GLN	A	213 - 222
d_1	13	ens_1	ALA	ALA	A	224 - 237
d_1	14	ens_1	THR	LEU	A	239 - 267
d_1	15	ens_1	NAD	NAD	B
d_2	1	ens_1	GLY	ASP	F	2 - 17
d_2	2	ens_1	SER	ALA	F	19 - 33
d_2	3	ens_1	LEU	ASP	F	35 - 41
d_2	4	ens_1	LEU	PRO	F	43 - 54
d_2	5	ens_1	PRO	GLY	F	56 - 101
d_2	6	ens_1	PHE	ALA	F	107 - 153
d_2	7	ens_1	PRO	ALA	F	155 - 156
d_2	8	ens_1	ASN	ALA	F	158 - 175
d_2	9	ens_1	GLU	MET	F	177 - 198
d_2	10	ens_1	ALA	VAL	F	200 - 202
d_2	11	ens_1	ALA	GLN	F	205 - 212
d_2	12	ens_1	MET	GLN	F	214 - 223
d_2	13	ens_1	ALA	ALA	F	225 - 238
d_2	14	ens_1	THR	LEU	F	240 - 268
d_2	15	ens_1	NAD	NAD	G
d_3	1	ens_1	GLY	ASP	I	1 - 16
d_3	2	ens_1	SER	ALA	I	18 - 32
d_3	3	ens_1	LEU	ASP	I	34 - 40
d_3	4	ens_1	LEU	PRO	I	42 - 53
d_3	5	ens_1	PRO	GLY	I	55 - 100
d_3	6	ens_1	PHE	ALA	I	106 - 152
d_3	7	ens_1	PRO	ALA	I	154 - 155
d_3	8	ens_1	ASN	ALA	I	157 - 174
d_3	9	ens_1	GLU	MET	I	176 - 197
d_3	10	ens_1	ALA	VAL	I	199 - 201
d_3	11	ens_1	ALA	GLN	I	204 - 211
d_3	12	ens_1	MET	GLN	I	213 - 222
d_3	13	ens_1	ALA	ALA	I	224 - 237
d_3	14	ens_1	THR	LEU	I	239 - 267
d_3	15	ens_1	NAD	NAD	J
d_4	1	ens_1	GLY	ASP	L	1 - 16
d_4	2	ens_1	SER	ALA	L	18 - 32
d_4	3	ens_1	LEU	ASP	L	34 - 40
d_4	4	ens_1	LEU	PRO	L	42 - 53
d_4	5	ens_1	PRO	GLY	L	55 - 100
d_4	6	ens_1	PHE	ALA	L	106 - 152
d_4	7	ens_1	PRO	ALA	L	154 - 155
d_4	8	ens_1	ASN	ALA	L	157 - 174
d_4	9	ens_1	GLU	MET	L	176 - 197
d_4	10	ens_1	ALA	GLN	L	199 - 209
d_4	11	ens_1	MET	GLN	L	211 - 220
d_4	12	ens_1	ALA	ALA	L	222 - 235
d_4	13	ens_1	THR	LEU	L	237 - 265
d_4	14	ens_1	NAD	NAD	M

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.773335035658, 0.527069939099, -0.352349545085), (0.52610506753, 0.223369536192, -0.820560484194), (-0.353788609968, -0.819941052515, -0.450033654139)	-100.860291896, 106.422645258, 94.122869887
2	given	(-0.744994968365, -0.441427374178, -0.500124354973), (-0.445735280365, -0.228370961898, 0.865544200835), (-0.496288783824, 0.867749144101, -0.0266245368554)	-50.1092658976, -18.6305859055, -9.20446254033
3	given	(0.527670972992, -0.0958757070437, 0.844020848712), (-0.0984318797456, -0.993817887018, -0.0513534077954), (0.843726560748, -0.0559808560253, -0.533846077486)	-67.4299352317, 82.7894559819, 131.630993097

#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-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide Mass: 663.425 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: NAD*YM
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 866 / 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: 3.48 Å³/Da / Density % sol: 64.6 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.27 Details: Optimization condition around RigakuReagents JCSG+ E1: 100mM Sodium cacodylate / HCl pH 6.27, 1090mM sodium citrate tribasic: MyabA.00710.a.B1.PS38577 at 23.06mg/ml + 4mM NAD: tray: 319064 ...Details: Optimization condition around RigakuReagents JCSG+ E1: 100mM Sodium cacodylate / HCl pH 6.27, 1090mM sodium citrate tribasic: MyabA.00710.a.B1.PS38577 at 23.06mg/ml + 4mM NAD: tray: 319064 c9: cryo: 20% EG + 4mM NAD: puck: ZXC1-5.

