PDB-7bgn: Crystal structure of MtHISN2-AMP complex, a bifunctional enzyme f...

ID or keywords:

Entry

Database: PDB / ID: 7bgn

Title

Crystal structure of MtHISN2-AMP complex, a bifunctional enzyme from the histidine biosynthetic pathway

Components

Phosphoribosyl-AMP cyclohydrolase

Keywords

HYDROLASE / Histidine / Pyrophosphohydrolase / Cyclohydrolase / Bifunctional / PRA-CH / PRA-PH / AMP

Function / homology

Function and homology information

phosphoribosyl-AMP cyclohydrolase activity / phosphoribosyl-ATP diphosphatase activity / L-histidine biosynthetic process / ATP binding / metal ion binding
Similarity search - Function

Biological species

Medicago truncatula (barrel medic)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.7 Å

Authors

Witek, W. / Ruszkowski, M.

Funding support

Poland, 1items

Citation

Journal: Sci Rep / Year: 2021
Title: Structural and mechanistic insights into the bifunctional HISN2 enzyme catalyzing the second and third steps of histidine biosynthesis in plants.
Authors: Witek, W. / Sliwiak, J. / Ruszkowski, M.

History

Deposition	Jan 8, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 19, 2021	Provider: repository / Type: Initial release
Revision 1.1	May 15, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7bgn.cif.gz	609.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	7bgn_validation.pdf.gz	3.8 MB	Display	wwPDB validaton report
Full document	7bgn_full_validation.pdf.gz	3.8 MB	Display
Data in XML	7bgn_validation.xml.gz	44.8 KB	Display
Data in CIF	7bgn_validation.cif.gz	59.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bg/7bgn ftp://data.pdbj.org/pub/pdb/validation_reports/bg/7bgn	HTTPS FTP

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Related structure data

Related structure data	7bgmC C: citing same article (ref.)
Similar structure data	7bgn-2 7bgn-3 4fou-2 4xyg-d 7cp7-d 5xk8-2 3k90-2 2ij9-d 4f4i-d 1jjt-3 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Experimental dataset #1	Data reference: 10.18150/ELDWZ6 / Data set type: diffraction image data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #24 - Dec 2001 Glycogen Phosphorylase similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1)

Deposited unit

A: Phosphoribosyl-AMP cyclohydrolase

B: Phosphoribosyl-AMP cyclohydrolase

C: Phosphoribosyl-AMP cyclohydrolase

D: Phosphoribosyl-AMP cyclohydrolase

E: Phosphoribosyl-AMP cyclohydrolase

F: Phosphoribosyl-AMP cyclohydrolase

hetero molecules

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

1

A: Phosphoribosyl-AMP cyclohydrolase

B: Phosphoribosyl-AMP cyclohydrolase

hetero molecules

defined by software
Evidence: gel filtration
54.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Phosphoribosyl-AMP cyclohydrolase

D: Phosphoribosyl-AMP cyclohydrolase

hetero molecules

defined by software
55.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Phosphoribosyl-AMP cyclohydrolase

F: Phosphoribosyl-AMP cyclohydrolase

hetero molecules

defined by software
55.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	200.892, 67.970, 134.237
Angle α, β, γ (deg.)	90.000, 128.927, 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

