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- PDB-8u3n: Structure of P450Blt from Micromonospora sp. MW-13 -

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Open data

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Basic information

Entry

Database: PDB / ID: 8u3n

Title

Structure of P450Blt from Micromonospora sp. MW-13

Components

Cytochrome P450-SU1

Keywords

OXIDOREDUCTASE / biarylitide / crosslink

Function / homology

Function and homology information

Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / iron ion binding / heme binding
Similarity search - Function

Biological species

Micromonospora sp. MW-13 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.15 Å

Authors

Hansen, M.H. / Cryle, M.J. / Zhao, Y.

Funding support

Australia, 2items

Citation

Journal: Acs Catalysis / Year: 2024
Title: Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis
Authors: Hansen, M.H. / Keto, A. / Treisman, M. / Sasi, V.M. / Coe, L. / Zhao, Y. / Padva, L. / Hess, C. / Leichthammer, V. / Machell, D.L. / Schittenhelm, R.B. / Jackson, C.J. / Tailhades, J. / ...

History

Deposition	Sep 8, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 10, 2024	Provider: repository / Type: Initial release

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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	8u3n.cif.gz	791.8 KB	Display	PDBx/mmCIF format
PDB format	pdb8u3n.ent.gz	553.8 KB	Display	PDB format
PDBx/mmJSON format	8u3n.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8u3n_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	8u3n_full_validation.pdf.gz	1.5 MB	Display
Data in XML	8u3n_validation.xml.gz	45.8 KB	Display
Data in CIF	8u3n_validation.cif.gz	64 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u3/8u3n ftp://data.pdbj.org/pub/pdb/validation_reports/u3/8u3n	HTTPS FTP

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Related structure data

Related structure data	8u2mC 8ukzC C: citing same article (ref.)
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
Related items in Molecule of the Month	#82 - Oct 2006 Cytochrome p450 similarity (1) #198 - Jun 2016 Beta-galactosidase similarity (1) #75 - Mar 2006 Tissue Factor similarity (1) #77 - May 2006 Glucose Oxidase similarity (1) #190 - Oct 2015 Two-component Systems similarity (1)

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Assembly

Deposited unit

A: Cytochrome P450-SU1

B: Cytochrome P450-SU1

C: Cytochrome P450-SU1

hetero molecules

138 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Cytochrome P450-SU1

hetero molecules

defined by author
46.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Cytochrome P450-SU1

hetero molecules

defined by author
46.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Cytochrome P450-SU1

hetero molecules

defined by author
46.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	61.078, 95.748, 105.217
Angle α, β, γ (deg.)	90.000, 92.630, 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	Details
d_1	ens_1	(chain "A" and (resid 14 through 32 or resid 34...
d_2	ens_1	(chain "B" and (resid 14 through 32 or resid 34...
d_3	ens_1	(chain "C" and (resid 14 through 32 or resid 34...

NCS domain segments:

Ens-ID: ens_1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	1	TYR	TYR	LEU	LEU	A	A	14 - 32	35 - 53
d_1	2	GLU	GLU	ARG	ARG	A	A	34 - 95	55 - 116
d_1	3	LEU	LEU	GLY	GLY	A	A	97 - 127	118 - 148
d_1	4	PRO	PRO	GLN	GLN	A	A	129 - 163	150 - 184
d_1	5	SER	SER	VAL	VAL	A	A	165 - 169	186 - 190
d_1	6	SER	SER	ALA	ALA	A	A	171 - 215	192 - 236
d_1	7	HIS	HIS	ASP	ASP	A	A	254 - 267	275 - 288
d_1	8	ALA	ALA	VAL	VAL	A	A	269 - 294	290 - 315
d_1	9	GLN	GLN	GLY	GLY	A	A	297 - 338	318 - 359
d_1	10	GLY	GLY	LEU	LEU	A	A	340 - 366	361 - 387
d_1	11	LEU	LEU	ARG	ARG	A	A	368 - 393	389 - 414
d_1	12	HEM	HEM	HEM	HEM	A	D	401
d_2	1	TYR	TYR	LEU	LEU	B	B	14 - 32	35 - 53
d_2	2	GLU	GLU	ARG	ARG	B	B	34 - 95	55 - 116
d_2	3	LEU	LEU	GLY	GLY	B	B	97 - 127	118 - 148
d_2	4	PRO	PRO	GLN	GLN	B	B	129 - 163	150 - 184
d_2	5	SER	SER	VAL	VAL	B	B	165 - 169	186 - 190
d_2	6	SER	SER	ALA	ALA	B	B	171 - 215	192 - 236
d_2	7	HIS	HIS	ASP	ASP	B	B	254 - 267	275 - 288
d_2	8	ALA	ALA	VAL	VAL	B	B	269 - 294	290 - 315
d_2	9	GLN	GLN	GLY	GLY	B	B	297 - 338	318 - 359
d_2	10	GLY	GLY	LEU	LEU	B	B	340 - 366	361 - 387
d_2	11	LEU	LEU	ARG	ARG	B	B	368 - 393	389 - 414
d_2	12	HEM	HEM	HEM	HEM	B	G	401
d_3	1	TYR	TYR	LEU	LEU	C	C	14 - 32	35 - 53
d_3	2	GLU	GLU	ARG	ARG	C	C	34 - 95	55 - 116
d_3	3	LEU	LEU	GLY	GLY	C	C	97 - 127	118 - 148
d_3	4	PRO	PRO	GLN	GLN	C	C	129 - 163	150 - 184
d_3	5	SER	SER	VAL	VAL	C	C	165 - 169	186 - 190
d_3	6	SER	SER	ALA	ALA	C	C	171 - 215	192 - 236
d_3	7	HIS	HIS	ASP	ASP	C	C	254 - 267	275 - 288
d_3	8	ALA	ALA	GLY	GLY	C	C	269 - 338	290 - 359
d_3	9	GLY	GLY	LEU	LEU	C	C	340 - 366	361 - 387
d_3	10	LEU	LEU	ARG	ARG	C	C	368 - 393	389 - 414
d_3	11	HEM	HEM	HEM	HEM	C	L	401