Crystal

Density Matthews: 3.48 Å³/Da / Density % sol: 64.6 %

Crystal grow

Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.27
Details: Optimization condition around RigakuReagents JCSG+ E1: 100mM Sodium cacodylate / HCl pH 6.27, 1090mM sodium citrate tribasic: MyabA.00710.a.B1.PS38577 at 23.06mg/ml + 4mM NAD: tray: 319064 ...

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.5418 Å

Detector

Type: RIGAKU SATURN 944+ / Detector: CCD / Date: Dec 1, 2020

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.5418 Å / Relative weight: 1

Reflection

Resolution: 1.85→50 Å / Num. obs: 138659 / % possible obs: 99.7 % / Redundancy: 16.298 % / B_iso Wilson estimate: 33.792 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.074 / R_rim(I) all: 0.076 / Χ²: 0.926 / Net I/σ(I): 25.53

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
1.85-1.9	9.292	0.593	3.14	10100	0.905	0.627	99.3
1.9-1.95	9.629	0.454	4.16	10001	0.941	0.479	99.8
1.95-2.01	10.026	0.358	5.5	9629	0.962	0.376	100
2.01-2.07	11.252	0.275	7.75	9432	0.98	0.288	99.7
2.07-2.14	13.502	0.23	10.41	9188	0.989	0.239	99.9
2.14-2.21	14.87	0.175	14.51	8824	0.994	0.182	99.8
2.21-2.29	15.565	0.152	17.07	8505	0.995	0.157	99.8
2.29-2.39	16.409	0.131	20.38	8195	0.997	0.135	99.8
2.39-2.49	17.542	0.119	23.29	7879	0.997	0.123	99.8
2.49-2.62	19.499	0.107	27.62	7542	0.998	0.11	99.8
2.62-2.76	22.255	0.094	34.3	7195	0.998	0.096	99.7
2.76-2.93	22.223	0.084	38.75	6744	0.999	0.086	99.8
2.93-3.13	21.89	0.079	43.4	6387	0.999	0.081	99.7
3.13-3.38	21.503	0.07	49.81	5949	0.999	0.072	99.8
3.38-3.7	21.011	0.064	54.2	5503	0.999	0.066	99.7
3.7-4.14	20.822	0.061	57.64	4935	0.999	0.063	99.8
4.14-4.78	20.865	0.058	59.32	4402	0.999	0.059	99.6
4.78-5.85	20.964	0.057	58.61	3719	0.999	0.059	99.7
5.85-8.27	20.875	0.052	59.08	2911	0.999	0.054	99.5
8.27-50	20.349	0.046	60.5	1619	0.998	0.047	98.5

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHENIX	1.19rc 4035	refinement
PDB_EXTRACT	3.27	data extraction
PHASER		phasing
PHENIX		model building
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: apo structure, PDB code 7KLI

7kli

Resolution: 1.85→46.31 Å / SU ML: 0.2007 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.9482
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2185	2015	1.45 %	0
R_work	0.1896	136621	-	-
obs	0.19	138636	99.92 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 31.79 Å²

Refinement step

Cycle: LAST / Resolution: 1.85→46.31 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7867	0	188	866	8921

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0082	8365
X-RAY DIFFRACTION	f_angle_d	0.9543	11405
X-RAY DIFFRACTION	f_chiral_restr	0.0596	1305
X-RAY DIFFRACTION	f_plane_restr	0.01	1555
X-RAY DIFFRACTION	f_dihedral_angle_d	11.6636	3115

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.880105021145
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	1.14048313825
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	0.74620616986

