PDB-6day: Xanthomonas albilineans Dihydropteroate synthase with 4-aminobenz...

ID or keywords:

Entry

Database: PDB / ID: 6day

Title

Xanthomonas albilineans Dihydropteroate synthase with 4-aminobenzoic acid at 1.65 A

Components

Dihydropteroate synthase

Keywords

TRANSFERASE / pABA

Function / homology

Function and homology information

dihydropteroate synthase / dihydropteroate synthase activity / folic acid biosynthetic process / tetrahydrofolate biosynthetic process / metal ion binding / cytosol
Similarity search - Function

Biological species

Xanthomonas albilineans GPE PC73 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Oliveira, A.A. / Guido, R.V.C. / Lima, G.M.A. / Bueno, R.V. / Maluf, F.V.

Funding support

Brazil, 1items

Citation

Journal: To Be Published
Title: Xanthomonas albilineans Dihydropteroate synthase with 4-aminobenzoic acid
Authors: Oliveira, A.A. / Guido, R.V.C. / Lima, G.M.A. / Maluf, F.V. / Bueno, R.V.

History

Deposition	May 2, 2018	Deposition site: RCSB / Processing site: RCSB
Supersession	Jun 6, 2018	ID: 5UUR
Revision 1.0	Jun 6, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Oct 4, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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
Revision 1.3	Dec 25, 2024	Group: Advisory / Derived calculations / Structure summary Category: pdbx_entry_details / pdbx_validate_close_contact / struct_conn

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6day.cif.gz	522.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6day_validation.pdf.gz	493.4 KB	Display	wwPDB validaton report
Full document	6day_full_validation.pdf.gz	506 KB	Display
Data in XML	6day_validation.xml.gz	52.3 KB	Display
Data in CIF	6day_validation.cif.gz	71.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/da/6day ftp://data.pdbj.org/pub/pdb/validation_reports/da/6day	HTTPS FTP

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Related structure data

Related structure data	1aj0S S: Starting model for refinement
Similar structure data	4yis-d 4qiy-d 5b0o-1 6q62-d 3uvf-d 6b73-d 5b0o-3 3tx7-d 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

