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- PDB-7m8q: Complex structure of Methane monooxygenase hydroxylase and regula... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7m8q

Title

Complex structure of Methane monooxygenase hydroxylase and regulatory subunit with fluorosubstituted tryptophans

Components

(Methane monooxygenase ...) x 4

Keywords

OXIDOREDUCTASE / RESOLVASE

Function / homology

Function and homology information

methane metabolic process / methane monooxygenase [NAD(P)H] activity / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen / monooxygenase activity / metal ion binding
Similarity search - Function

Biological species

Methylosinus trichosporium OB3b (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 2.08 Å

Authors

Johns, J.C. / Banerjee, R. / Shi, K. / Semonis, M.M. / Aihara, H. / Pomerantz, W.C.K. / Lipscomb, J.D.

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM118030	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM118047	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM08347	United States

Citation

Journal: Biochemistry / Year: 2021
Title: Soluble Methane Monooxygenase Component Interactions Monitored by 19 F NMR.
Authors: Jones, J.C. / Banerjee, R. / Shi, K. / Semonis, M.M. / Aihara, H. / Pomerantz, W.C.K. / Lipscomb, J.D.

History

Deposition	Mar 30, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 28, 2021	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	7m8q.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb7m8q.ent.gz	826.6 KB	Display	PDB format
PDBx/mmJSON format	7m8q.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7m8q_validation.pdf.gz	510.7 KB	Display	wwPDB validaton report
Full document	7m8q_full_validation.pdf.gz	524.4 KB	Display
Data in XML	7m8q_validation.xml.gz	106 KB	Display
Data in CIF	7m8q_validation.cif.gz	156.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/m8/7m8q ftp://data.pdbj.org/pub/pdb/validation_reports/m8/7m8q	HTTPS FTP

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Related structure data

Related structure data	7m8rC 6vk5S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ydi-1 4gam-1 4gam-2 6vk8-d 6vk4-d 6yd0-1 7m8r-d 3dhi-3 6yy3-1 6ydu-1 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#238 - Oct 2019 Ribonucleotide Reductase similarity (1)

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Assembly

Deposited unit

A: Methane monooxygenase component A alpha chain

B: Methane monooxygenase beta chain

C: Methane monooxygenase gamma chain

D: Methane monooxygenase regulatory protein B

E: Methane monooxygenase component A alpha chain

F: Methane monooxygenase beta chain

G: Methane monooxygenase gamma chain

H: Methane monooxygenase regulatory protein B

hetero molecules

277 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	102.493, 105.623, 299.704
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 12 through 93 or resid 95...
d_2	ens_1	(chain "E" and (resid 12 through 93 or resid 95...
d_1	ens_2	chain "B"
d_2	ens_2	chain "F"
d_1	ens_3	(chain "C" and (resid 2 through 109 or resid 111 through 169))
d_2	ens_3	(chain "G" and (resid 2 through 109 or resid 111 through 169))
d_1	ens_4	(chain "D" and resid 3 through 133)
d_2	ens_4	(chain "H" and resid 3 through 133)

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	ASP	ASN	A	1 - 82
d_1	2	ens_1	VAL	LEU	A	85 - 234
d_1	3	ens_1	HIS	VAL	A	237 - 246
d_1	4	ens_1	ILE	PHE	A	248 - 517
d_1	5	ens_1	FE	FE	B
d_1	6	ens_1	FE	FE	C
d_1	7	ens_1	BEZ	BEZ	D
d_2	1	ens_1	ASP	ASN	H	1 - 82
d_2	2	ens_1	VAL	LEU	H	84 - 233
d_2	3	ens_1	HIS	VAL	H	235 - 244
d_2	4	ens_1	ILE	PHE	H	247 - 516
d_2	5	ens_1	FE	FE	I
d_2	6	ens_1	FE	FE	J
d_2	7	ens_1	BEZ	BEZ	K
d_1	1	ens_2	PRO	ASN	E	1 - 392
d_2	1	ens_2	PRO	ASN	L	1 - 392
d_1	1	ens_3	ALA	GLU	F	1 - 108
d_1	2	ens_3	ILE	ALA	F	110 - 168
d_2	1	ens_3	ALA	GLU	M	1 - 108
d_2	2	ens_3	ILE	ALA	M	110 - 168
d_1	1	ens_4	SER	ARG	G	1 - 131
d_2	1	ens_4	SER	ARG	N	2 - 132