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.524318461955, -0.839114474557, 0.144834557483), (-0.84533132249, -0.533394938752, -0.0300798026922), (0.102494417749, -0.106661792136, -0.9889985624)	-50.0648474065, -85.2518398806, -70.3345993397
2	given	(-0.449860496459, -0.893085315345, -0.00491459465848), (0.890676703228, -0.449038659313, 0.0711287056625), (-0.0657308455232, 0.0276206798737, 0.997455038581)	-94.4647065985, -11.1408267315, 34.8106838165

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Components

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Protein / Sugars , 2 types, 6 molecules ABC

#1: Protein

Cytochrome P450-SU1

Mass: 45275.223 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Micromonospora sp. MW-13 (bacteria) / Gene: C5N14_21030 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A3E2YLT4

#3: Sugar

ChemComp-BGC / beta-D-glucopyranose / beta-D-glucose / D-glucose / glucose

Type: D-saccharide, beta linking / Mass: 180.156 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₆H₁₂O₆

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Non-polymers , 4 types, 357 molecules

#2: Chemical	ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME Mass: 616.487 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: K
#5: Chemical	ChemComp-SCN / THIOCYANATE ION Mass: 58.082 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: CNS
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 349 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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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: 2.26 Å³/Da / Density % sol: 45.64 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 0.1M Bis-Tris pH 7, 22% PEG3350, 0.05 KSCN

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95365 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 7, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.95365 Å / Relative weight: 1
Reflection	Resolution: 2.15→47.87 Å / Num. obs: 65730 / % possible obs: 99.64 % / Redundancy: 2 % / B_iso Wilson estimate: 34.21 Å² / CC_1/2: 0.994 / CC star: 0.999 / R_merge(I) obs: 0.0615 / Net I/σ(I): 5.63
Reflection shell	Resolution: 2.15→2.227 Å / R_merge(I) obs: 0.3549 / Mean I/σ(I) obs: 0.98 / Num. unique obs: 6446 / CC_1/2: 0.662 / CC star: 0.893

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.15→47.87 Å / SU ML: 0.2832 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.4827
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2356	1994	3.03 %
R_work	0.1938	63709	-
obs	0.1951	65703	99.1 %

Solvent computation

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

Displacement parameters

B_iso mean: 49.38 Å²

Refinement step

Cycle: LAST / Resolution: 2.15→47.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8645	0	174	349	9168

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0092	9081
X-RAY DIFFRACTION	f_angle_d	1.0838	12436
X-RAY DIFFRACTION	f_chiral_restr	0.0701	1393
X-RAY DIFFRACTION	f_plane_restr	0.011	1651
X-RAY DIFFRACTION	f_dihedral_angle_d	13.2137	3311

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	A	X-RAY DIFFRACTION	Torsion NCS	0.731876982792
ens_1	d_3	A	A	X-RAY DIFFRACTION	Torsion NCS	0.640198996749