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Dihydropteroate synthase

B: Dihydropteroate synthase

C: Dihydropteroate synthase

D: Dihydropteroate synthase

hetero molecules

129 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

2

B: Dihydropteroate synthase

C: Dihydropteroate synthase

D: Dihydropteroate synthase

hetero molecules

defined by author&software
97.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	82.589, 75.387, 89.106
Angle α, β, γ (deg.)	90.000, 101.102, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	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	SER	SER	ILE	ILE	(chain 'A' and ((resid 5 and (name N or name...	A	A	5 - 25	5 - 25
1	2	VAL	VAL	THR	THR	(chain 'A' and ((resid 5 and (name N or name...	A	A	28 - 29	28 - 29
1	3	THR	THR	GLY	GLY	(chain 'A' and ((resid 5 and (name N or name...	A	A	41 - 49	41 - 49
1	4	LEU	LEU	GLU	GLU	(chain 'A' and ((resid 5 and (name N or name...	A	A	52 - 65	52 - 65
1	5	VAL	VAL	MET	MET	(chain 'A' and ((resid 5 and (name N or name...	A	A	74 - 146	74 - 146
1	6	PRO	PRO	ILE	ILE	(chain 'A' and ((resid 5 and (name N or name...	A	A	157 - 182	157 - 182
1	7	ARG	ARG	PHE	PHE	(chain 'A' and ((resid 5 and (name N or name...	A	A	185 - 193	185 - 193
1	8	GLY	GLY	LEU	LEU	(chain 'A' and ((resid 5 and (name N or name...	A	A	196 - 237	196 - 237
1	9	GLN	GLN	VAL	VAL	(chain 'A' and ((resid 5 and (name N or name...	A	A	240 - 281	240 - 281
2	1	SER	SER	ILE	ILE	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	5 - 25	5 - 25
2	2	VAL	VAL	THR	THR	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	28 - 29	28 - 29
2	3	THR	THR	GLY	GLY	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	41 - 49	41 - 49
2	4	LEU	LEU	GLU	GLU	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	52 - 65	52 - 65
2	5	VAL	VAL	MET	MET	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	74 - 146	74 - 146
2	6	PRO	PRO	ILE	ILE	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	157 - 182	157 - 182
2	7	ARG	ARG	PHE	PHE	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	185 - 193	185 - 193
2	8	GLY	GLY	LEU	LEU	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	196 - 237	196 - 237
2	9	GLN	GLN	VAL	VAL	(chain 'B' and (resid 5 through 26 or resid 28...	B	B	240 - 281	240 - 281
3	1	SER	SER	ILE	ILE	(chain 'C' and ((resid 5 and (name N or name...	C	C	5 - 25	5 - 25
3	2	VAL	VAL	THR	THR	(chain 'C' and ((resid 5 and (name N or name...	C	C	28 - 29	28 - 29
3	3	THR	THR	GLY	GLY	(chain 'C' and ((resid 5 and (name N or name...	C	C	41 - 49	41 - 49
3	4	LEU	LEU	GLU	GLU	(chain 'C' and ((resid 5 and (name N or name...	C	C	52 - 65	52 - 65
3	5	VAL	VAL	MET	MET	(chain 'C' and ((resid 5 and (name N or name...	C	C	74 - 146	74 - 146
3	6	PRO	PRO	ILE	ILE	(chain 'C' and ((resid 5 and (name N or name...	C	C	157 - 182	157 - 182
3	7	ARG	ARG	PHE	PHE	(chain 'C' and ((resid 5 and (name N or name...	C	C	185 - 193	185 - 193
3	8	GLY	GLY	LEU	LEU	(chain 'C' and ((resid 5 and (name N or name...	C	C	196 - 237	196 - 237
3	9	GLN	GLN	VAL	VAL	(chain 'C' and ((resid 5 and (name N or name...	C	C	240 - 281	240 - 281
4	1	SER	SER	ILE	ILE	(chain 'D' and ((resid 5 and (name N or name...	D	D	5 - 25	5 - 25
4	2	VAL	VAL	THR	THR	(chain 'D' and ((resid 5 and (name N or name...	D	D	28 - 29	28 - 29
4	3	THR	THR	GLY	GLY	(chain 'D' and ((resid 5 and (name N or name...	D	D	41 - 49	41 - 49
4	4	LEU	LEU	GLU	GLU	(chain 'D' and ((resid 5 and (name N or name...	D	D	52 - 65	52 - 65
4	5	VAL	VAL	MET	MET	(chain 'D' and ((resid 5 and (name N or name...	D	D	74 - 146	74 - 146
4	6	PRO	PRO	ILE	ILE	(chain 'D' and ((resid 5 and (name N or name...	D	D	157 - 182	157 - 182
4	7	ARG	ARG	PHE	PHE	(chain 'D' and ((resid 5 and (name N or name...	D	D	185 - 193	185 - 193
4	8	GLY	GLY	LEU	LEU	(chain 'D' and ((resid 5 and (name N or name...	D	D	196 - 237	196 - 237
4	9	GLN	GLN	VAL	VAL	(chain 'D' and ((resid 5 and (name N or name...	D	D	240 - 281	240 - 281

#1: Protein	Dihydropteroate synthase / DHPS / Dihydropteroate pyrophosphorylase Mass: 31883.580 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: CTC + Natural source Source: (gene. exp.) Xanthomonas albilineans GPE PC73 (bacteria) Strain: GPE PC73 / CFBP 7063 / Gene: folP, XALc_1165 / Plasmid: pETTrx / Details (production host): Thioredoxin + 6xHis / Cell line (production host): DE3 / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta 2 / References: UniProt: D2UDM3, dihydropteroate synthase
#2: Chemical	ChemComp-PAB / 4-AMINOBENZOIC ACID Mass: 137.136 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₇H₇NO₂
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 656 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	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: 2.13 Å³/Da / Density % sol: 42.37 %
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: Polyethylene glycol 3.350, Bis-tris pH 6.5, Lithium sulfate

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Data collection

Diffraction	Mean temperature: 100 K / Ambient temp details: Liquid Nitrogen
Diffraction source	Source: SYNCHROTRON / Site: LNLS / Beamline: W01B-MX2 / Wavelength: 1.4567 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Oct 28, 2014
Radiation	Monochromator: Si-111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.4567 Å / Relative weight: 1
Reflection	Resolution: 1.65→32.75 Å / Num. obs: 127875 / % possible obs: 98.95 % / Redundancy: 2 % / B_iso Wilson estimate: 23.28 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.02261 / R_pim(I) all: 0.02261 / R_rim(I) all: 0.03197 / Net I/σ(I): 13.89
Reflection shell	Resolution: 1.65→1.71 Å / Redundancy: 1.9 % / R_merge(I) obs: 0.2204 / Mean I/σ(I) obs: 2.8 / Num. unique obs: 12436 / CC_1/2: 0.937 / R_pim(I) all: 0.2204 / R_rim(I) all: 0.3117 / % possible all: 96.89

