PDB-8pha: O(S)-methyltransferase from Pleurotus sapidus

ID or keywords:

Entry

Database: PDB / ID: 8pha

Title

O(S)-methyltransferase from Pleurotus sapidus

Components

O-methyltransferase domain-containing protein

Keywords

TRANSFERASE /

biocatalysis /

enzymes /

fungi /

O-methyltransferase / Pleurotus sapidus /

S-methyltransferase

Function / homology

Function and homology information

S-adenosylmethionine-dependent methyltransferase activity /

O-methyltransferase activity /

Biological species

Pleurotus sapidus (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.02 Å

Authors

Korf, L. / Essen, L.-O.

Funding support

Germany, 1items

Citation

Journal: J.Agric.Food Chem. / Year: 2024
Title: A Novel O - and S -Methyltransferase from Pleurotus sapidus Is Involved in Flavor Formation.
Authors: Brescia, F.F. / Korf, L. / Essen, L.O. / Zorn, H. / Ruehl, M.

History

Deposition	Jun 19, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 27, 2024	Provider: repository / Type: Initial release
Revision 1.1	Apr 10, 2024	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

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	8pha.cif.gz	892.4 KB	Display	PDBx/mmCIF format
PDB format	pdb8pha.ent.gz	613.3 KB	Display	PDB format
PDBx/mmJSON format	8pha.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/ph/8pha ftp://data.pdbj.org/pub/pdb/validation_reports/ph/8pha	HTTPS FTP

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Related structure data

Similar structure data	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: O-methyltransferase domain-containing protein

B: O-methyltransferase domain-containing protein

C: O-methyltransferase domain-containing protein

D: O-methyltransferase domain-containing protein

hetero molecules

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

1

A: O-methyltransferase domain-containing protein

C: O-methyltransferase domain-containing protein

hetero molecules

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

2

B: O-methyltransferase domain-containing protein

D: O-methyltransferase domain-containing protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	97.363, 109.116, 192.925
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 6 through 22 or resid 24...
d_2	ens_1	(chain "B" and (resid 6 through 22 or resid 24...
d_1	ens_2	(chain "C" and (resid -1 through 13 or resid 15...
d_2	ens_2	(chain "D" and (resid -1 through 13 or resid 15...