NCS ensembles :

ID
ens_1
ens_2
ens_3
ens_4

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.0462770044084, 0.998795090138, 0.0163342211121), (0.998788104608, 0.0459900249739, 0.0175282542571), (0.0167559230538, 0.0171255808443, -0.999712935559)	-25.4083296198, 23.0674355113, 74.074235983
2	given	(-0.0459526023685, 0.998795324, 0.0172121785647), (0.99882317927, 0.0456726845976, 0.0163175499067), (0.0155117661432, 0.0179417567986, -0.999718699672)	-25.4252386183, 23.0907489678, 74.0922512093
3	given	(-0.0435318107558, 0.998908793309, 0.0169175678539), (0.99889276115, 0.0432162626206, 0.0185904913039), (0.0178390911801, 0.0177081138148, -0.999684044852)	-25.4487413944, 23.1336362245, 74.0527341114
4	given	(-0.0433439465759, 0.998907463909, 0.0174694259257), (0.998937167686, 0.0430575602508, 0.0164493623219), (0.0156791999405, 0.018163839137, -0.999712077369)	-25.5982310174, 23.1841765021, 74.0650817155

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Components

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Methane monooxygenase ... , 4 types, 8 molecules AEBFCGDH

#1: Protein	Methane monooxygenase component A alpha chain Mass: 58971.008 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methylosinus trichosporium OB3b (bacteria) Gene: CQW49_12480 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2D2D5X0
#2: Protein	Methane monooxygenase beta chain Mass: 44948.941 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methylosinus trichosporium OB3b (bacteria) Gene: CQW49_12475 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2D2D5X7
#3: Protein	Methane monooxygenase gamma chain Mass: 19313.203 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methylosinus trichosporium OB3b (bacteria) Gene: CQW49_12465 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2D2D0T0
#4: Protein	Methane monooxygenase regulatory protein B Mass: 14801.671 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methylosinus trichosporium OB3b (bacteria) Gene: CQW49_12470 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2D2D0T8

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Non-polymers , 5 types, 2299 molecules

#5: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#6: Chemical	ChemComp-BEZ / BENZOIC ACID Mass: 122.121 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₇H₆O₂
#7: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₂H₆O₂
#8: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2281 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.94 Å³/Da / Density % sol: 58.14 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: TACSIMATE AND PEG3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.979 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jun 14, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 2.08→105.62 Å / Num. obs: 193713 / % possible obs: 99.2 % / Redundancy: 5 % / B_iso Wilson estimate: 29.47 Å² / CC_1/2: 0.99 / R_merge(I) obs: 0.164 / Net I/σ(I): 7.5
Reflection shell	Resolution: 2.08→2.12 Å / R_merge(I) obs: 1.289 / Mean I/σ(I) obs: 1.3 / Num. unique obs: 9550 / CC_1/2: 0.558

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Processing

Software

Name	Version	Classification
PHENIX	1.18rc6_3830	refinement
XDS		data reduction
XDS		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: 6VK5

6vk5

Resolution: 2.08→86.33 Å / SU ML: 0.2551 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.9991

	R_factor	Num. reflection	% reflection
R_free	0.2122	9526	4.92 %
R_work	0.182	-	-
obs	0.1835	193571	99.09 %

Solvent computation

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

Displacement parameters

B_iso mean: 32.15 Å²

Refinement step

Cycle: LAST / Resolution: 2.08→86.33 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19451	0	67	2281	21799