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Processing

Software

Name	Version	Classification
PHENIX	1.13_2998	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1AJ0

1aj0

Resolution: 1.65→32.75 Å / SU ML: 0.1905 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.5706

	R_factor	Num. reflection	% reflection
R_free	0.2161	6370	4.99 %
R_work	0.1775	-	-
obs	0.1794	127623	98.97 %

Solvent computation

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

Displacement parameters

B_iso mean: 39.55 Å²

Refinement step

Cycle: LAST / Resolution: 1.65→32.75 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7668	0	128	656	8452

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0107	7926
X-RAY DIFFRACTION	f_angle_d	1.1686	10818
X-RAY DIFFRACTION	f_chiral_restr	0.0744	1328
X-RAY DIFFRACTION	f_plane_restr	0.0077	1412
X-RAY DIFFRACTION	f_dihedral_angle_d	6.3156	5544

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 (%)
1.65-1.67	0.3213	210	0.2818	3881	X-RAY DIFFRACTION	95.94
1.67-1.69	0.3164	209	0.2687	3912	X-RAY DIFFRACTION	97.22
1.69-1.71	0.308	219	0.2528	3982	X-RAY DIFFRACTION	97.52
1.71-1.73	0.3438	188	0.2579	3935	X-RAY DIFFRACTION	97.47
1.73-1.75	0.3083	213	0.2437	3984	X-RAY DIFFRACTION	96.79
1.75-1.78	0.2701	230	0.2309	3993	X-RAY DIFFRACTION	99.36
1.78-1.8	0.2862	222	0.21	4037	X-RAY DIFFRACTION	99.14
1.8-1.83	0.2551	238	0.2224	4011	X-RAY DIFFRACTION	99.32
1.83-1.86	0.2645	211	0.2158	4051	X-RAY DIFFRACTION	99.28
1.86-1.89	0.2999	206	0.2005	4046	X-RAY DIFFRACTION	99.53
1.89-1.92	0.2574	204	0.2014	4047	X-RAY DIFFRACTION	99.3
1.92-1.96	0.2569	197	0.2063	4067	X-RAY DIFFRACTION	99.49
1.96-1.99	0.2519	190	0.1916	4073	X-RAY DIFFRACTION	99.53
1.99-2.03	0.2549	179	0.1873	4097	X-RAY DIFFRACTION	99.35
2.03-2.08	0.2349	186	0.1885	4053	X-RAY DIFFRACTION	99.55
2.08-2.13	0.2615	193	0.1786	4069	X-RAY DIFFRACTION	99.44
2.13-2.18	0.2323	230	0.179	4061	X-RAY DIFFRACTION	99.4
2.18-2.24	0.2087	194	0.1816	4083	X-RAY DIFFRACTION	99.23
2.24-2.31	0.2479	209	0.1857	3999	X-RAY DIFFRACTION	99.06
2.31-2.38	0.2169	202	0.1812	4104	X-RAY DIFFRACTION	99.49
2.38-2.46	0.2198	218	0.176	4016	X-RAY DIFFRACTION	99.06
2.46-2.56	0.2229	233	0.1799	4032	X-RAY DIFFRACTION	99.32
2.56-2.68	0.1984	218	0.183	4076	X-RAY DIFFRACTION	99.28
2.68-2.82	0.2233	241	0.1854	4034	X-RAY DIFFRACTION	99.56
2.82-3	0.2341	212	0.1881	4067	X-RAY DIFFRACTION	99.35
3-3.23	0.2351	208	0.1749	4090	X-RAY DIFFRACTION	99.49
3.23-3.55	0.2085	205	0.1598	4097	X-RAY DIFFRACTION	99.42
3.55-4.07	0.1727	218	0.1421	4101	X-RAY DIFFRACTION	99.75
4.07-5.12	0.1564	248	0.1373	4095	X-RAY DIFFRACTION	99.56
5.12-33.07	0.2062	239	0.1875	4160	X-RAY DIFFRACTION	98.94