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	PRO	THR	A	1 - 17
d_1	2	ens_1	ALA	THR	A	19 - 37
d_1	3	ens_1	GLY	LEU	A	39 - 51
d_1	4	ens_1	LEU	LYS	A	53 - 54
d_1	5	ens_1	LEU	LEU	A	57 - 103
d_1	6	ens_1	LYS	PRO	A	105 - 107
d_1	7	ens_1	GLY	VAL	A	109 - 142
d_1	8	ens_1	SER	PHE	A	144 - 235
d_1	9	ens_1	VAL	LEU	A	237 - 241
d_1	10	ens_1	ASN	ALA	A	243 - 305
d_1	11	ens_1	ARG	ASP	A	310 - 341
d_1	12	ens_1	ASP	ALA	A	343 - 368
d_1	13	ens_1	HIS	ALA	A	370 - 450
d_2	1	ens_1	PRO	THR	B	1 - 17
d_2	2	ens_1	ALA	THR	B	19 - 37
d_2	3	ens_1	GLY	LEU	B	39 - 51
d_2	4	ens_1	LEU	LYS	B	53 - 54
d_2	5	ens_1	LEU	LEU	B	57 - 103
d_2	6	ens_1	LYS	PRO	B	105 - 107
d_2	7	ens_1	GLY	VAL	B	109 - 142
d_2	8	ens_1	SER	PHE	B	144 - 235
d_2	9	ens_1	VAL	LEU	B	237 - 241
d_2	10	ens_1	ASN	ALA	B	243 - 305
d_2	11	ens_1	ARG	ASP	B	310 - 341
d_2	12	ens_1	ASP	ALA	B	343 - 368
d_2	13	ens_1	HIS	ALA	B	370 - 450
d_1	1	ens_2	ARG	ILE	C	1 - 15
d_1	2	ens_2	ALA	THR	C	17 - 24
d_1	3	ens_2	ALA	GLU	C	26 - 27
d_1	4	ens_2	ALA	ASP	C	29 - 34
d_1	5	ens_2	GLN	LEU	C	36 - 58
d_1	6	ens_2	LEU	ASN	C	60 - 62
d_1	7	ens_2	LEU	MET	C	64 - 85
d_1	8	ens_2	ASN	PRO	C	87 - 114
d_1	9	ens_2	GLY	ARG	C	116 - 214
d_1	10	ens_2	GLY	GLY	C	216 - 219
d_1	11	ens_2	LEU	TRP	C	221 - 257
d_1	12	ens_2	GLU	HIS	C	259 - 286
d_1	13	ens_2	VAL	ALA	C	289 - 312
d_1	14	ens_2	ARG	THR	C	317 - 381
d_1	15	ens_2	ILE	LEU	C	383 - 426
d_1	16	ens_2	ASP	VAL	C	428 - 451
d_1	17	ens_2	GLU	ALA	C	453 - 457
d_2	1	ens_2	ARG	ILE	D	1 - 15
d_2	2	ens_2	ALA	THR	D	17 - 24
d_2	3	ens_2	ALA	GLU	D	26 - 27
d_2	4	ens_2	ALA	ASP	D	29 - 34
d_2	5	ens_2	GLN	LEU	D	36 - 58
d_2	6	ens_2	LEU	ASN	D	60 - 62
d_2	7	ens_2	LEU	MET	D	64 - 85
d_2	8	ens_2	ASN	PRO	D	87 - 114
d_2	9	ens_2	GLY	ARG	D	116 - 214
d_2	10	ens_2	GLY	GLY	D	216 - 219
d_2	11	ens_2	LEU	TRP	D	221 - 257
d_2	12	ens_2	GLU	HIS	D	259 - 286
d_2	13	ens_2	VAL	ALA	D	289 - 312
d_2	14	ens_2	ARG	THR	D	317 - 381
d_2	15	ens_2	ILE	LEU	D	383 - 426
d_2	16	ens_2	ASP	VAL	D	428 - 451
d_2	17	ens_2	GLU	ALA	D	453 - 457

NCS ensembles :

ID
ens_1
ens_2

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.999467625124, -0.0317302062675, -0.00759344048083), (-0.031675526446, 0.999472155684, -0.00721602639907), (0.00781839833251, -0.00697165854315, -0.999945132807)	49.5873526324, -0.813133502384, 96.5347506934
2	given	(-0.999176066836, -0.037104454399, -0.0164452706236), (-0.0370178990548, 0.999299263644, -0.00553686107135), (0.0166391890337, -0.00492352970001, -0.999849436787)	50.290993975, -0.894957564681, 96.477149106

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Protein , 1 types, 4 molecules ABCD

#1: Protein	O-methyltransferase domain-containing protein Mass: 53642.086 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pleurotus sapidus (fungus) / Gene: PLEOSDRAFT_1114007 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A067NAT9

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Non-polymers , 5 types, 1229 molecules

#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-BGQ / 2-HYDROXY BUTANE-1,4-DIOL Mass: 105.112 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₉O₃
#4: Chemical	ChemComp-ORN / L-ornithine / Ornithine Type: L-peptide linking / Mass: 132.161 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅H₁₂N₂O₂
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1215 / 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: 2.39 Å³/Da / Density % sol: 48.49 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256 0.01 M of each Polyamine 0.1 M GlyGly/AMPD. AMPD: 2-amino-2-methyl-1,3-propanediol; NDSB 256 Surfactant (PDB ID: DMX) Polyamine: ...Details: 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256 0.01 M of each Polyamine 0.1 M GlyGly/AMPD. AMPD: 2-amino-2-methyl-1,3-propanediol; NDSB 256 Surfactant (PDB ID: DMX) Polyamine: Spermine 4 HCl (PDB ID: SPM), Sermidine 3 HCl (PDB ID: SPD), 1,4Diaminobutane 2 HCl (PDB ID:PUT), DL-Ornithine HCl (PDB ID:ORD/ORN)