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0028	20064
X-RAY DIFFRACTION	f_angle_d	0.5456	27219
X-RAY DIFFRACTION	f_chiral_restr	0.1692	2851
X-RAY DIFFRACTION	f_plane_restr	0.0033	3513
X-RAY DIFFRACTION	f_dihedral_angle_d	17.89	7201

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	0.348291726096
ens_2	d_2	E	X-RAY DIFFRACTION	Torsion NCS	0.357280781637
ens_3	d_2	F	X-RAY DIFFRACTION	Torsion NCS	0.32204585141
ens_4	d_2	G	X-RAY DIFFRACTION	Torsion NCS	0.579663576756

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 (%)
2.08-2.1	0.3248	280	0.3252	6114	X-RAY DIFFRACTION	99.25
2.1-2.13	0.3053	297	0.2923	6083	X-RAY DIFFRACTION	99.44
2.13-2.15	0.3158	329	0.2906	6122	X-RAY DIFFRACTION	99.35
2.15-2.18	0.2815	309	0.2777	6074	X-RAY DIFFRACTION	99.49
2.18-2.21	0.2948	276	0.2656	6129	X-RAY DIFFRACTION	99.39
2.21-2.24	0.2947	334	0.2586	6082	X-RAY DIFFRACTION	99.38
2.24-2.27	0.2913	340	0.2579	6085	X-RAY DIFFRACTION	99.37
2.27-2.31	0.2851	292	0.2347	5997	X-RAY DIFFRACTION	97.56
2.31-2.34	0.2658	310	0.2235	6109	X-RAY DIFFRACTION	99.55
2.34-2.38	0.26	331	0.2195	6121	X-RAY DIFFRACTION	99.75
2.38-2.42	0.2351	347	0.2162	6096	X-RAY DIFFRACTION	99.77
2.42-2.47	0.2394	296	0.1924	6144	X-RAY DIFFRACTION	99.88
2.47-2.51	0.2435	330	0.1989	6135	X-RAY DIFFRACTION	99.63
2.51-2.56	0.2328	327	0.1879	6129	X-RAY DIFFRACTION	99.65
2.56-2.62	0.2232	319	0.1829	6120	X-RAY DIFFRACTION	99.57
2.62-2.68	0.2077	317	0.1786	6160	X-RAY DIFFRACTION	99.77
2.68-2.75	0.2147	308	0.1795	6111	X-RAY DIFFRACTION	99.67
2.75-2.82	0.2145	316	0.1802	6154	X-RAY DIFFRACTION	99.58
2.82-2.91	0.2313	342	0.1789	6136	X-RAY DIFFRACTION	99.45
2.91-3	0.2253	315	0.1842	6013	X-RAY DIFFRACTION	97.1
3-3.11	0.2202	355	0.1821	6121	X-RAY DIFFRACTION	99.33
3.11-3.23	0.2219	335	0.1744	6097	X-RAY DIFFRACTION	99.41
3.23-3.38	0.1901	296	0.1792	6173	X-RAY DIFFRACTION	99.23
3.38-3.56	0.1973	294	0.1744	6219	X-RAY DIFFRACTION	99.22
3.56-3.78	0.1956	327	0.1709	6179	X-RAY DIFFRACTION	98.95
3.78-4.07	0.1948	309	0.1625	6182	X-RAY DIFFRACTION	99.05
4.07-4.48	0.172	326	0.1464	5973	X-RAY DIFFRACTION	95.88
4.48-5.13	0.1665	293	0.1339	6276	X-RAY DIFFRACTION	98.77
5.13-6.46	0.1876	325	0.1468	6308	X-RAY DIFFRACTION	99.46
6.46-86.33	0.1529	351	0.1501	6403	X-RAY DIFFRACTION	96.94