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	2.87790762622	-0.214475889265	-0.123376288469	2.55491720076	-0.976318714289	4.68841450549	-0.0884768892392	-0.0820083028655	0.256336410116	0.0076459747411	0.191283194875	0.0431813176802	-0.16490904506	-0.416715917238	-0.0328564414725	0.216656533644	0.0139470491925	-0.0132202752986	0.185277319745	0.0195719443146	0.230639646789	-9.44054053158	13.6360556142	7.67809591807
2	6.65876809889	2.3898767411	-0.817635172681	2.16041824102	-0.643684467108	1.65986234399	-0.320271924524	-0.241580536656	-0.129327894778	-0.0714202870262	0.270550980659	0.0563511577324	-0.0878554916098	-0.48982784568	0.0618874703159	0.301251748341	0.0643818385082	0.00469856659496	0.363824184115	0.0997655278222	0.277214273537	-17.6690139864	10.868529824	10.1525762391
3	1.91183254573	-0.0376043586713	0.190889872606	1.84104967877	0.772339581372	2.65517298183	0.0133917341381	0.108608159262	-0.143315505627	0.0846712174805	0.109592973896	0.168310510707	0.0295787577408	-0.397538482047	-0.100450197648	0.231504391257	0.0209984612366	-0.00425162900388	0.293071605291	0.0814338775338	0.224411795622	-19.0218241785	8.01900168197	-3.05544155011
4	2.59706601828	-0.336414451981	1.33293632953	0.460352782447	0.0729899485553	1.83988728545	0.0771851164307	0.551975472161	-0.0505326458723	-0.0324714293442	0.0229603469471	0.0053312539851	0.0303348291718	0.204333247733	-0.115723646276	0.217833014643	0.00519358222962	-0.000935892175806	0.290881224954	0.013570411035	0.224170756162	-2.91350170336	4.74871152452	-5.00678538995
5	1.52559577576	0.228012869906	0.23463771305	0.964105752231	-1.56470803729	2.75627519391	0.240458488337	0.446107002302	-0.465058389833	-0.0786174088646	-0.0758069685612	0.00595654756896	0.0217647002568	0.39295908442	-0.131250903335	0.247092893732	0.081590707397	-0.0393737191416	0.418591546572	-0.0963975199728	0.323377537165	26.5587868036	-4.02800302682	12.4164834534
6	3.16435128469	1.94971197883	1.78653493407	1.77730436667	1.31731625026	2.33606442661	0.0600871225808	0.365020180811	-0.192170192027	-0.0777920729704	-0.00848730011798	-0.00980634655219	-0.175557804142	0.388114094441	-0.0506568031149	0.280372690928	0.0538130993813	-0.0192079020775	0.431332479187	-0.107380833637	0.271679617114	33.6041009157	0.145341308983	16.251641803
7	2.06349437047	-0.0760071331892	0.444453704049	0.712040866214	-0.172741796843	0.906738065883	-0.0391236303858	1.11695976333	0.0584753044868	-0.0978195053924	-0.0276099384721	-0.088370929599	-0.0515346706568	0.916123478134	-0.114282073565	0.243261050999	-0.000619060779911	-0.00572829890982	1.06672612647	-0.0819939333567	0.318362897945	38.8069121264	3.63319031759	5.3842693161
8	1.38677682585	-0.366537395456	-0.0124764103066	0.560261461689	0.0125303466953	0.159250562409	-0.0985785518744	0.183853193489	0.206857624317	-0.108154330308	0.239622543845	0.0633624654989	-0.00448531409619	0.314942787166	0.276268485926	0.258399606597	-0.215735165413	-0.077372407567	1.61326122607	0.320520648583	0.482581116764	38.0098303319	12.5296224775	-6.67772122515
9	2.73240495372	-0.774593326492	-0.453500074672	1.56498826942	0.254781396858	1.71577002749	-0.0652087438143	0.463773101011	0.207538857666	-0.0998349503444	0.306718326186	0.0217699806074	-0.0358143988179	0.917575189457	-0.294539237789	0.211263476861	-0.0739543211352	-0.0048808137676	0.97087364234	0.124291204876	0.357008722023	29.5806754658	10.5663354296	-2.06383197665
10	3.38907740408	-0.743800541424	-2.03258885184	2.78166264812	0.225327271245	3.01804256901	-0.207431016799	0.790318005275	0.417803965841	0.0510267869634	0.033304479868	0.068025016788	-0.104124836466	0.514949103439	0.0446388606299	0.211764243687	-0.0842310504229	-0.0569144154497	0.5122048484	0.0302916957274	0.306352968947	20.5636734184	11.5092994724	3.63213204622
11	1.86434741075	-0.0690224836728	-0.404473869035	1.50151168583	0.331649128553	3.17954270697	0.0470766708681	0.972284676529	0.120901321278	-0.065680197827	-0.0394283343937	-0.0267352039716	0.104415600462	0.565646116687	0.0298331357692	0.172732838958	-0.00255874248474	-0.00870854332238	0.486742239878	-0.00099364504252	0.221385159462	18.3434790633	5.2011637407	1.51363192653
