PDB-8qax: Medicago truncatula HISN5 (IGPD) in complex with MN, FMT, GOL and TRS

ID or keywords:

Entry

Database: PDB / ID: 8qax

Title

Medicago truncatula HISN5 (IGPD) in complex with MN, FMT, GOL and TRS

Components

Imidazoleglycerol-phosphate dehydratase

Keywords

LYASE / HISN5 / IGPD / histidine biosynthesis

Function / homology

Function and homology information

imidazoleglycerol-phosphate dehydratase /

imidazoleglycerol-phosphate dehydratase activity / L-histidine biosynthetic process
Similarity search - Function

Biological species

Medicago truncatula (barrel medic)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.69 Å

Authors

Witek, W. / Ruszkowski, M.

Funding support

Poland, 1items

Citation

Journal: Front Plant Sci / Year: 2024
Title: Targeting imidazole-glycerol phosphate dehydratase in plants: novel approach for structural and functional studies, and inhibitor blueprinting.
Authors: Wojciech Witek / Joanna Sliwiak / Michal Rawski / Milosz Ruszkowski /

Abstract: The histidine biosynthetic pathway (HBP) is targeted for herbicide design with preliminary success only regarding imidazole-glycerol phosphate dehydratase (IGPD, EC 4.2.1.19), or HISN5, as referred ...

History

Deposition	Aug 23, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 10, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8qax.cif.gz	458.5 KB	Display	PDBx/mmCIF format
PDB format	pdb8qax.ent.gz	372.4 KB	Display	PDB format
PDBx/mmJSON format	8qax.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/qa/8qax ftp://data.pdbj.org/pub/pdb/validation_reports/qa/8qax	HTTPS FTP

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Related structure data

Related structure data	18305C 8qavC 8qawC 8qayC 7oj5 C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Experimental dataset #1	Data reference: 10.18150/XWLKP6 / Data set type: diffraction image data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Imidazoleglycerol-phosphate dehydratase

B: Imidazoleglycerol-phosphate dehydratase

C: Imidazoleglycerol-phosphate dehydratase

D: Imidazoleglycerol-phosphate dehydratase

E: Imidazoleglycerol-phosphate dehydratase

F: Imidazoleglycerol-phosphate dehydratase

hetero molecules

138 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Imidazoleglycerol-phosphate dehydratase

B: Imidazoleglycerol-phosphate dehydratase

C: Imidazoleglycerol-phosphate dehydratase

D: Imidazoleglycerol-phosphate dehydratase

E: Imidazoleglycerol-phosphate dehydratase

F: Imidazoleglycerol-phosphate dehydratase

hetero molecules

A: Imidazoleglycerol-phosphate dehydratase

B: Imidazoleglycerol-phosphate dehydratase

C: Imidazoleglycerol-phosphate dehydratase

D: Imidazoleglycerol-phosphate dehydratase

E: Imidazoleglycerol-phosphate dehydratase

F: Imidazoleglycerol-phosphate dehydratase

hetero molecules

A: Imidazoleglycerol-phosphate dehydratase

B: Imidazoleglycerol-phosphate dehydratase

C: Imidazoleglycerol-phosphate dehydratase

D: Imidazoleglycerol-phosphate dehydratase

E: Imidazoleglycerol-phosphate dehydratase

F: Imidazoleglycerol-phosphate dehydratase

hetero molecules

A: Imidazoleglycerol-phosphate dehydratase

B: Imidazoleglycerol-phosphate dehydratase

C: Imidazoleglycerol-phosphate dehydratase

D: Imidazoleglycerol-phosphate dehydratase

E: Imidazoleglycerol-phosphate dehydratase

F: Imidazoleglycerol-phosphate dehydratase

hetero molecules

defined by author&software
Evidence: electron microscopy
554 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	120.587, 120.587, 182.974
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	79
Space group name H-M	I4
Space group name Hall	I4
Symmetry operation	#1: x,y,z #2: -y,x,z #3: y,-x,z #4: -x,-y,z #5: x+1/2,y+1/2,z+1/2 #6: -y+1/2,x+1/2,z+1/2 #7: y+1/2,-x+1/2,z+1/2 #8: -x+1/2,-y+1/2,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 78 through 128 or resid 130 through 260 or resid 302 or resid 903))
d_2	ens_1	(chain "B" and (resid 78 through 128 or resid 130 through 302 or resid 602))
d_3	ens_1	(chain "C" and (resid 78 through 128 or resid 130 through 301 or resid 303))
d_4	ens_1	(chain "D" and (resid 78 through 128 or resid 130 through 260 or resid 302 or resid 602))
d_5	ens_1	(chain "E" and (resid 78 through 128 or resid 130 through 260 or resid 302 or resid 602))
d_6	ens_1	(chain "F" and (resid 78 through 128 or resid 130 through 260 or resid 302 or resid 602))