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	3.21817735549	-0.570983682505	-3.41999356828	0.592041046197	0.826632540399	5.42787467929	-0.0880347164415	-0.153824054497	-0.377065824541	0.06195274723	-0.0232693086139	0.0161405370619	0.309043236757	0.0299430051459	0.161316348848	0.344536652529	0.00934428387912	-0.0692527602072	0.187633472806	0.0606850472356	0.289864739737	-0.617123031816	-5.81910080148	37.3140639086
2	0.80614754285	-0.187322014373	-0.632439181043	0.0870174610358	0.231293764872	1.41505435976	-0.0719894671682	0.00751934494698	-0.149919726375	0.139756942052	0.0107689002512	0.0541880767249	0.21502783698	0.0265021797906	0.0712097118671	0.202053034507	0.012827904649	-0.015069751571	0.214841840749	-0.00919060316038	0.200653319278	10.8448377643	15.990902871	31.3589799262
3	0.385998120665	0.231118184631	-0.0159376849034	0.364310083834	0.0608626497766	0.715873277832	0.0148495064205	0.0163023097375	-0.0997735528911	-0.021367495406	0.000976185119576	-0.0749171485851	0.0817653108682	0.0798415233201	-0.0151661888608	0.219005174787	0.0267641528456	0.00124479465019	0.225432206046	-0.00833500602576	0.191656534122	20.0319062137	16.2766595087	22.6905090389
4	0.461302729763	0.0848716724853	-0.128147634566	0.45773458106	0.0742008852444	0.470489315939	0.00555613400219	0.0142290468551	-0.0150586040754	-0.0088100306536	0.0232421199357	-0.0560903700563	-0.00137053748307	0.0990719814191	-0.0257172351303	0.215746355227	0.0134864956459	0.0160524136369	0.238210099701	-0.0124001666372	0.196058344488	33.3706360601	26.1248144053	11.2961448629
5	3.19226833816	0.519528063716	2.18614518941	1.80761830943	0.728609555892	5.15277419341	0.0467636127227	0.0235968163116	0.109995545181	0.116415349086	-0.0464401736314	-0.104651168893	-0.203387776936	0.194552526015	0.057638873925	0.187547647236	0.00620195524507	0.051147651472	0.174643847152	-0.0275284678372	0.184441649712	21.8098043781	41.054690047	29.8328382273
6	0.291586449267	0.0172396948425	-0.0422635083009	0.243161641638	-0.00671283973385	0.462850087696	-0.00579649660118	0.0669379481782	-0.0678135788437	-0.0397945088305	0.035223407595	0.0453913675324	0.127302132483	-0.0644179229068	-0.0240703952764	0.295852100615	-0.00566442475525	-0.0253178159143	0.237464377621	-0.0144399386789	0.232928008632	-4.27834972072	3.15379891735	21.1127024659
7	6.50952676882	3.12001683362	-3.47026597997	5.98568919606	-0.507834975574	4.49941330433	-0.0905962996039	0.257054347252	-0.0635421252311	-0.053955738294	0.0861096861432	0.484520874604	0.231533605942	-0.698328271183	0.0114439470144	0.219298933931	-0.0309343490658	-0.0642610333716	0.290861985304	-0.0115258789734	0.255741181752	-24.724652916	-6.40177251884	20.4989978331