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ALA	ALA	ASP	ASP	(chain 'A' and (resid 48 through 156 or resid 166...	A	A	48 - 156	3 - 111
1	2	ASN	ASN	VAL	VAL	(chain 'A' and (resid 48 through 156 or resid 166...	A	A	166 - 187	121 - 142
1	3	SER	SER	PHE	PHE	(chain 'A' and (resid 48 through 156 or resid 166...	A	A	195 - 264	150 - 219
1	4	HOH	HOH	HOH	HOH	(chain 'A' and (resid 48 through 156 or resid 166...	A	MA	401
2	5	ALA	ALA	ASP	ASP	(chain 'B' and (resid 48 through 156 or resid 166...	B	B	48 - 156	3 - 111
2	6	ASN	ASN	VAL	VAL	(chain 'B' and (resid 48 through 156 or resid 166...	B	B	166 - 187	121 - 142
2	7	SER	SER	PHE	PHE	(chain 'B' and (resid 48 through 156 or resid 166...	B	B	195 - 264	150 - 219
2	8	HOH	HOH	HOH	HOH	(chain 'B' and (resid 48 through 156 or resid 166...	B	NA	401
3	9	ALA	ALA	ASP	ASP	(chain 'C' and (resid 48 through 156 or resid 166 through 264 or resid 301 through 401))	C	C	48 - 156	3 - 111
3	10	ASN	ASN	VAL	VAL	(chain 'C' and (resid 48 through 156 or resid 166 through 264 or resid 301 through 401))	C	C	166 - 187	121 - 142
3	11	SER	SER	PHE	PHE	(chain 'C' and (resid 48 through 156 or resid 166 through 264 or resid 301 through 401))	C	C	195 - 264	150 - 219
3	12	HOH	HOH	HOH	HOH	(chain 'C' and (resid 48 through 156 or resid 166 through 264 or resid 301 through 401))	C	OA	401
4	13	ALA	ALA	ASP	ASP	(chain 'D' and (resid 48 through 156 or resid 166 through 264 or resid 301 through 401))	D	D	48 - 156	3 - 111
4	14	ASN	ASN	VAL	VAL	(chain 'D' and (resid 48 through 156 or resid 166 through 264 or resid 301 through 401))	D	D	166 - 187	121 - 142
4	15	SER	SER	PHE	PHE	(chain 'D' and (resid 48 through 156 or resid 166 through 264 or resid 301 through 401))	D	D	195 - 264	150 - 219
4	16	HOH	HOH	HOH	HOH	(chain 'D' and (resid 48 through 156 or resid 166 through 264 or resid 301 through 401))	D	PA	401
5	17	ALA	ALA	ASP	ASP	(chain 'E' and (resid 48 through 264 or resid 301 through 401))	E	E	48 - 156	3 - 111
5	18	ASN	ASN	VAL	VAL	(chain 'E' and (resid 48 through 264 or resid 301 through 401))	E	E	166 - 187	121 - 142
5	19	SER	SER	PHE	PHE	(chain 'E' and (resid 48 through 264 or resid 301 through 401))	E	E	195 - 264	150 - 219
5	20	HOH	HOH	HOH	HOH	(chain 'E' and (resid 48 through 264 or resid 301 through 401))	E	QA	401
6	21	ALA	ALA	ASP	ASP	(chain 'F' and (resid 48 through 156 or resid 166...	F	F	48 - 156	3 - 111
6	22	ASN	ASN	VAL	VAL	(chain 'F' and (resid 48 through 156 or resid 166...	F	F	166 - 187	121 - 142
6	23	SER	SER	PHE	PHE	(chain 'F' and (resid 48 through 156 or resid 166...	F	F	195 - 264	150 - 219
6	24	HOH	HOH	HOH	HOH	(chain 'F' and (resid 48 through 156 or resid 166...	F	RA	401

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Phosphoribosyl-AMP cyclohydrolase Mass: 26692.064 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Details: Without a signal peptide (residues 1-47) / Source: (gene. exp.) Medicago truncatula (barrel medic) / Gene: 25498966, MTR_7g084480, MtrunA17_Chr7g0252441 / Plasmid: pMCSG68 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) References: UniProt: A0A072U2X9, phosphoribosyl-AMP cyclohydrolase, phosphoribosyl-ATP diphosphatase

#1: Protein

Phosphoribosyl-AMP cyclohydrolase

Mass: 26692.064 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Details: Without a signal peptide (residues 1-47) / Source: (gene. exp.)

Medicago truncatula (barrel medic) / Gene: 25498966, MTR_7g084480, MtrunA17_Chr7g0252441 / Plasmid: pMCSG68
Production host:

Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: A0A072U2X9, phosphoribosyl-AMP cyclohydrolase, phosphoribosyl-ATP diphosphatase

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Non-polymers , 5 types, 94 molecules

#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-AMP / ADENOSINE MONOPHOSPHATE Mass: 347.221 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₇P / Feature type: SUBJECT OF INVESTIGATION / Comment: AMP*YM
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 62 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.23 Å³/Da / Density % sol: 44.74 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 0.2 M potassium iodide, 20% Polyethylene glycol 3350, 10 mM MgCl2, 0.1 mM ZnCl2, and 20 mM AMP (added in 100 mM Hepes pH 7.5), 7.5% glycerol

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 22-ID / Wavelength: 1 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 13, 2018

Radiation

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

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2.7→48.45 Å / Num. obs: 33411 / % possible obs: 94.1 % / Redundancy: 3.9 % / B_iso Wilson estimate: 57.24 Å² / CC_1/2: 0.997 / R_merge(I) obs: 0.091 / Net I/σ(I): 11.1