NCS domain segments:

Ens-ID: ens_1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	1	ALA	ALA	VAL	VAL	A	A	78 - 128	9 - 59
d_1	2	VAL	VAL	ARG	ARG	A	A	130 - 260	61 - 191
d_1	3	MN	MN	MN	MN	A	H	302
d_1	4	FMT	FMT	FMT	FMT	A	J	304
d_2	1	ALA	ALA	VAL	VAL	B	B	78 - 128	9 - 59
d_2	2	VAL	VAL	ARG	ARG	B	B	130 - 260	61 - 191
d_2	3	MN	MN	MN	MN	B	N	301
d_2	4	FMT	FMT	FMT	FMT	B	P	303
d_3	1	ALA	ALA	VAL	VAL	C	C	78 - 128	9 - 59
d_3	2	VAL	VAL	ARG	ARG	C	C	130 - 260	61 - 191
d_3	3	MN	MN	MN	MN	C	U	301
d_3	4	FMT	FMT	FMT	FMT	C	W	303
d_4	1	ALA	ALA	VAL	VAL	D	D	78 - 128	9 - 59
d_4	2	VAL	VAL	ARG	ARG	D	D	130 - 260	61 - 191
d_4	3	MN	MN	MN	MN	D	CA	302
d_4	4	FMT	FMT	FMT	FMT	D	EA	304
d_5	1	ALA	ALA	VAL	VAL	E	E	78 - 128	9 - 59
d_5	2	VAL	VAL	ARG	ARG	E	E	130 - 260	61 - 191
d_5	3	MN	MN	MN	MN	E	IA	302
d_5	4	FMT	FMT	FMT	FMT	F	QA	301
d_6	1	ALA	ALA	VAL	VAL	F	F	78 - 128	9 - 59
d_6	2	VAL	VAL	ARG	ARG	F	F	130 - 260	61 - 191
d_6	3	MN	MN	MN	MN	F	SA	303
d_6	4	FMT	FMT	FMT	FMT	F	TA	304

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Imidazoleglycerol-phosphate dehydratase / Mass: 22571.293 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Medicago truncatula (barrel medic) / Production host: Escherichia coli (E. coli) References: UniProt: I3SDM5, imidazoleglycerol-phosphate dehydratase

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Non-polymers , 5 types, 579 molecules

#2: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mn
#3: Chemical	ChemComp-FMT / FORMIC ACID / Formic acid Mass: 46.025 Da / Num. of mol.: 13 / Source method: isolated from a natural source / Formula: CH₂O₂
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 535 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.73 Å³/Da / Density % sol: 54.88 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 4.6 / Details: 2.0 M sodium formate, 0.1 M sodium acetate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.9763 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Oct 20, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 1.69→80 Å / Num. obs: 145061 / % possible obs: 99.9 % / Redundancy: 9.1 % / B_iso Wilson estimate: 33.83 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.053 / R_rim(I) all: 0.056 / Net I/σ(I): 21.62
Reflection shell	Resolution: 1.69→1.79 Å / R_merge(I) obs: 2.031 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 23408 / CC_1/2: 0.573 / R_rim(I) all: 2.15 / % possible all: 99.2

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Processing

Software

Name	Version	Classification
XDS		data reduction
PHASER	1.20.1_4487	phasing
PHENIX	1.20.1_4487	refinement
Coot	0.9.8.8	model building
XDS		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.69→60.29 Å / SU ML: 0.2554 / Cross valid method: FREE R-VALUE / Phase error: 26.8671
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2002	1000	0.69 %
R_work	0.1717	143948	-
obs	0.1718	144948	99.8 %

Solvent computation

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

Displacement parameters

B_iso mean: 41.91 Å²

Refinement step

Cycle: LAST / Resolution: 1.69→60.29 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8572	0	167	535	9274