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 (%)
1.85-1.9	0.2764	108	0.2323	9605	X-RAY DIFFRACTION	99.42
1.9-1.95	0.2835	102	0.2275	9788	X-RAY DIFFRACTION	99.91
1.95-2	0.3096	120	0.2223	9721	X-RAY DIFFRACTION	99.99
2-2.07	0.2395	128	0.2063	9743	X-RAY DIFFRACTION	99.98
2.07-2.14	0.2318	145	0.1972	9778	X-RAY DIFFRACTION	99.98
2.14-2.23	0.2244	173	0.1898	9688	X-RAY DIFFRACTION	99.96
2.23-2.33	0.2283	142	0.1886	9771	X-RAY DIFFRACTION	99.93
2.33-2.45	0.2106	165	0.1914	9723	X-RAY DIFFRACTION	99.95
2.45-2.61	0.2201	170	0.1995	9680	X-RAY DIFFRACTION	99.98
2.61-2.81	0.231	157	0.1949	9781	X-RAY DIFFRACTION	99.97
2.81-3.09	0.2403	151	0.1942	9814	X-RAY DIFFRACTION	99.97
3.09-3.54	0.2055	125	0.1866	9791	X-RAY DIFFRACTION	99.99
3.54-4.46	0.1936	159	0.1694	9796	X-RAY DIFFRACTION	100
4.46-46.31	0.2093	170	0.1838	9942	X-RAY DIFFRACTION	99.88