8	4.11756763874	2.74183350955	-1.81264117753	3.39704701772	-4.43941177327	7.48206612618	-0.339144783662	0.569254314235	-0.0517645348656	-0.72338438448	0.489790098103	0.475577408067	0.779612264315	-0.673151958217	-0.213444280706	0.347410759841	-0.063760608876	-0.0259941429506	0.328560745829	-0.0740372619087	0.316426031365	-20.5112431699	-7.48617909587	10.6697463696
9	8.63554667209	-0.9414383877	1.14794922044	8.59003244698	2.62517292175	2.68786246841	-0.368390037522	1.02646093491	0.0393816853331	-0.503156899977	0.0938473231878	0.288532713826	-0.661665169375	0.0463115422258	0.259278048379	0.410972146275	0.000938295093785	-0.00477548226346	0.371633439729	-0.0159314674746	0.146740188774	19.0350734366	23.6936377286	-9.69480256759
10	7.31482521436	6.69812032682	5.42222474096	7.09829808612	4.78179695854	4.67593054634	-0.405619335793	0.966442408108	-0.11870143579	-0.686495772495	0.51735259554	-0.0840528531554	-0.225154486725	0.286025923174	-0.0817241139564	0.415019768921	0.00265647421363	-0.0204049625	0.508533636391	-0.0610081610765	0.23463297127	10.2080956874	11.7873187816	-16.2895024805
11	5.60231372294	1.47819564478	0.188691826481	0.953171590409	-0.722316622667	1.24131695258	0.0168260731438	0.531723388408	-0.473890881474	-0.247100448487	0.115796370419	-0.161602091753	0.144790341916	0.18099465726	-0.138441425867	0.37072105677	0.0365243257975	0.0200006992136	0.302061208916	-0.0611193404991	0.248800791968	18.9821751289	4.27751120727	-11.0640890652
12	5.97244158997	1.93942982445	-3.94930112136	3.45726245099	-2.27408964961	3.09638844031	-0.194294558896	0.351976528447	0.0178404599926	-0.239287981886	0.314219931004	0.050724111516	0.431946029705	-0.227699172323	-0.110737423072	0.348191001738	0.0527648478235	-0.033954637715	0.276666642546	-0.0235256034574	0.183291304375	6.76842267732	6.20353844725	-8.08691285442
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49	3.4374021096	0.285696124767	4.44603590483	6.54269291223	1.77242787005	7.68750380416	0.127251886331	1.54787426517	0.725495587315	-1.48199944025	-0.230683244496	0.225004072365	-0.0756996612669	1.17253615658	0.145178153442	0.55373573944	-0.0409362923246	-0.00175725183228	0.532597540776	0.0690317847419	0.382931470323	-6.25606341531	61.5425603669	30.5518826645
50	3.70420337449	1.81776352179	1.03295273091	1.13708438026	0.800109462231	1.06908097627	-0.256874060442	0.0464159429307	0.324224230031	-0.254302782972	0.155988374623	0.230075031199	-0.301276620854	-0.0684277602396	0.106852547312	0.523014295488	0.0137154386114	-0.0251463384468	0.246342064336	0.0738191016999	0.393481132011	-9.20323535816	69.4133696047	42.2281188047