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0057	8902
X-RAY DIFFRACTION	f_angle_d	0.7893	12002
X-RAY DIFFRACTION	f_chiral_restr	0.0558	1353
X-RAY DIFFRACTION	f_plane_restr	0.0052	1568
X-RAY DIFFRACTION	f_dihedral_angle_d	13.2251	3194

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	A	X-RAY DIFFRACTION	Torsion NCS	0.573954520667
ens_1	d_3	A	A	X-RAY DIFFRACTION	Torsion NCS	0.814946943214
ens_1	d_4	A	A	X-RAY DIFFRACTION	Torsion NCS	0.39819645963
ens_1	d_5	A	A	X-RAY DIFFRACTION	Torsion NCS	0.94218710269
ens_1	d_6	A	A	X-RAY DIFFRACTION	Torsion NCS	0.695550537172

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 (%)
1.69-1.78	0.3911	141	0.324	20320	X-RAY DIFFRACTION	98.94
1.78-1.89	0.346	143	0.2836	20537	X-RAY DIFFRACTION	99.93
1.89-2.04	0.2496	143	0.1903	20539	X-RAY DIFFRACTION	99.91
2.04-2.24	0.172	143	0.1658	20609	X-RAY DIFFRACTION	99.95
2.24-2.57	0.1933	143	0.1641	20596	X-RAY DIFFRACTION	99.97
2.57-3.23	0.1874	143	0.1747	20600	X-RAY DIFFRACTION	99.99
3.23-60.29	0.1877	144	0.1562	20747	X-RAY DIFFRACTION	99.91