Crystal

Density Matthews: 2.39 Å³/Da / Density % sol: 48.49 %

Crystal grow

Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256 0.01 M of each Polyamine 0.1 M GlyGly/AMPD. AMPD: 2-amino-2-methyl-1,3-propanediol; NDSB 256 Surfactant (PDB ID: DMX) Polyamine: ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.00001 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 20, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.00001 Å / Relative weight: 1
Reflection	Resolution: 2.02→48.23 Å / Num. obs: 119562 / % possible obs: 96.5 % / Redundancy: 5.8 % / B_iso Wilson estimate: 30.45 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.092 / R_pim(I) all: 0.042 / R_rim(I) all: 0.101 / Net I/σ(I): 9.5
Reflection shell	Resolution: 2.02→2.09 Å / Redundancy: 5.9 % / R_merge(I) obs: 0.891 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 5979 / CC_1/2: 0.715 / R_pim(I) all: 0.395 / R_rim(I) all: 0.978

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Processing

Software

Name	Version	Classification
PHENIX	dev_4788	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.02→48.23 Å / SU ML: 0.2018 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.4849
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2123	5948	4.98 %
R_work	0.1707	113377	-
obs	0.1728	119325	88.47 %

Solvent computation

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

Displacement parameters

B_iso mean: 38.62 Å²

Refinement step

Cycle: LAST / Resolution: 2.02→48.23 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14167	0	72	1215	15454

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0057	14760
X-RAY DIFFRACTION	f_angle_d	0.7699	20131
X-RAY DIFFRACTION	f_chiral_restr	0.0482	2299
X-RAY DIFFRACTION	f_plane_restr	0.0069	2615
X-RAY DIFFRACTION	f_dihedral_angle_d	14.2368	5524

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	0.380929829297
ens_2	d_2	C	X-RAY DIFFRACTION	Torsion NCS	0.449593703087

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 (%)
2.02-2.04	0.2495	100	0.2314	1641	X-RAY DIFFRACTION	39.42
2.04-2.07	0.2799	126	0.2245	2017	X-RAY DIFFRACTION	48.14
2.07-2.09	0.2891	120	0.2277	2306	X-RAY DIFFRACTION	54.3
2.09-2.12	0.2877	123	0.2187	2636	X-RAY DIFFRACTION	61.64
2.12-2.15	0.2582	135	0.2197	2877	X-RAY DIFFRACTION	68.21
2.15-2.18	0.2584	179	0.2196	3037	X-RAY DIFFRACTION	72.35
2.18-2.21	0.2805	159	0.2154	3300	X-RAY DIFFRACTION	77.63
2.21-2.24	0.2424	197	0.2119	3493	X-RAY DIFFRACTION	82.98
2.24-2.28	0.2791	202	0.2141	3711	X-RAY DIFFRACTION	87.36
2.28-2.31	0.2428	201	0.205	3925	X-RAY DIFFRACTION	93.69
2.31-2.35	0.2588	220	0.1956	4138	X-RAY DIFFRACTION	97.19
2.35-2.4	0.2333	199	0.1859	4168	X-RAY DIFFRACTION	97.7
2.4-2.44	0.2199	231	0.1993	4156	X-RAY DIFFRACTION	97.92
2.44-2.49	0.2496	222	0.1828	4138	X-RAY DIFFRACTION	97.98
2.49-2.55	0.2347	220	0.1747	4052	X-RAY DIFFRACTION	95.42
2.55-2.6	0.2442	235	0.1724	4200	X-RAY DIFFRACTION	99
2.6-2.67	0.2259	204	0.1663	4216	X-RAY DIFFRACTION	99.26
2.67-2.74	0.2231	208	0.162	4247	X-RAY DIFFRACTION	99.31
2.74-2.82	0.2087	234	0.1525	4223	X-RAY DIFFRACTION	99.35
2.82-2.91	0.2041	222	0.1571	4231	X-RAY DIFFRACTION	99.26
2.91-3.02	0.211	226	0.1557	4246	X-RAY DIFFRACTION	99.6
3.02-3.14	0.2013	219	0.15	4286	X-RAY DIFFRACTION	99.62
3.14-3.28	0.1758	222	0.1509	4237	X-RAY DIFFRACTION	99.58
3.28-3.45	0.1845	210	0.1497	4244	X-RAY DIFFRACTION	98.63
3.45-3.67	0.2008	211	0.1691	4132	X-RAY DIFFRACTION	96.06
3.67-3.95	0.1836	248	0.1449	4231	X-RAY DIFFRACTION	98.83
3.95-4.35	0.179	232	0.1468	4303	X-RAY DIFFRACTION	99.5
4.35-4.98	0.172	210	0.149	4329	X-RAY DIFFRACTION	99.1
4.98-6.27	0.2561	211	0.1958	4363	X-RAY DIFFRACTION	98.94
6.27-48.23	0.2102	222	0.1856	4294	X-RAY DIFFRACTION	93.48