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	% possible all
7.83-48.45	3.5	0.03	28.7	5848	0.999	99.2
2.7-2.85	4.1	0.73	2	6725	0.675	55.8

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
XDS		data reduction
Coot		model building
PHENIX	Autobuild	model building
AutoSol		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.7→39.07 Å / SU ML: 0.3726 / Cross valid method: FREE R-VALUE / Phase error: 28.2922
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2458	1010	3.02 %
R_work	0.1813	32395	-
obs	0.1832	33405	81.99 %

Solvent computation

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

Displacement parameters

B_iso mean: 61.85 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→39.07 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9658	0	284	62	10004

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0059	10073
X-RAY DIFFRACTION	f_angle_d	0.7709	13663
X-RAY DIFFRACTION	f_chiral_restr	0.0488	1612
X-RAY DIFFRACTION	f_plane_restr	0.0045	1699
X-RAY DIFFRACTION	f_dihedral_angle_d	17.7035	3814

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 (%)
2.7-2.8	0.3826	19	0.3395	713	X-RAY DIFFRACTION	12.69
2.8-2.98	0.3792	117	0.2931	3591	X-RAY DIFFRACTION	64.43
2.98-3.21	0.3535	171	0.2617	5437	X-RAY DIFFRACTION	96.81
3.21-3.53	0.2716	174	0.2067	5619	X-RAY DIFFRACTION	99.9
3.53-4.04	0.2328	171	0.1755	5622	X-RAY DIFFRACTION	99.81
4.04-5.09	0.2109	178	0.1371	5644	X-RAY DIFFRACTION	99.81
5.09-39.07	0.2073	180	0.1651	5769	X-RAY DIFFRACTION	99.43