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 (%)
2.15-2.2	0.314	125	0.2759	4013	X-RAY DIFFRACTION	88.02
2.2-2.26	0.3035	141	0.2574	4600	X-RAY DIFFRACTION	99.96
2.26-2.32	0.2763	147	0.2502	4531	X-RAY DIFFRACTION	99.94
2.32-2.4	0.2883	142	0.2422	4566	X-RAY DIFFRACTION	100
2.4-2.49	0.291	142	0.2403	4579	X-RAY DIFFRACTION	100
2.49-2.58	0.2878	152	0.2261	4595	X-RAY DIFFRACTION	100
2.58-2.7	0.2738	133	0.2145	4575	X-RAY DIFFRACTION	100
2.7-2.84	0.2859	155	0.2175	4576	X-RAY DIFFRACTION	100
2.84-3.02	0.2436	136	0.2192	4581	X-RAY DIFFRACTION	100
3.02-3.26	0.2365	143	0.2078	4583	X-RAY DIFFRACTION	99.94
3.26-3.58	0.2488	142	0.1842	4606	X-RAY DIFFRACTION	99.77
3.58-4.1	0.1919	148	0.1625	4589	X-RAY DIFFRACTION	99.89
4.1-5.17	0.1804	143	0.1492	4627	X-RAY DIFFRACTION	99.9
5.17-47.87	0.2166	145	0.1718	4688	X-RAY DIFFRACTION	99.88