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	0.848724751524	0.147111173746	-0.279515634857	0.605890136906	0.030639758361	0.504301901722	0.27282025845	-0.263007267379	0.555008898689	0.376602155151	-0.0886474797688	0.48390824061	-0.162684085308	-0.134735315651	0.0958914571167	0.337323722282	-0.122657026478	0.113090997804	0.261355490043	-0.0205112702166	0.316155935466	49.8426583528	2.6826458437	61.3381962319
2	0.268956552501	0.0220298530752	-0.202582019161	0.136122369053	0.123042469939	0.400507405923	0.0871367927448	-0.0153578163879	0.0708704353607	0.0386689412515	-0.0786314535907	-0.0371541364126	0.0473839774486	0.00163815686707	-0.0012151101195	0.227712297199	-0.040758761631	0.00649081496428	0.190397375443	0.0133283093163	0.248847001657	61.1392960751	5.63280098524	44.347077086
3	0.420697675129	0.0514544999605	0.327939663176	0.855053319031	-0.116963603745	1.02566475292	0.0593500154468	-0.0732950080788	0.0231573498152	0.181683417584	-0.0852140902264	0.0849033416805	0.0775899692316	0.0323039271469	0.000205421333359	0.173121747492	-0.0197467035111	0.0524834616633	0.181562133948	-0.0116723644483	0.190785794819	-11.2810908393	10.5708746051	74.3087256188
4	0.420778836551	-0.345481514983	0.0843639910859	0.864179751143	-0.154967355156	0.702270873155	0.0690539308704	-0.0909608487036	0.244639888814	0.114027623426	-0.079818424793	-0.0463395256698	-0.327039907853	0.117804466848	-0.0251160199491	0.293406485272	-0.100491069228	0.0537376722896	0.233247772348	-0.00948848154032	0.256615043015	-0.723133990016	29.4080952473	73.3984899498
5	0.869600659117	0.517545324782	0.0106663768808	0.810592890487	-0.395498990518	1.92495779141	0.160238744448	-0.0264220215479	0.315676545177	0.440020151828	-0.173814251944	-0.0126248731708	-0.558631594776	0.258748245093	-0.0213076454727	0.533952968791	-0.166312496361	0.0291853834993	0.241376451278	-0.0181259321631	0.269582966841	1.11924871711	25.4256700936	97.9745629863
6	0.630089583332	0.00792997087562	0.232536647618	0.737645511407	0.100553076862	1.44918458744	0.043566375437	0.0994354189964	0.0380128976152	-0.0707460272085	-0.0602129106494	-0.121351764175	0.134208372948	-0.0400491540814	-0.0086316590676	0.162555800712	0.0153856176633	0.039038428167	0.143360059324	0.0231944887969	0.206318073968	59.7221149241	9.44438527237	22.2121426214
7	0.902560152317	-0.249484490965	0.642593918685	0.351137177091	0.148759694326	2.93335034406	-0.0364216903607	0.0953136763889	0.231473186598	-0.214061184404	-0.0595211320786	0.018447626664	-0.633684228479	-0.24521849364	-0.194694621582	0.408969601194	0.105764934518	0.0130813297482	0.216343453361	0.0410587550919	0.214861449873	46.5321937256	23.940783743	-1.57884133613
8	0.58199376726	0.407860306586	-0.432754630255	0.896353914061	0.218784438701	1.01282647088	-0.0857730667143	0.0327668241378	0.313858855608	0.0225573818109	0.0250228427153	-0.0458478931626	-0.621548434791	-0.308239301471	-0.0719149551141	0.272253411879	0.168626147558	0.0614892663064	0.213254352913	0.0292541978178	0.23477131523	48.7988728447	28.1162321898	22.9575441258
9	0.0649640667002	-0.00566982891244	0.0934527838718	0.0143944983419	-0.00265861348066	0.12319999346	0.0478774488134	0.0333454385636	-0.370335908731	-0.0141338972782	-0.0610821969323	0.342215575152	0.422387246533	-0.0115174312152	0.00486640169925	0.322541150857	-0.0286909522518	0.0153099729284	0.25771703513	-0.00732146659209	0.269108588708	-11.0904134819	-6.38148904031	73.3540655867
10	0.147957947949	0.245618338381	-0.0939814482205	0.553990928357	0.0411526653349	0.88773636591	0.0710992548051	-0.000934675045618	-0.073035866095	0.0649713651697	-0.0781211922214	-0.143824157223	0.144887400016	0.325479680009	-0.00380159127162	0.180888459064	0.030624386967	-0.00519574561281	0.332616463736	0.040989482435	0.249544051926	7.7817092691	7.24717200838	72.9100900028