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	2.82661039981	0.55434796599	-0.301488313486	3.5788775867	0.351591593347	2.19517713846	0.0278009152736	0.204035046703	-0.170954537859	-0.232407582182	-0.047656367012	-0.242250880905	0.249670432725	0.0806471926856	-0.00206824255983	0.227034960298	0.0335632049334	0.0565424984309	0.258130126551	-0.0123049401933	0.164214226209	-35.8452012833	36.9596412222	30.3907083541
2	4.73477353793	2.97458197762	-0.56913905225	6.40964207094	-0.476547663111	1.52102255062	-0.134819501996	0.424559551902	0.0880382800987	-0.37505879925	0.0837714182214	-0.504595462433	0.00526246510069	0.269101861995	0.079852085548	0.20681171981	0.0482731084449	0.0547409176253	0.349346452927	0.010942592647	0.204924244917	-30.1081642875	44.2954648857	26.4181236657
3	2.91639335234	-2.70787097588	0.132770856564	6.07289176251	1.20406837844	1.86331288609	0.0294718068069	0.405502163645	0.190447168214	-0.688197988525	0.051191403811	-0.132045583724	-0.17018266025	-0.0639144663394	-0.100679504758	0.218699741087	-0.0073541406657	0.068772597723	0.340735744619	0.0587933894968	0.201373300763	-34.9815984524	47.1770415652	25.0673718682
4	1.98664834443	0.154768857681	1.71469723907	9.71641854009	3.31318934746	2.52269206226	0.109564473805	0.435983825347	0.208380844833	-0.906999672496	-0.092801843983	-0.213291143294	-0.558178395216	-0.0384362197618	0.037032444405	0.38164406503	0.0532162512585	0.0374759887461	0.421689260882	0.0781886201978	0.226451021239	-42.5278302306	50.6748270908	19.423733129
5	0.197573037923	-0.620619487677	-0.718441228784	3.33257004432	2.42708388579	4.27471526685	-0.0839720158734	0.581113848601	0.152726624935	-0.405445054489	0.20889055419	0.00503544319928	-0.222309722495	0.061739926008	-0.107064716383	0.197047920974	-0.0206279513318	0.0219728703153	0.35112111873	0.0316577506675	0.128045379554	-42.5188640384	45.7493195271	29.1786146029
6	0.805620207596	-0.527066615793	-0.723950944505	1.90677797069	0.757167955821	2.7113092665	0.0276743908707	-0.00627274979051	0.19405713955	-0.0879608942333	-0.0461716055963	-0.159647944653	-0.048303428553	-0.0816064005503	0.0113686190145	0.115723781758	-0.000521548344557	0.010246202401	0.192172943843	0.0393729423676	0.228852591492	-43.2633274553	52.6494481525	41.1440938237
7	5.00262953286	3.95320811933	3.3041130703	6.24693116872	4.86290267169	4.75379951584	-0.061203393199	0.235733429292	0.0749865511257	-0.0351488079679	0.0358821886336	0.130662544836	-0.123170611689	0.0742102231532	0.0276683868582	0.172599113674	0.0186171094648	0.0178521555941	0.131321499568	0.0315887971968	0.135199823266	-51.5619036672	49.7514356701	40.3016201983
8	4.52366674616	1.1252630083	1.383996597	1.05167699226	-0.0424574115168	0.585586339785	-0.106502976792	-0.0146412117892	-0.083106269148	-0.0564607471578	0.0627812669567	-0.149943866153	-0.151923441952	0.136174511133	0.0250779678854	0.189718086378	0.0150058030811	0.0180821844798	0.280368933432	-0.015013958788	0.191595219915	-35.984487511	45.5384825163	43.7859818456
9	1.56112627856	1.67845446676	0.398221426354	4.31860040053	1.61262949744	1.89621557301	0.126738806395	-0.00158271487592	0.112643199914	0.220125886397	0.0598803016026	-0.255482432879	0.00572086459278	0.322809963676	-0.153192936895	0.197762519267	0.0233258649937	-0.0227611767614	0.36444892457	-0.000111034244852	0.262308093454	-32.0938166443	40.7964549113	54.6705166777
10	4.79205819295	0.0535564188595	-0.314906368882	1.51248187328	0.153685234085	0.929317269156	-0.19739102051	0.0958660149034	-0.316289751829	-0.155944991712	0.101280657981	-0.0540921731831	0.103896844117	0.111537664108	0.103906657609	0.244132817974	-0.00933429650458	0.0272370938252	0.208028406771	-0.0215326392322	0.195401798782	-45.9030497566	32.6229339026	36.4959125859
11	4.82174174551	-0.480614330421	-2.16949275612	5.9475442456	-0.695302728518	1.23738614097	0.0769049882081	-0.162306580235	-0.166237708086	0.224965463563	-0.0564557599536	-0.112615965013	0.134089562711	0.316881424334	-0.0161177175117	0.149358906654	-0.015163915245	-0.00609448127235	0.175169895974	0.0055799649516	0.150929632158	-44.9660671819	36.8188341483	52.3264430091
12	2.68789775017	0.284755980386	-0.552621663489	2.1581892958	-0.142282187567	3.18978694868	-0.0850428611261	-0.253803433772	0.436940149245	0.225367333047	0.0301499789756	0.307877267785	-0.147317810676	-0.238940034723	0.0396119221422	0.273495318452	0.0745372954976	-0.00231075564628	0.21426523996	-0.0912827355257	0.358292717371	-64.3631879325	70.8501633991	63.2994093326
13	2.66902433023	-0.861728187067	-0.317331051686	2.34286325814	-0.357488533181	2.52481137214	-0.167602070568	-0.0754872670703	0.722321948009	0.163207681895	-0.0272990010271	0.283309708617	-0.585322054529	-0.0439565786321	0.136939311312	0.332599526531	0.0566237149524	-0.0856331341627	0.211806811416	-0.071548573503	0.548560733839	-63.4792205097	79.1938608305	57.0762533668
14	2.96143895819	-0.313761712012	-0.465235761822	2.69518186815	1.5156996991	1.98890818839	0.057270552249	-0.159597450779	0.956990315011	0.0623717414431	0.188094720939	-0.407797823241	-0.479650638259	0.167307598324	-0.227212276656	0.310154143422	0.0317406352538	-0.0563789926571	0.184638280124	-0.0455136157696	0.477735507432	-53.132245877	78.6698726999	58.0250504546