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	7.70200343512	4.61248638609	-1.90733621489	3.60064961145	-1.24647676905	1.02833149663	0.363229834054	-0.647459175785	0.576733986826	0.388081445712	-0.274238714583	0.27931915215	-0.32436984825	0.0641178885244	-0.0874256061441	0.472870069377	0.0153917039736	-0.0419317513553	0.446871149829	-0.119500083704	0.308772994463	11.7250156805	27.1354904813	140.752441458
2	2.24818939789	0.558855553388	0.341460200465	1.29421554517	0.349063524966	0.95542182429	-0.0597502571354	-0.264653893255	0.15314197073	0.148066599088	0.0100414783198	0.0103902374231	-0.149897945183	-0.0132925502952	0.0435449245182	0.392005263487	-0.0226384420312	-0.0531510958021	0.367733898907	-0.0541867033115	0.259321890622	13.7406131356	19.0831402277	136.983643436
3	3.930852975	1.58994917009	0.0302174008249	2.16937698989	-1.60196296791	2.8242418358	0.0173647040718	-0.102757614741	0.595459611749	-0.0686223037282	-0.138343930574	-0.0862631502385	-0.637375093896	0.225475127112	0.0923282152228	0.369542906229	-0.0853067341488	-0.0708043354145	0.345975018191	-0.0289346480303	0.3011309233	25.0499917487	26.3607367078	123.415046961
4	1.3043053211	0.370108141225	-0.0567128904986	2.01079082464	-0.122889601072	1.259261608	-0.0260129904431	-0.0883854042504	0.0663787333017	0.0016509369255	-0.0186481430131	-0.100078892796	-0.130482105025	0.0879759964176	0.0460853685985	0.317525232481	-0.0200438529298	-0.0439667991232	0.337416950888	-0.0265752005628	0.269741110621	16.3897270844	17.239394157	123.732305231
5	4.41800345138	-5.31853520439	-1.04666423837	9.28170213396	0.423617888022	1.90424744921	0.391789639718	0.494121391075	0.467560362327	-0.878107574723	-0.305698389081	-0.667585163501	-0.424097870848	0.29693008811	-0.163391534343	0.60179261932	-0.10512401199	0.00508392927259	0.601256913125	0.209660573844	0.425342374606	1.69534846186	29.1567837624	42.2759822594
6	1.6800488266	-0.129369925566	-0.305324896101	1.39533282229	-0.0627778690053	1.6006971657	-0.0241610207218	0.356993342993	0.196988263264	-0.216332100305	0.051742567936	0.0219223931096	-0.19029611424	-0.0592460866114	-0.0172354274412	0.490802757564	0.0116112923436	-0.0230993915647	0.439756789452	0.109999214172	0.313624170101	-3.98164381828	23.1747131461	46.0042213978
7	2.3464997442	-2.0527185041	-0.0872938443533	2.26246763665	1.45065342725	4.11992345503	0.193570950249	0.173969669201	0.635427693063	0.103880726828	0.0530526531575	-0.012759922799	-0.675703691143	0.117232345005	-0.288499245336	0.394293488293	0.0313969277273	-0.0335842217951	0.305632905004	0.0832124596972	0.384127857524	-11.0447813226	34.6833849488	59.60064825
8	1.84013558287	0.733114194884	-0.197678292079	2.15291515154	-0.176970661106	1.22862077903	0.0645411014026	0.125249038954	0.151230495665	0.0045400418299	-0.082194713312	-0.00188033380628	-0.141744444875	0.114603308216	0.020179250079	0.36290351323	0.028407408646	-0.0211254276506	0.345127382033	0.0533170024023	0.291374573139	-4.44918359114	20.0007316205	60.3893680436
9	1.86756821401	1.2126857481	0.109412220233	4.01669212738	0.824301254252	2.80003694934	-0.0984004713927	0.143559026467	0.427547342798	-0.59173414229	0.121540526336	0.60783320956	-0.515842642776	-0.227030514379	-0.036294718927	0.38356337765	0.0809681108491	-0.0513859888669	0.359058240229	0.0815184088848	0.374052957045	-13.4295477809	27.7295838884	56.539179921
10	4.23487885312	-1.37802594962	4.46087860107	2.10594525153	-2.29660666059	6.93622750766	-0.154444365911	0.414849415197	0.432590773863	-0.0991472015297	-0.13983768194	-0.554975748672	-0.575169779665	0.644417603071	0.415643224095	0.507103855498	-0.234083934458	0.0888847243586	0.478821637578	-0.0380501115287	0.597800632976	39.0974164872	41.9063110236	96.721670285
11	1.8520731908	0.080254385696	0.557419349234	0.905107724107	0.0279063322509	1.7798674885	-0.00183838844646	0.0368780764386	0.253979439668	0.0141643278503	-0.0278817611739	-0.197329109218	-0.409960084009	0.276470317022	0.0609768092344	0.445432773773	-0.167588994568	-0.0159011122547	0.331552654148	-0.0150557996014	0.458756417746	31.2849525818	39.8358119284	100.806151844
12	2.73393543905	-1.2825521853	1.90120068494	4.23491195836	0.171504385716	2.8193216877	-0.242727059308	0.276715041099	-0.152447358876	0.0641993307948	0.148250750171	-0.569179637877	-0.0632839287243	0.688214071221	0.0240763055141	0.343349888369	-0.0987906604154	-0.0557151100871	0.476689272146	-0.00335175609397	0.361509186009	37.5671142785	24.4391597243	110.248164585
13	1.92384961438	-0.384072234937	0.0754674588374	1.37592471053	-0.237210481545	1.18404733637	-0.0660590021431	-0.0419006626701	0.0236171867747	0.0298010408079	0.0434798978765	-0.12716429759	-0.113347515517	0.182919520487	0.0405616389435	0.362287558562	-0.0858356686688	-0.0205166707793	0.32878927128	-0.012005014395	0.34823193577	26.7711928139	27.2960402258	103.53186051
14	3.43708142254	0.757314742399	-3.80709006037	1.63012043564	-0.073952376412	4.74866092425	0.168665227188	-0.34009897168	0.664821767046	0.38514343725	0.0310270997282	-0.174564815921	-0.440938727977	0.254780545091	-0.316243131454	0.606826145012	-0.0587240558456	-0.0889019830501	0.350149915721	-0.152430024817	0.489916437679	5.69835154882	49.1888308637	120.580181723