12	3.81629904985	1.80765367559	5.73495190292	2.11881191194	2.33946668431	8.73556635052	0.290741932329	0.93313975637	-0.394768886839	-0.354417232403	-0.109900751167	0.0619288251199	0.141484083899	0.380458192968	-0.158828820299	0.2631749474	0.0976038944089	-0.0329006190271	0.524022137656	-0.153142880695	0.310877578152	11.4373276325	-2.73318176007	-2.90898063044
13	3.33033293223	0.108625320656	-0.391779044434	2.57175007529	0.954473137297	4.7772324172	-0.122809967268	0.281862824578	0.0369217811666	0.127277166527	0.0575192506996	-0.0469577199353	0.0596803227543	0.0786060453033	0.0595870004442	0.200593813326	0.00157017161317	-0.0151330599915	0.156928276561	0.039626823682	0.210042088517	42.3994187201	13.7357035248	38.0783480416
14	6.43672106984	-2.86686115666	-0.475037196832	1.85462861951	0.562306536382	1.0603916202	-0.161521300523	0.20246478415	-0.287394408503	0.160437416086	0.0613137503816	0.121469500846	0.00512701046845	0.247210321034	0.0888334861215	0.231084461914	-0.0158811249494	0.0108714627555	0.259369604085	0.0174524826759	0.220350290097	50.4709798746	10.9843823741	34.8787338497
15	1.32194045928	0.214793754089	-0.137076336183	1.04114775874	-0.54941428255	2.05306564804	0.0240542731534	-0.0559765109747	-0.118564787045	-0.0595681221099	-0.0223160473867	-0.0384499281247	0.109433286183	0.205325062076	-0.00644671063458	0.190848356185	0.00712661507595	0.018928359217	0.178520557076	0.00596183761544	0.182160448585	51.6473175698	6.92863786552	48.3474016863
16	1.7741973954	0.307565576595	0.68194086597	0.649953232526	-0.0476257841448	0.92492776905	0.00112332366617	-0.227546108078	-0.0278178413405	0.0508529053593	-0.000722296541824	0.0232194917001	0.021212256518	-0.00778044822114	-0.00773233880613	0.185244732469	-0.00349755468324	0.0234807476237	0.209846243506	0.021577313181	0.177608935061	35.7459613433	5.00622007931	50.5072060846
17	5.47961292569	3.30589722889	3.78342855884	4.09785029521	2.72660534366	5.51954023891	0.22024437177	-0.639812160387	-0.275155029229	0.27758471742	-0.0713018622702	0.116896986834	0.66659655355	-0.271885647923	-0.118648661428	0.261355934684	-0.0052309904522	0.0169777540116	0.338923652849	0.0903295517801	0.234826836568	4.1541418729	-7.66883596172	48.8586754935
18	0.152457289946	0.123761125305	0.631925488205	0.557305731939	1.94592546788	7.03320034441	0.0776840764397	0.164013452022	0.0468578227732	-0.103950769134	0.108309627308	0.0497893936669	-0.711132545935	0.453667061145	-0.161853166245	0.304920876638	-0.0181889928132	0.0124942398918	0.272176280039	0.0337012559609	0.279682396343	7.00542831049	1.08953246757	25.7052566842
19	4.39886420303	-2.36977785044	5.61350325499	3.12237787078	-2.88082806204	7.16636401524	0.11005963865	0.238429682102	-0.253746222864	-0.0955132064293	0.0877352764548	-0.180443078137	0.0149873038974	0.350962801159	-0.14061843706	0.247230523043	0.00882946795866	0.0133197878957	0.196077252095	0.0116717324358	0.281267150076	8.74663186871	-5.12603984947	26.9035641101
20	0.657142901244	-0.936198574762	0.916636049684	1.45012570964	-1.34353303737	1.28565702323	-0.342032023917	0.285403107249	0.651744652419	0.269749828077	-0.0813165062361	-0.513951539907	-0.651559716082	0.185920088995	0.280493992056	0.383640333418	0.00175723172262	-0.0585740120706	0.24939977591	0.0893432303397	0.386715355161	2.23650495918	5.32865312491	31.9629904875
21	5.75429638662	-4.47091952067	0.645630246812	8.33267026243	-1.11467865203	2.95483749589	0.0880833815215	0.285018449164	-0.266159842673	-0.246887598968	-0.0229955017568	0.117443472211	-0.0269929734729	-0.225116858635	-0.0610128682374	0.244850764637	-0.015908249606	0.0060205471642	0.214428206203	-0.00145762847855	0.202536170044	-3.73303853899	-3.5689671853	26.5755943045