15	1.4321520226	-0.356089296934	-0.501640866956	1.94522464101	0.461348996178	1.95472864272	-0.0337983992716	-0.0779672738818	0.352295600457	-0.00883019417477	0.00465607914447	-0.0869175665884	-0.209782065878	-0.0572654682164	0.0511048195563	0.13664781384	0.026874367466	-0.00188505061134	0.114974598167	0.00476135512618	0.236418722287	-53.3432210974	61.9704155159	50.0331231611
16	4.11209711554	-0.0368501271576	0.387233039185	2.57598098416	-0.705842977967	1.30973409335	-0.217963545095	0.325350151036	0.535907524612	-0.57726112025	0.100592935981	0.576127710503	-0.521559416568	-0.420563561993	0.147405435762	0.395914128603	0.101519093078	-0.108695558822	0.273428457866	-0.0284509103774	0.425642722105	-65.4963461559	60.9119920813	49.3306764141
17	2.24615440967	0.339305230044	0.278669295819	1.39804079457	1.0177855533	1.73072971013	0.00115169129826	0.110995342282	0.188861125555	-0.216896387036	-0.0504325749985	0.231686110998	-0.277180041463	-0.228286033514	0.0995466352541	0.243184372293	0.0695091671785	0.00803854359026	0.202614614205	0.00882365225625	0.260917930628	-68.4963463387	56.1314342268	56.1438276101
18	4.42335666648	-1.09977226753	-1.81890071525	3.56955147533	-1.75892347866	2.25522644894	-0.11493007765	0.067907091157	-0.0674165653595	-0.218829126333	0.0358487500566	0.32410728654	0.112377982279	-0.234596733318	0.0683932718534	0.191129929964	0.0437716216744	-0.00285452008879	0.200923926253	-0.0261305726649	0.146112060678	-65.1523934361	48.197459856	56.3262841457
19	2.18614431739	-0.04951717834	-0.299979171729	2.53029617936	-0.18387249231	2.89393356049	0.0207771016309	0.286614501885	-0.236654021463	-0.292492304621	0.03623233836	-0.00467304664958	0.548112147834	0.0212442095805	-0.107354176625	0.323916996127	0.000568547387283	-0.00384360079559	0.152066485253	-0.0438682598544	0.300788260169	-55.0661499028	15.2847740655	39.9008024085
20	0.696943461362	0.895318119796	0.563869638672	1.33986941337	0.740567392163	0.543481594516	-0.0516708787891	0.156681626118	-0.541348922809	-0.286993639744	-0.0872940346751	0.160657835973	0.587931766102	-0.267644864981	-0.0827606542061	0.461140719602	-0.051660362889	-0.0617770844854	0.214569960614	-0.0285806668017	0.416042119277	-60.3698723525	7.79987451236	43.2428684081
21	1.89673240024	-0.0344739474062	-0.044218782617	2.1312911609	0.0348924027484	2.55870491674	-0.0739556273801	-0.126652206516	-0.539964872196	0.124731273223	0.116577248479	-0.114465560157	0.807944282154	0.0936322850599	-0.0321568702969	0.461363344117	-0.00965821534945	-0.0679465479859	0.195384752611	0.0499663933284	0.41919289639	-53.9707463348	6.6611941358	52.0799866875
22	2.92655029201	-0.600814359834	-0.634428292716	1.9438650677	0.482490128183	1.90138586541	0.0129268476779	-0.111776354062	-0.226358104703	0.0543690355297	-0.0114428493522	0.0796616064738	0.203043387401	-0.0389818642494	0.00697923767206	0.214706997702	-0.0315224562857	-0.0210501194183	0.138949313138	0.041893082188	0.166701928631	-58.4381094268	23.6778620978	56.3928774556
23	0.619922699487	-0.233251314462	0.432962225676	1.53013288848	0.0482314098879	1.557899294	-0.16944474823	-0.432166469311	-0.530050378767	0.0486763029609	0.0143014243987	0.467395945873	0.21040292699	-0.492494525363	-0.0402284249594	0.238456464351	-0.0447555481253	0.0159970271308	0.234171440304	-0.0296689951639	0.314673786095	-64.2984531563	25.3433846709	47.5978959417
24	3.97695942188	0.195216428995	0.353184857344	1.473688106	-0.123824985877	1.47780225252	0.120207803271	0.064662946357	-0.0120829963488	0.0763960680631	-0.0345181205458	0.562258818293	0.177007972356	-0.568941572163	0.0127074615686	0.257833612318	-0.0477013198846	-0.0348818904612	0.289570227437	-0.0228200826467	0.3303555471	-71.8931201113	33.1667291138	39.3235325015
25	3.03363878704	-0.0923979546951	0.646722939306	1.29708904971	-0.189445627103	1.59739929508	0.0669418624612	0.0198824276207	-0.0884964031006	-0.0662402994681	-0.0534581766829	-0.0218789330065	0.077550138461	-0.0718143973396	-0.00788457479891	0.191888383632	-0.0123975363665	0.0209035742685	0.171564913215	-0.0192246736062	0.150247973587	-52.9177593379	31.0909071323	42.2073355929
26	1.87983775874	0.977822909729	-0.255039744309	1.85968415995	0.630051487206	2.44190665576	0.164071588573	-0.496977386224	-0.00810504510502	0.309648209593	-0.160648265877	0.104887427738	0.11472000811	-0.413747021031	0.0166866290352	0.297440854029	-0.0103190230908	0.0440962094731	0.518112592734	-0.00937990974247	0.18770571027	-68.1234244188	42.1110884293	85.2543426799
27	1.35014020877	-0.282231836723	-0.19687795251	1.98468072437	0.375181181564	1.7311956632	-0.0292632734739	-0.431238557744	-0.0772148909478	0.196700128154	0.0530399484382	0.0624057443756	0.060755460762	-0.107178147619	-0.00778226722296	0.211371908356	-0.0114684785199	0.0119465226769	0.286414728575	0.0354080965088	0.12823419797	-63.0569177661	34.6857180987	69.9323061239
28	3.21854751547	0.313766510361	-0.114651366962	1.77605426257	0.296993540117	1.81302628328	-0.0540873951053	-0.45928857869	-0.198131372793	0.365950267322	0.0705240324881	-0.226639719485	0.253368539468	0.207976176088	-0.00320287666123	0.289417043095	0.0588441524549	-0.0104463346491	0.273667483443	-0.0271858182619	0.161603958052	-52.1843582726	45.7543931302	71.2534793383