15	1.56890003394	0.134416528045	-0.172844468853	1.25852566408	0.0777554502962	0.990955542909	-0.0439272720078	-0.111143461375	0.378092928158	0.154186599525	-0.00829983784867	0.0242675402782	-0.305261211847	0.0456115762173	0.0236138736038	0.53043473534	-0.0126330670354	-0.0203126175795	0.260389708045	-0.0785513161093	0.445196554093	0.867023079862	46.5641994735	113.296655641
16	2.96979871854	0.332820371507	-0.594088514103	1.93767947065	-0.931830710454	3.7821790457	0.120094760634	-0.562232549456	0.235421004304	0.314598289681	-0.177875448595	-0.00396436746002	0.300979385231	-0.108371646968	0.114097974978	0.423619121158	0.0804804215983	0.0231621536668	0.349693239284	-0.103162034095	0.392009317463	-11.3003178305	35.3077906082	122.710548527
17	1.76230048299	0.0205484052143	0.565704653786	1.23448231752	0.292101011174	2.52346835926	0.021601664559	-0.0805651587372	0.107373762647	0.0196854967702	0.0275104341769	-0.0857535062229	-0.0113250363187	-0.0437768502112	-0.0539131217879	0.367320537968	0.0207894851107	0.000258860523873	0.240731701737	-0.0261771045928	0.340186021222	-1.84143630854	32.5080223684	109.914319885
18	2.06907664136	0.536022806025	-2.00248111765	1.61790834004	-0.870105330569	6.83077154587	0.210857474878	-0.21332782736	0.289829164081	0.23646834299	-0.0927735867751	0.364071332407	-1.00381361922	-0.349696218434	-0.141885273634	0.421664740896	0.0626877707452	0.0212161517335	0.318486109297	-0.0775250962478	0.438448924422	-11.656475886	38.2034156089	116.325195106
19	4.66082972355	-0.511431258187	4.55251403918	0.610866606129	-0.550038298966	6.99898654272	-0.245248179234	-0.326445381678	0.518407475249	0.101830752035	0.0524597962235	0.389730189155	-0.964915507853	-0.329189414622	0.402798204605	0.700303510063	0.16602014483	0.00156754476318	0.329386624511	0.0131753873042	0.667712694924	-17.4225112264	54.6285940381	86.2303583381
20	1.36443396915	0.328087724018	0.435823732516	1.24055759387	0.0336993811981	1.47021319255	-0.0659023075905	0.0082516453766	0.346947558995	-0.0906793698763	0.0270505495927	0.0796873544247	-0.461063662123	-0.0697959510662	0.0719075553456	0.572172440494	0.0732334743293	-0.00576403675819	0.26628819529	0.0555455440551	0.477704750941	-11.1159595332	49.2927266312	82.2535066027
21	5.53253729967	0.328547292295	1.62128421803	2.82536214716	-0.952648408705	3.14438112291	-0.244639458858	-0.435793752105	0.135264040433	-0.0955649083468	0.135047757559	0.620531888543	-0.341697227725	-0.487870306278	0.0736422498744	0.397871969652	0.0872014613444	-0.0712512720074	0.329157857484	0.0205053082204	0.421878905207	-23.415711151	38.3222544063	72.6762139209
22	6.16775983722	0.594380586864	-3.70853174332	1.19606281997	-0.313713436306	5.22581463441	-0.163632154165	0.150586382237	0.102192307131	0.0394038049352	0.152999842468	0.140828195853	-0.1543319504	-0.373177870778	0.0165933845968	0.369573929234	0.0539378418642	-0.0360097747808	0.263633762098	0.0545417315702	0.356647120548	-16.4031137308	32.7072678854	79.1203766204
23	3.34051382005	-1.16285906513	-0.124532664065	1.08216258483	-0.0838268984154	1.57653195223	-0.0910390849457	-0.0795006130394	0.0262980892825	0.0939495473995	0.0548273099208	0.0204560975048	-0.273066930662	-0.0222070906218	0.0407437721703	0.388759101006	0.025366421839	-0.00375329683353	0.239241273441	0.043608303703	0.328930937188	-8.6644688109	35.669377048	84.3931371492
24	7.21710757083	0.492143864858	2.01838408821	0.919405786881	0.942456060782	1.29048521234	-0.177186401728	0.523095946914	0.911172368828	-0.40078147415	-0.0879052461082	0.059176838647	-0.282625456834	-0.0540297130907	0.296271909503	0.470861865125	0.0689065782963	-0.0398060186168	0.312117506078	0.0939902542029	0.375504070397	-16.5124778185	39.4222859615	71.7503559622
25	5.15541952254	-3.12108897161	-6.26565775363	1.91302193054	3.72641484082	7.79734151633	0.438349012632	0.559690776397	0.276596993265	-0.447603463856	-0.181241607837	0.0034553448037	-0.715933503299	-0.493021902898	-0.391072231312	0.579361056568	-0.0473695766689	0.044029370029	0.407251378519	0.104335009885	0.49635592978	16.304640401	46.9169105805	62.2827971284
26	1.8737105378	0.136336691012	-0.297204699711	0.899700733345	-0.03638848857	1.69567152027	0.0153545640497	0.119498720063	0.262928629199	-0.0424622746502	-0.0022802585049	-0.0419134918065	-0.441963235701	0.103547950888	-0.0506007037071	0.491233014119	-0.0950574840189	0.0409307848478	0.297752903974	0.0872204738934	0.425178340559	19.1413422387	42.5332788995	69.8300706596
27	3.70940346093	0.16525900963	-2.40207442054	3.40630092796	3.03680822258	4.76873292318	0.121972768414	0.614106241686	0.00930996893065	-0.47598550522	-0.187653056106	-0.0246805136177	0.237880511241	-0.697206766675	0.0935792589534	0.282318159735	-0.051905117367	0.0645698649976	0.410508919438	0.0435545257158	0.363071391216	25.1882842842	27.2164230631	60.4065338836
28	1.09864434468	0.0528248149783	0.360658469598	0.817629055128	-0.214431222823	2.130800079	0.0396317048118	0.0654809786786	0.115400730631	-0.0528269631894	0.0250123646688	0.028822971852	0.00173163269218	0.0431875324311	-0.0567641797056	0.361547284858	-0.0512764297851	0.0379461570225	0.291336546612	0.0447936100091	0.361124273759	15.6086671383	28.6512153767	73.1621943118
29	1.56362205401	0.58350910504	-2.03416057414	1.07494253652	-0.601801378112	6.4957166643	-0.102537114138	0.0897763351581	-0.0149219069292	-0.149049480385	-0.0177557697109	-0.194583058382	-0.142101472065	0.372145522784	0.0812521356524	0.357231765016	-0.0778815504559	0.0444351443333	0.331232691304	0.0568603594634	0.366362537604	27.0912457296	29.3890811122	66.839922917