22	1.72874929432	-0.567348354024	-0.199032759521	1.91535066179	0.746779198342	1.63229214567	-0.0217772042478	-0.12207816763	0.0129054017892	-0.0776067004125	-0.00897708879791	0.0709512576687	-0.0162580498605	-0.259590930418	0.0151652823336	0.1777948958	0.00618618442601	0.0111855135164	0.227341050456	0.0382887453834	0.203192028343	-6.39011225251	1.5085359118	37.2915330198
23	4.1101305459	2.47140624574	1.40068740416	5.55482490396	2.09862697564	2.58241252408	-0.111262607403	-0.370591826984	0.39461529847	-0.218865454292	0.0511606157118	0.236804453488	-0.205869652858	-0.131605915646	0.0172333826542	0.183369009753	0.0419788380195	0.0297127870693	0.282924624978	-0.0100581914585	0.205301469586	-5.665947271	9.52887591361	44.0693872219
24	8.0876912586	4.75603462849	0.542041239287	3.83860422176	0.485957958123	1.24071785445	0.132103570053	-0.507312475997	0.643507617183	0.390369553567	0.0622343200453	0.179945114093	-0.157569779715	-0.273254070713	-0.24060375269	0.235527520598	0.0782204311343	0.0360910934189	0.409801011947	-0.0791205287287	0.288105730558	-5.31590635794	13.0618960019	52.3516827134
25	4.89651637869	2.77308222285	-0.655201784506	2.93034188887	-0.626980876942	1.38603458078	-0.0589209646717	-0.183639216517	0.272456872456	0.00867495376352	0.144775828635	0.16453352537	-0.01662690719	-0.177542753697	-0.0797504548849	0.208525916435	0.017790248404	0.0235262562277	0.29061763368	-0.0342368533666	0.240005160146	2.78377448437	11.3205710363	47.0645570805
26	2.94377378022	0.526055905697	-0.224900504145	2.47016342677	-0.28073293966	2.09907440189	-0.0250840264011	-0.117762867231	0.269658881089	-0.0735416841737	0.0150563417229	-0.0781930721714	-0.112377826383	0.0101928652411	-0.022618634643	0.161654009552	0.00687740244549	-0.00705389855237	0.182094984865	0.00866003246217	0.205347297805	13.0426413824	9.88887359503	42.624344046
27	6.20459447056	-1.45643738517	4.74801121592	2.72240415163	-1.51773057881	3.7136471272	0.182253511032	-0.736031708588	-0.379619089375	0.32384866007	0.114866243837	-0.00427673216888	0.0251837773434	-0.421951706931	-0.265545758184	0.206389359909	-0.0272415552403	0.0174412744411	0.300442449182	0.0714323015877	0.238708484317	21.1937291649	-1.98068614759	48.3929556692

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 5 through 54 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 55 through 93 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 94 through 161 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 162 through 282 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 5 through 54 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 55 through 93 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 94 through 161 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 162 through 180 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 181 through 207 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 208 through 241 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 242 through 264 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 265 through 282 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 3 through 54 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 55 through 93 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 94 through 161 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 162 through 282 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 4 through 20 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 21 through 40 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 41 through 54 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 55 through 75 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 76 through 93 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 94 through 129 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 130 through 161 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 162 through 179 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 180 through 207 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 208 through 264 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 265 through 282 )

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