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 3 through 31 )	A	A	3 - 31	1 - 29
2	2	chain 'A' and (resid 32 through 53 )	A	A	32 - 53	30 - 51
3	3	chain 'A' and (resid 54 through 67 )	A	A	54 - 67	52 - 65
4	4	chain 'A' and (resid 68 through 82 )	A	A	68 - 82	66 - 80
5	5	chain 'A' and (resid 83 through 99 )	A	A	83 - 99	81 - 97
6	6	chain 'A' and (resid 100 through 158 )	A	A	100 - 158	98 - 156
7	7	chain 'A' and (resid 159 through 182 )	A	A	159 - 182	157 - 180
8	8	chain 'A' and (resid 183 through 208 )	A	A	183 - 208	181 - 206
9	9	chain 'A' and (resid 209 through 235 )	A	A	209 - 235	207 - 233
10	10	chain 'A' and (resid 236 through 255 )	A	A	236 - 255	234 - 253
11	11	chain 'A' and (resid 256 through 269 )	A	A	256 - 269	254 - 267
12	12	chain 'B' and (resid 2 through 31 )	B	F	2 - 31	1 - 30
13	13	chain 'B' and (resid 32 through 53 )	B	F	32 - 53	31 - 52
14	14	chain 'B' and (resid 54 through 82 )	B	F	54 - 82	53 - 81
15	15	chain 'B' and (resid 83 through 182 )	B	F	83 - 182	82 - 181
16	16	chain 'B' and (resid 183 through 208 )	B	F	183 - 208	182 - 207
17	17	chain 'B' and (resid 209 through 255 )	B	F	209 - 255	208 - 254
18	18	chain 'B' and (resid 256 through 269 )	B	F	256 - 269	255 - 268
19	19	chain 'C' and (resid 3 through 31 )	C	I	3 - 31	1 - 29
20	20	chain 'C' and (resid 32 through 53 )	C	I	32 - 53	30 - 51
21	21	chain 'C' and (resid 54 through 82 )	C	I	54 - 82	52 - 80
22	22	chain 'C' and (resid 83 through 182 )	C	I	83 - 182	81 - 180
23	23	chain 'C' and (resid 183 through 207 )	C	I	183 - 207	181 - 205
24	24	chain 'C' and (resid 208 through 235 )	C	I	208 - 235	206 - 233
25	25	chain 'C' and (resid 236 through 269 )	C	I	236 - 269	234 - 267
26	26	chain 'D' and (resid 3 through 82 )	D	L	3 - 82	1 - 80
27	27	chain 'D' and (resid 83 through 182 )	D	L	83 - 182	81 - 180
28	28	chain 'D' and (resid 183 through 269 )	D	L	183 - 269	181 - 265

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