51	7.99663707524	-5.73274494124	0.838509497649	4.35650394836	0.258239196434	3.29539416197	0.136015622957	0.459282179448	-0.00227247132381	-0.1871049664	0.064320552779	-0.0242768828724	-0.084979033484	0.357142956261	-0.193901411166	0.428084632496	-0.106081056092	0.0625457046555	0.362254518808	0.00420800266459	0.375287845274	-3.86254196741	43.6945543508	28.7330862334
52	8.21524706643	1.41234550646	3.72671756788	8.96028153475	-2.28618641253	3.11317490117	0.164471859755	1.53977143686	-0.196481773459	-1.90526450163	-0.146914367739	0.436790472525	0.201031408482	-0.745752143078	-0.0405794728045	0.658244036791	0.0173683742965	-0.0681332617253	0.805048853719	-0.0994029474978	0.306964260915	-8.43791179885	49.316188434	19.377952089
53	4.91270081493	-0.537261189218	0.502849138304	2.02641827978	-0.198894380708	2.24478026168	-0.0946727162761	0.46080876849	0.0209180145766	-0.451486559955	-0.0321907734805	0.15621656534	0.0293154022529	-0.0835252512768	0.139049380985	0.443496361539	-0.0289690999136	-0.00169739054153	0.332195253499	0.0245988620538	0.248919753744	-5.46620443748	52.8607217762	29.9445009317
54	5.91194681012	-6.74266703853	-5.80810083595	7.70314062712	6.62508795411	5.7042925296	0.404951724513	1.81319057461	-0.426781393895	-1.12765195322	-1.25518244115	0.77531114679	-0.275529158498	-1.04797199286	0.871796021183	0.543020130381	0.0261830665716	-0.0185305884504	0.56225580828	-0.0839631648095	0.410232022704	-10.7895818287	39.6474813043	21.8745519449
55	2.01253462018	-1.66830902515	0.602922380454	4.67108737905	-0.00358896551482	0.254074282586	-0.226238710259	-0.0733211115199	-0.504970595576	0.539026455251	-0.0390568550218	0.405337188685	0.0407771764894	-0.224021656117	0.245083588141	0.649026830295	-0.0851732088898	0.171975776855	0.43872688435	-0.0411189422797	0.377838424658	-9.94619863308	36.3991304929	31.1264038904
56	1.97717779123	1.05684102002	4.22074039331	5.78848570111	2.95635485879	9.10389215524	-0.200856119712	1.57472029355	-1.71269519306	0.456266551416	0.711641003461	0.0273792047103	1.66690161317	0.302578450958	-0.443730095327	0.517319044891	-0.0438525175369	0.150020057763	0.621446757201	-0.271719822007	0.711977189054	-20.8016681183	44.1614806858	32.082747365
57	6.84003617557	-3.74857820915	-0.434509552239	6.55779545019	1.08565524655	7.81075116754	0.0842673941992	0.872071247218	-1.13977649006	-0.621515432574	-0.205320101238	1.22282135846	0.627620011067	-0.707768832521	0.219141275737	0.449523847591	0.01649104243	-0.018915519778	0.549491563319	-0.181650793572	0.490772980639	-17.8161225737	42.5562688791	27.8592389902
58	2.43795648993	-1.05718054457	3.51098703272	3.01830701443	-4.44234293992	8.95273953216	0.449065707835	1.42762685344	-0.985807024264	-2.0143274259	0.00161964145115	0.843294330014	1.21845675504	-0.965035020864	-0.445826269333	0.667062797414	-0.05267457561	-0.105033653086	0.582919370623	-0.0437549562488	0.556951125993	-28.2796824145	51.9076913788	32.9472767957