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 77 through 97 )	A	A	77 - 97	1 - 21
2	2	chain 'A' and (resid 98 through 159 )	A	A	98 - 159	22 - 83
3	3	chain 'A' and (resid 160 through 175 )	A	A	160 - 175	84 - 99
4	4	chain 'A' and (resid 176 through 261 )	A	A	176 - 261	100 - 185
5	5	chain 'B' and (resid 78 through 97 )	B	B	78 - 97	1 - 20
6	6	chain 'B' and (resid 98 through 159 )	B	B	98 - 159	21 - 82
7	7	chain 'B' and (resid 160 through 175 )	B	B	160 - 175	83 - 98
8	8	chain 'B' and (resid 176 through 235 )	B	B	176 - 235	99 - 158
9	9	chain 'B' and (resid 236 through 260 )	B	B	236 - 260	159 - 183
10	10	chain 'C' and (resid 78 through 97 )	C	C	78 - 97	1 - 20
11	11	chain 'C' and (resid 98 through 159 )	C	C	98 - 159	21 - 82
12	12	chain 'C' and (resid 160 through 175 )	C	C	160 - 175	83 - 98
13	13	chain 'C' and (resid 176 through 260 )	C	C	176 - 260	99 - 183
14	14	chain 'D' and (resid 78 through 97 )	D	D	78 - 97	1 - 20
15	15	chain 'D' and (resid 98 through 159 )	D	D	98 - 159	21 - 82
16	16	chain 'D' and (resid 160 through 175 )	D	D	160 - 175	83 - 98
17	17	chain 'D' and (resid 176 through 235 )	D	D	176 - 235	99 - 158
18	18	chain 'D' and (resid 236 through 261 )	D	D	236 - 261	159 - 184
19	19	chain 'E' and (resid 78 through 97 )	E	E	78 - 97	1 - 20
20	20	chain 'E' and (resid 98 through 159 )	E	E	98 - 159	21 - 82
21	21	chain 'E' and (resid 160 through 175 )	E	E	160 - 175	83 - 98
22	22	chain 'E' and (resid 176 through 195 )	E	E	176 - 195	99 - 118
23	23	chain 'E' and (resid 196 through 235 )	E	E	196 - 235	119 - 158
24	24	chain 'E' and (resid 236 through 261 )	E	E	236 - 261	159 - 184
25	25	chain 'F' and (resid 77 through 97 )	F	F	77 - 97	1 - 21
26	26	chain 'F' and (resid 98 through 159 )	F	F	98 - 159	22 - 83
27	27	chain 'F' and (resid 160 through 175 )	F	F	160 - 175	84 - 99
28	28	chain 'F' and (resid 176 through 235 )	F	F	176 - 235	100 - 159
29	29	chain 'F' and (resid 236 through 261 )	F	F	236 - 261	160 - 185

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