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	2.84116491084	-1.52127339173	-0.218068785602	3.25059885363	0.458665067857	5.12065210944	-0.06591119325	1.50634433332	-0.573533815261	-0.736470396439	0.259379144917	-0.935285198211	-0.0124409641978	0.822403310449	-0.133961069992	0.539070170116	-0.0927470735333	0.201298078269	0.820901783854	-0.217512492205	0.687051164285	-13.2331853245	32.4980381376	2.75777773164
2	8.43929618509	1.53622179995	0.611214765003	4.39899771445	1.99861967604	7.69636095539	-0.5770897889	0.690243556461	-0.484269176945	-0.409974988341	0.531144813554	-0.750045406682	-0.0577342136863	0.954698399291	-0.00362240973023	0.392598191374	0.00529742499619	0.0910020816162	0.467339345535	-0.0261103566247	0.632685021795	-12.3250680865	34.0796610391	8.61125084723
3	7.69929862311	3.38457611366	0.580685275726	2.15942978634	-0.970286478097	2.62713038535	0.0380993352124	-0.239545943174	0.714499089329	-0.33487270631	0.0631173319435	0.0347871359235	-0.327683638843	0.163602902275	-0.0458342077412	0.576039498867	-0.0649185083803	0.142163200663	0.357049338273	-0.0306629177157	0.53349630274	-23.084051512	46.6252977436	16.1287475622
4	7.96122324928	-0.182860817642	-4.57860499318	6.96092572409	0.462188117108	7.20732365513	0.152457318627	-0.36639569753	1.42443735644	0.715540640592	-0.21547753423	-0.20026220773	-1.06924202744	-0.125730066477	0.0105698259118	0.476956399616	0.0750892025732	-0.113763735792	0.301973226172	-0.0915199360315	0.527811484055	-37.9393157496	42.8938998197	30.8271327094
5	4.88908432008	-1.07612523665	1.14182646522	3.28620079638	1.07912636922	2.44070169077	0.0218912349626	-0.375242212715	-0.196302686199	0.288341074908	-0.203816153781	0.128770329075	0.191766170584	-0.155753810618	0.181753910205	0.408682006634	-0.010308965692	0.0620027973558	0.225955844733	0.0628369161658	0.321293161577	-41.2914599058	28.3478603194	26.7510799562
6	3.22475317672	0.850846531883	0.39436506632	4.5447597466	-2.26450994384	3.43275450207	-0.335637022693	1.1021210302	0.40767104008	-0.549459457185	0.255064048954	-0.0528396536747	-0.475160657232	0.353083002453	0.12554641767	0.589032993835	-0.128612911594	-0.0359121783564	0.606361092897	0.100610147384	0.341790496654	-28.6599813449	46.6556152488	-0.0270039097896
7	6.61428647584	-0.431921391485	-0.52821446171	4.58109002033	1.08368193744	7.8658130772	0.538206212486	0.425792090865	-0.211941471555	-0.607921907442	0.350823316005	-0.580158277173	0.927622583127	0.371692332103	-0.827649629404	0.640734075694	-0.0698317287103	0.0620491521148	0.550624372513	-0.21568829708	0.485387066566	-27.0406476359	26.3751418797	0.850417530293
8	7.90058100203	0.888844919936	-1.47470980504	2.02367965117	0.252154874342	8.16126722931	0.148184817187	0.658080037126	-1.00659914025	-0.568208684296	0.31095164037	-0.243235753307	1.06396238078	0.173120657711	-0.365795661156	0.520282364031	-0.00120626848835	-0.00634340806464	0.272159023896	-0.0571449871145	0.492858956075	-37.0818265204	14.3479803753	15.4623213201
9	3.94532046371	0.376041924354	0.995800453549	5.38661108955	0.584636737319	3.78440816207	0.106446847094	-0.310694787145	-0.407180803984	0.412617382879	0.0902382116799	0.0181564393432	0.39402105261	-0.192145237525	-0.190655045651	0.236651015198	0.0298131312146	0.0344702424437	0.219108214198	0.0554086469916	0.284561980992	-39.6550171718	24.8296177805	26.0954030939
10	3.48697685167	-0.344360094072	-0.502049164567	0.732031487132	1.38533235264	6.48491631205	-0.0786697435628	-0.439875487794	-0.27456755561	0.239434967164	0.097511507604	0.155448789046	0.0489538526168	-0.643063784935	-0.016999990694	0.530291399911	-0.0193979854929	0.0147043857504	0.372795445226	0.186428931955	0.578417437016	-31.9519193375	0.822748607395	43.1490328888
11	3.22928127904	1.72241673723	1.04240970762	1.02169467563	1.30531958121	4.89573015134	-0.0332548743687	0.0431270277011	0.0586291769663	-0.0467830886098	0.0750647378884	0.0511753210961	0.0828535086594	-0.0578753973538	0.0256643210144	0.363859162877	0.0726403195668	0.0306226249263	0.243189521319	0.0696726755279	0.510751790867	-25.8577068724	3.03244011664	38.9528441748
12	0.187792806409	-0.475018059951	-0.394565394104	2.47245721546	3.94763854984	7.38312441669	-0.179173163053	0.339436757163	1.02554407317	-0.593169712156	0.0749661281537	-0.441822964164	-0.986823464635	0.296909146681	0.090677390455	0.78059931385	-0.0551934107764	-0.0772996432259	0.465938730545	0.254605062172	0.686780206391	-16.3887809428	16.0169248972	33.3611398828
13	2.7038109529	-1.00005070319	-0.426177822418	6.41958974875	-0.593725027232	5.52442825629	-0.0458335607495	0.52150280207	0.236136893331	-0.763331130801	0.153287850253	-0.719171326884	-0.164290023272	0.592173578263	-0.0648800172993	0.373381658968	-0.222175990106	0.0392405559315	0.486485075773	-0.0396506488185	0.541977407587	-0.527530289228	-0.336359165567	18.3284616601