11	0.152702548244	0.0218691209871	-0.159142121543	0.631335625585	0.205575211049	0.347646598324	0.0741578446156	0.118557761681	0.072457431139	-0.0709358614404	-0.177838311094	-0.239130151324	-0.00913255120673	0.402991802825	0.0017736911002	0.198719073465	-0.0246527923915	0.0320445864002	0.322241813785	0.0383615139464	0.227309927706	6.99794056619	18.8635610726	62.350428477
12	0.0980256608142	0.0372522207678	-0.0489094868993	0.0437315318119	0.0130394443772	0.0339319978008	0.299107632802	0.103708423145	0.0684214158921	-0.36037591223	-0.474036665347	-0.43464563593	-0.108966341451	0.323352449358	-0.0100054681517	0.280165952163	0.0268075930346	0.135009433829	0.408878503274	0.0666438024062	0.395822802619	11.589012319	18.266992676	50.5526787075
13	0.310390833343	-0.366833127669	0.0761408820945	0.395486437599	0.070458657431	0.352944795273	0.179084674055	-0.0126230780613	0.0452543624092	-0.0430917441935	-0.13493034106	-0.326413203927	-0.176445246219	0.114854322937	0.0250680487056	0.275670648453	0.0425433139929	0.0796208901723	0.24020397609	-0.000449639762008	0.314031392324	6.458023788	-3.45696869463	40.6952034656
14	0.678440231039	-0.204603584944	-0.19095847815	0.714168025064	0.0706661298787	0.300934969103	0.206112954581	0.385690866366	0.391991456949	-0.509371417464	-0.14556304195	-0.474895421867	-0.243779584992	0.0682434397893	-0.0219304781009	0.386837773061	0.129776453514	0.114422061637	0.308976672981	0.0448015209193	0.277272953689	-0.667233166415	3.74297460017	35.1678489532
15	0.293632462111	-0.0324959468147	-0.203839125002	0.165287448732	-0.108903570492	0.192991269373	0.135152051239	0.11489031475	0.0575227858606	-0.0377901253863	-0.0994398863925	0.0520779762026	0.0653651022985	0.0697090707343	-0.000477098797637	0.217821345942	0.0389608833001	0.0125698229181	0.235283282751	-0.00189009830501	0.223560183538	-12.1479578742	6.42332862584	52.039853017
16	0.565085640948	0.289238399924	0.423075127689	0.367444579551	-0.0270739211117	0.766459561073	0.2784358111	-0.148639143433	-0.37737565705	0.0965917429616	-0.10207754168	-0.428821062446	0.800541571166	0.181564002675	0.420057844099	0.429245234551	0.0138900345177	-0.0093842245978	0.144814364443	0.0445962776271	0.224161252165	60.3857330061	-7.28908972541	23.0469751187
17	0.36703714784	-0.328947818429	-0.222003739217	0.544618923759	-0.0870271040711	1.30157575454	0.0626096699052	0.0417658858124	-0.0731935973878	-0.000747933181148	-0.0435105888095	0.0436139813289	0.208688048743	-0.379558567951	0.0350872336528	0.160552309769	-0.0664535612604	0.0153991597326	0.276422664884	-0.0101215360689	0.189726932007	41.21620302	5.41744565848	23.7998903447
18	0.264211687092	0.159696082349	-0.0750452838357	0.527550800081	-0.27129856135	0.267788273199	0.00419634601165	-0.0567755705917	0.0554326905968	0.0428914900433	-0.113215116449	0.149662368432	-0.110564161163	-0.475485026673	-0.00111159331834	0.193706954894	0.0159877607637	0.0287559803078	0.30988552305	-0.0329104108913	0.214338521947	41.3985517998	17.1605420376	33.8809814576
19	0.267866113224	-0.169808785267	0.209737182858	0.303336974044	-0.102427729646	0.286917651796	0.244498204174	-0.287781633325	-0.0975839999617	0.191320818227	-0.30748908791	0.518597666706	-0.00445898132344	-0.393025334153	0.0432713532052	0.271670622216	-0.0330683166049	0.0904761381202	0.461339054162	-0.0318451335003	0.333342571813	37.1394050326	16.5414664835	45.9468194168
20	0.324752993327	0.219412149398	0.0828885441348	0.284173718903	-0.233149564901	0.376746060296	0.124083549103	0.0686882243094	0.0256732206643	-0.0530726759391	-0.0754795960272	0.393562368637	0.0375860765739	-0.166192395555	0.000921112511522	0.266973426806	-0.0658545284721	0.0533226691857	0.230838571986	0.0176691014788	0.325751192997	42.8331265903	-4.58669877456	56.0133677768