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 12 through 45 )	A	A	12 - 45	1 - 34
2	2	chain 'A' and (resid 46 through 96 )	A	A	46 - 96	35 - 86
3	3	chain 'A' and (resid 97 through 292 )	A	A	97 - 292	87 - 283
4	4	chain 'A' and (resid 293 through 526 )	A	A	293 - 526	284 - 517
5	5	chain 'B' and (resid 4 through 36 )	B	E	4 - 36	1 - 33
6	6	chain 'B' and (resid 37 through 344 )	B	E	37 - 344	34 - 341
7	7	chain 'B' and (resid 345 through 371 )	B	E	345 - 371	342 - 368
8	8	chain 'B' and (resid 372 through 395 )	B	E	372 - 395	369 - 392
9	9	chain 'C' and (resid 2 through 10 )	C	F	2 - 10	1 - 9
10	10	chain 'C' and (resid 11 through 25 )	C	F	11 - 25	10 - 24
11	11	chain 'C' and (resid 26 through 53 )	C	F	26 - 53	25 - 52
12	12	chain 'C' and (resid 54 through 72 )	C	F	54 - 72	53 - 71
13	13	chain 'C' and (resid 73 through 87 )	C	F	73 - 87	72 - 86
14	14	chain 'C' and (resid 88 through 104 )	C	F	88 - 104	87 - 103
15	15	chain 'C' and (resid 105 through 144 )	C	F	105 - 144	104 - 143
16	16	chain 'C' and (resid 145 through 152 )	C	F	145 - 152	144 - 151
17	17	chain 'C' and (resid 153 through 169 )	C	F	153 - 169	152 - 168
18	18	chain 'D' and (resid 3 through 16 )	D	G	3 - 16	1 - 14
19	19	chain 'D' and (resid 17 through 36 )	D	G	17 - 36	15 - 34
20	20	chain 'D' and (resid 37 through 45 )	D	G	37 - 45	35 - 43
21	21	chain 'D' and (resid 46 through 54 )	D	G	46 - 54	44 - 52
22	22	chain 'D' and (resid 55 through 63 )	D	G	55 - 63	53 - 61
23	23	chain 'D' and (resid 64 through 82 )	D	G	64 - 82	62 - 80
24	24	chain 'D' and (resid 83 through 95 )	D	G	83 - 95	81 - 93
25	25	chain 'D' and (resid 96 through 112 )	D	G	96 - 112	94 - 110
26	26	chain 'D' and (resid 113 through 118 )	D	G	113 - 118	111 - 116
27	27	chain 'D' and (resid 119 through 125 )	D	G	119 - 125	117 - 123
28	28	chain 'D' and (resid 126 through 134 )	D	G	126 - 134	124 - 132
29	29	chain 'E' and (resid 12 through 45 )	E	H	12 - 45	1 - 34
30	30	chain 'E' and (resid 46 through 96 )	E	H	46 - 96	35 - 85
31	31	chain 'E' and (resid 97 through 292 )	E	H	97 - 292	86 - 282
32	32	chain 'E' and (resid 293 through 526 )	E	H	293 - 526	283 - 516
33	33	chain 'F' and (resid 4 through 36 )	F	L	4 - 36	1 - 33
34	34	chain 'F' and (resid 37 through 66 )	F	L	37 - 66	34 - 63
35	35	chain 'F' and (resid 67 through 312 )	F	L	67 - 312	64 - 309
36	36	chain 'F' and (resid 313 through 344 )	F	L	313 - 344	310 - 341
37	37	chain 'F' and (resid 345 through 395 )	F	L	345 - 395	342 - 392
38	38	chain 'G' and (resid 2 through 10 )	G	M	2 - 10	1 - 9
39	39	chain 'G' and (resid 11 through 25 )	G	M	11 - 25	10 - 24
40	40	chain 'G' and (resid 26 through 40 )	G	M	26 - 40	25 - 39
41	41	chain 'G' and (resid 41 through 53 )	G	M	41 - 53	40 - 52
42	42	chain 'G' and (resid 54 through 87 )	G	M	54 - 87	53 - 86
43	43	chain 'G' and (resid 88 through 104 )	G	M	88 - 104	87 - 103
44	44	chain 'G' and (resid 105 through 125 )	G	M	105 - 125	104 - 124
45	45	chain 'G' and (resid 126 through 144 )	G	M	126 - 144	125 - 143
46	46	chain 'G' and (resid 145 through 152 )	G	M	145 - 152	144 - 151
47	47	chain 'G' and (resid 153 through 160 )	G	M	153 - 160	152 - 159
48	48	chain 'G' and (resid 161 through 169 )	G	M	161 - 169	160 - 168
49	49	chain 'H' and (resid 2 through 10 )	H	N	2 - 10	1 - 9
50	50	chain 'H' and (resid 11 through 36 )	H	N	11 - 36	10 - 35
51	51	chain 'H' and (resid 37 through 54 )	H	N	37 - 54	36 - 53
52	52	chain 'H' and (resid 55 through 63 )	H	N	55 - 63	54 - 62
53	53	chain 'H' and (resid 64 through 82 )	H	N	64 - 82	63 - 81
54	54	chain 'H' and (resid 83 through 95 )	H	N	83 - 95	82 - 94
55	55	chain 'H' and (resid 96 through 112 )	H	N	96 - 112	95 - 111
56	56	chain 'H' and (resid 113 through 118 )	H	N	113 - 118	112 - 117
57	57	chain 'H' and (resid 119 through 125 )	H	N	119 - 125	118 - 124
58	58	chain 'H' and (resid 126 through 133 )	H	N	126 - 133	125 - 132

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