14	0.672596977888	-1.02475641809	-0.24414581583	4.05290967468	-2.8047901182	4.17269432554	-0.170586711618	-0.038896819818	0.518805293774	-0.0921169009611	-0.0531365833125	-0.455820605071	-0.48387417171	0.521778499629	0.309380004362	0.453837894527	-0.153983874988	0.0163927031311	0.495707421638	-0.0783799768975	0.497987780572	-0.669349866547	-2.63952814895	23.1689168961
15	8.58321664292	1.17778481833	-5.1532109427	2.94866058304	3.59448225152	9.65503239971	-0.30536497713	0.568037556317	0.134767480108	-0.253196922676	0.121024455969	0.695847349323	-0.201597792887	-0.386253195205	0.15811094279	0.305252876216	-0.0202886678321	-0.107332191355	0.32289868832	0.0675023248311	0.429037513511	-17.3778042088	-7.09672515235	23.5883501248
16	8.74975670911	-1.900259617	1.74341614876	5.04381471508	2.33362705982	6.83122158373	-0.723734419166	0.351012175803	1.45058989448	0.995739515298	0.359513022605	-0.447765410577	-1.41880463403	0.50782002046	0.255605833014	0.786869562433	-0.0654090562899	-0.167507671578	0.506118861453	0.179166092184	0.79903056828	-20.8916438243	24.5748401364	46.3901252408
17	3.19563145304	-2.60581329478	-3.1047964637	2.49899503831	2.21116366243	9.172819177	-0.0992410436283	-0.70213570186	0.493961171463	0.0547718490945	0.354254390524	-0.619606488024	-0.639644339806	0.335533847274	-0.06315453144	0.474069578533	0.00285200637746	-0.0735935014488	0.371730325584	-0.000157117103126	0.485334266027	-14.3929945583	12.2967742299	46.2397452369
18	6.30757285283	-2.4785870515	1.86437296224	5.49261234898	1.63811880695	5.06677278356	-0.103062461185	-0.394865857343	0.189133210038	0.748532541435	0.309992178584	0.144295283576	-0.224113897784	-1.13851081874	-0.303975480287	0.790337639967	0.0841490896683	-0.180380978921	0.472022050372	0.125789041796	0.603152328933	-13.3260075074	13.9532711828	55.1587518433
19	6.77584661855	-0.716705306278	1.14228906507	4.46424064823	1.01065652685	4.41646850577	0.128873244924	0.133805224394	0.154364788326	-0.491741159192	-0.0445746251072	-0.469396483958	-0.288251724127	0.653980250897	-0.0474950397107	0.436120835077	-0.0816275905765	-0.00235405917774	0.326884075014	0.0802464295495	0.406752155017	-11.9848290423	11.8224735084	44.4559886032
20	5.31604057687	0.483762191318	-0.335822957391	1.45115247178	2.49396951978	4.55898011999	0.29317918977	-0.0853133043454	-0.74308568006	1.78266874202	0.275984801351	-0.388096715474	0.390459613377	0.581937292808	-0.343071742942	0.68832854737	0.0878751403384	0.0703768162167	0.485310552837	0.165865320134	0.68954525417	-8.40540795351	-0.390892906691	51.6752379681
21	7.31854827406	2.11535302635	-3.02202788294	1.64536920532	-2.1185758958	5.69312607556	-0.345211807339	-0.762641210826	-1.34643501842	-0.19352903768	0.331556091606	-0.39907075234	0.590961874398	-0.445700432791	-0.0163148597551	0.614319838143	0.0511654816306	0.0340631571766	0.454497873394	0.241261630851	0.644781848684	-19.4552104901	-7.71737342575	46.3874788425
22	9.59589376904	0.543063807158	4.22327888094	4.35094254256	-4.76987812056	7.67319404749	-0.370415539972	-1.26409541705	-0.762007589124	-0.0258090657152	0.808172698839	0.359710801425	0.385940568829	-0.716348545622	-0.410186148047	0.466586325979	0.0306564088025	0.0497527510759	0.398947522118	0.0911319553387	0.615278998657	-9.29933976367	-14.9221177891	36.8677962825
23	2.77720194638	-0.489472911117	-2.51849382906	8.23175346232	-1.71554721389	2.87365327808	-0.474023359369	-0.0895378088558	-1.099826775	-1.05638062022	-0.221411710489	-0.0315333899252	1.62081247489	0.52454494965	0.747886295362	0.619643350648	0.152226039135	0.118460542953	0.667574639362	0.0288537404404	0.729565904084	-4.25319407205	-24.6248068863	30.3597677805
24	5.02614911944	-0.900400702074	1.32856625045	2.24715849144	0.221947666825	4.82592369069	-0.0941576955958	0.174705358945	-0.810739385532	-0.397921970918	0.320987626494	-0.243272249585	0.305740194468	0.0631865961864	-0.24532329068	0.42434821893	-0.111224219202	0.0115897968758	0.319649679354	-0.0226341280658	0.589213609821	-6.26133319878	-13.0636982977	18.5869883911
25	4.15204512932	-2.64348785528	-1.87649062577	9.66290769153	3.06792539421	3.90384662884	-0.235466450922	-0.34221296526	0.094487437494	-0.320739933444	0.24011887982	-0.992223088409	0.0166576492952	0.784140966462	-0.0249776871944	0.344541717194	-0.105651889453	-0.0431348511177	0.482564865963	-0.00175393595384	0.529490878187	-0.403394136739	-0.572727517342	33.2268095442
26	2.86359606885	-2.78872509518	0.466972839764	7.64572977527	0.806700184302	2.08324469552	0.247687677166	0.673185627311	-0.379903165058	-0.225381634705	-0.296775616546	0.0500450850871	0.413997362656	0.0480758327297	-0.000609511701501	0.384402697461	-0.153193831169	0.0297594920008	0.563870151851	-0.245262303634	0.471865892889	29.7484515104	-1.41223049315	14.5831615024
27	4.22030781627	-1.35158921042	4.28504728492	3.57319518422	0.375116892437	5.52312223376	0.167564746942	0.676733741043	-0.71025504706	-0.145327086381	-0.474461752897	1.03174647616	0.309643162421	-0.351828341848	0.271227740171	0.332880792357	-0.087676047849	0.0180972097815	0.562503970391	-0.195590217251	0.513357453884	24.0554266729	1.44781819317	14.8921682891