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 'B' and (resid 307 through 370 )	B	B	307 - 370	302 - 365
2	2	chain 'B' and (resid 371 through 455 )	B	B	371 - 455	366 - 450
3	3	chain 'C' and (resid -1 through 140 )	C	C	-1 - 140	1 - 142
4	4	chain 'C' and (resid 141 through 243 )	C	C	141 - 243	143 - 245
5	5	chain 'C' and (resid 244 through 455 )	C	C	244 - 455	246 - 457
6	6	chain 'D' and (resid -1 through 140 )	D	D	-1 - 140	1 - 142
7	7	chain 'D' and (resid 244 through 455 )	D	D	244 - 455	246 - 457
8	8	chain 'D' and (resid 141 through 243)	D	D	141 - 243	143 - 245
9	9	chain 'A' and (resid 6 through 34 )	A	A	6 - 34	1 - 29
10	10	chain 'A' and (resid 35 through 140 )	A	A	35 - 140	30 - 135
11	11	chain 'A' and (resid 141 through 213 )	A	A	141 - 213	136 - 208
12	12	chain 'A' and (resid 214 through 243 )	A	A	214 - 243	209 - 238
13	13	chain 'A' and (resid 244 through 306 )	A	A	244 - 306	239 - 301
14	14	chain 'A' and (resid 307 through 370 )	A	A	307 - 370	302 - 365
15	15	chain 'A' and (resid 371 through 455 )	A	A	371 - 455	366 - 450
16	16	chain 'B' and (resid 6 through 34 )	B	B	6 - 34	1 - 29
17	17	chain 'B' and (resid 35 through 140 )	B	B	35 - 140	30 - 135
18	18	chain 'B' and (resid 141 through 213 )	B	B	141 - 213	136 - 208
19	19	chain 'B' and (resid 214 through 243 )	B	B	214 - 243	209 - 238
20	20	chain 'B' and (resid 244 through 306 )	B	B	244 - 306	239 - 301

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