28	4.63730012376	-0.790183302106	0.36985246426	5.74494722342	0.699252231813	0.681048752124	-0.106087711337	-0.609143455039	-0.333718180235	0.437380865057	-0.474573070712	1.13162456957	-0.0115788581375	-0.443531664365	0.570471955394	0.402749871325	-0.0535169416406	0.180558386082	0.719152104807	-0.179950398549	0.680331508187	16.1462403905	10.580451134	32.9560745256
29	3.91517163958	-0.337048282304	-1.45132879968	2.98439818862	-0.242492034741	2.38032559369	-0.0990542964404	-0.49284431804	0.719668948773	0.299433015545	-0.123670972023	0.431977492881	-0.557468034916	-0.317042841447	0.109896589524	0.492895928647	0.138297739399	0.0299118569847	0.510693619069	-0.200648208549	0.430203173861	24.950858226	32.8902764166	38.6386361535
30	0.962975437646	1.78611502861	-1.76790360199	9.01819347589	0.248811569833	8.58387013948	0.248105610105	-0.00475126991252	0.00639812614539	-0.278531979427	-0.514084957118	0.320557723144	-1.11988441682	-0.157061580579	0.322353747686	0.329889797721	0.0913890279391	-0.206506139007	0.510978510425	-0.104840583743	0.432522854777	21.7553306503	23.6503769325	21.1039522822
31	6.42164799737	0.606318869103	0.300126010112	2.33407956059	-0.619873473749	3.03545309473	-0.0155707483237	-0.417111154584	-1.04943918567	0.460120699574	-0.150852114255	0.294018376384	0.480905088553	-0.353194122475	0.136255757913	0.470800444311	-0.019450005184	0.144686952199	0.396867421226	-0.0101329147967	0.455453779558	30.1172519304	-3.33914840296	35.9752643102
32	6.75385994348	0.213027409045	1.87565871928	5.8342922812	1.35662064642	1.00202003004	-0.00932219851642	0.720342827911	0.510236944875	-0.130042062474	-0.331845100838	-0.103888969102	0.0546336653829	0.00874980635766	0.328053219794	0.389837428061	-0.0710539605031	0.114129793648	0.524267890895	0.0354361906533	0.331889613162	39.9698905589	7.29336521746	21.8067579956
33	2.92273007879	2.22854375911	0.603648569333	5.37847387571	-0.13031104874	6.83768451547	-0.263217949085	0.612036715223	0.146637756376	-0.923950798227	-0.0933477132423	-0.659647929623	-0.574341052912	0.584176643774	0.403172020544	0.459921698233	0.0419263308349	0.00335339806462	0.428408500418	0.0746150092742	0.472406380904	41.9001348711	29.1642714891	20.0426236057
34	4.11507262424	0.285746907619	-1.01320143823	5.14181761493	-0.911370669849	3.02930586716	-0.00654810453485	0.311092013672	0.453632726584	0.0757372841634	-0.290044492957	0.410124156045	-0.654735660968	-0.478793693937	0.232314613366	0.389349106979	0.0831959128612	-0.0796863700312	0.404607393887	-0.178448923367	0.354959286461	27.8349037778	31.6415370636	29.5082403345

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 48 through 93 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 94 through 137 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 138 through 171 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 172 through 203 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 204 through 264 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 47 through 137 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 138 through 171 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 172 through 203 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 204 through 264 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 47 through 124 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 125 through 147 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 148 through 171 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 172 through 227 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 228 through 248 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 249 through 264 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 47 through 62 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 63 through 93 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 94 through 108 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 109 through 137 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 138 through 147 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 148 through 171 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 172 through 186 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 187 through 203 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 204 through 248 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 249 through 264 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 47 through 93 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 94 through 137 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 138 through 186 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 187 through 248 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 249 through 264 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 47 through 137 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 138 through 171 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 172 through 203 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 204 through 264 )

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