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	3.32004304877	-0.788911188257	-2.72432362213	8.58980287832	-0.476631932122	2.85625545554	-0.0819380026112	-0.380686013292	0.24511911604	0.997968428774	0.302166477556	-0.051251325187	0.0449004972562	0.957913011865	-0.117441059772	0.352466651372	-0.0176642723626	-0.0585778476968	0.505973376354	-0.0919817980553	0.249008836108	-11.6320300026	-17.7017849717	-19.83747152
2	4.62641396815	-5.56537279007	-5.91645910511	7.66089609305	5.70093170601	9.63324613545	0.761194906664	0.230427841464	0.0473061943585	-0.150278950979	0.424319057217	-0.970155144644	0.0310917225374	2.68558549789	-0.991610982766	0.499448630634	0.12812875369	-0.096737824352	0.979186496546	-0.155385541482	0.402487894067	-7.85683051603	-22.5501748075	-28.0030828489
3	3.38054969836	1.50934820235	-0.971644089668	2.31984274705	1.03545060886	5.7447705429	0.458834011296	-0.275314479018	-0.0366953295331	0.668828712142	-0.0396131275827	-0.298799933496	0.692020719368	1.51618650818	-0.452633763537	0.48235017864	0.222069948896	-0.0974193123972	0.787790285151	-0.1980555185	0.440772749178	-9.39214630896	-32.1866786494	-24.5719737154
4	5.04565149269	-0.120271839747	-0.47970106406	2.90342493246	-0.614803328616	0.210873299146	-0.0102966347994	-0.452532191769	-0.341763320399	0.097813292502	0.22216108362	0.246434107741	1.03337151818	0.538511269142	-0.120201521667	0.870239435764	0.170939183341	-0.143047138618	0.352580246894	0.00169270918379	0.359508418178	-26.5889162244	-41.6704848102	-22.0142924031
5	8.87396317118	-5.42058461214	-1.186000935	3.67199234526	-0.358571050127	3.47077546897	0.630291500983	-0.336292308395	-1.14850083043	1.44203177173	-0.992798515112	0.22332290638	0.952072778671	0.461959516638	0.467699597061	0.745978939041	-0.0482700898177	-0.168863715175	0.342045566189	0.061332655393	0.553835932904	-36.9524250537	-40.7114353121	-27.6752244953
6	2.66349031792	1.0625646824	1.54072236115	9.53472199323	0.538899922062	3.78679916194	-0.0634311222425	-0.117485637698	0.22862207872	0.226782704292	-0.220004517466	0.736465864114	-0.0152833438307	-0.216896723812	0.275239743123	0.218251482401	-0.00677622379564	0.0132412260315	0.270022447386	-0.0584185274799	0.416844803356	-43.7476334278	-17.5801005442	-31.0168428782
7	9.15127805968	-4.38941377885	2.01395048512	7.24027125098	-3.39976185244	2.84037323379	-0.350739347468	-0.228780036293	0.638752609026	0.382963295485	0.260304423349	1.12967221702	-1.29909878677	-0.0638047197	0.070588723157	0.528766690993	-0.00233994959493	-0.0403510101073	0.377813887594	-0.111863801948	0.518067433255	-32.101932281	0.572572818181	-20.823554588
8	5.98009375587	1.91236041906	-0.0279321886785	3.87824383606	-2.24469032284	5.99843950944	-0.0129472618454	-0.467551650748	0.64979131951	0.47070551511	-0.178094564415	0.629685641234	-0.449662824734	-0.114376399581	0.159114332386	0.295301851664	0.0424730136381	0.0237417679948	0.242451332547	-0.119866765855	0.381288061009	-40.6819948237	-15.3083177276	-22.512768461
9	6.1587515762	-3.09509224082	4.17582429142	6.82236202633	-2.69488081499	8.33161390318	-0.380537840924	-1.03426131075	0.37966466917	1.43352527305	0.238739034179	0.444862506703	-0.388071768774	-0.557354921629	0.158021985937	0.476594856413	0.0105742156914	0.0940268180827	0.426264841894	-0.0593675590167	0.295662899872	-35.3768415252	-18.1400214784	-12.3141005318
10	8.51860290091	-4.79475308643	2.8973063331	4.24072019683	0.313839655069	3.40788161647	-0.429525993965	-1.10866783784	0.230258948596	-0.371300639647	0.610879088825	-0.164792805189	0.309415861363	-0.705664850829	-0.215281417586	0.546366209465	0.0222085399475	-0.044675029952	0.489160314066	-0.0220405725932	0.373408930692	-22.1142826604	-25.2149136975	-9.4285007109
11	4.02592335737	-0.534327223173	6.08557637384	9.64244730948	-3.25980592536	9.8488705058	0.123770590452	-1.1478707298	0.499089772337	0.860790368729	0.200843882783	-0.304612553385	-1.09401599994	-1.08557690546	-0.28579199952	0.65047391984	0.00437540136126	0.056411391461	0.585488937493	-0.0632239283941	0.338052317355	-35.338934918	-27.3531347877	-8.54776861489
12	6.20601884641	1.40168727815	-2.62418239089	4.05552150908	0.886154662858	1.69327694219	0.272317792641	-0.485163463191	0.53778224447	0.060106062642	0.0178557095463	0.612166024568	-0.0922634372898	-1.3323188092	-0.212532809336	0.423900042626	-0.0703950396693	0.300665602011	0.814082937049	0.097525980395	0.671643750584	-49.5711985403	-27.0536204506	-16.6980819629
13	4.10937893881	2.65078682694	-0.432856536563	6.47279239421	-1.72400200924	4.27617254648	-0.065209876392	-0.191215311473	-0.264105344956	0.258656356152	-0.0912902520669	-0.0174222248841	0.17113226828	-0.426055096758	0.184768331337	0.235777115977	0.00424551942078	0.063774961111	0.249050576561	-0.0441921764334	0.252315456936	-37.4131116003	-25.2676966298	-22.9698577241
14	2.85816639554	0.710655280477	3.2317720912	2.95895705595	3.71590212252	6.93531421909	-0.107700436794	-0.0425773810983	-0.386692121101	-0.123474177859	-0.00984550528868	-0.185608392736	-0.490290442747	-0.324026765291	0.149707007895	0.649173290047	-0.164225291219	0.0751864704641	0.422586163775	0.0305472562392	0.515228466569	-26.9259040514	-6.1628169592	-39.3262016172
15	2.18389359713	-0.757728759763	0.618991138054	3.82379109701	-0.560943905292	2.59195641556	0.164042236566	0.190549656964	-0.183518637448	0.180091880086	0.139166496889	-0.237489024216	0.410657672833	0.932640280364	-0.20330152058	0.338154938753	0.0828400477076	-0.0836035878109	0.46523512745	-0.0709901816314	0.244271247097	-17.720115927	-27.5237320091	-31.8837971305
16	4.2129743856	4.59605067098	-5.51461835516	5.27940641938	-6.58648558755	8.39652204944	0.105645071573	0.169150323312	0.738517089168	-0.753368737271	0.319203297124	0.234613371249	0.547203174789	0.129729947469	-0.466445496696	0.423783876115	-0.0178568196954	0.0288854860649	0.318108466483	-0.0114063166529	0.409470050233	-22.1807973265	-23.7293840763	-41.4757545954
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53	8.39505870119	2.12826615924	2.34056556497	5.03186125242	-0.524494769427	2.95690735776	0.0728861517755	0.323552926622	-0.437599016983	-0.381945868377	0.055377220172	-0.143429330317	0.241984105872	-0.162534110306	-0.101751585892	0.586439001045	0.0494189290827	-0.102801346888	0.298190057807	-0.0245809165848	0.300766126937	-68.5634569074	-28.2412842485	1.44324825259
54	0.550540772299	0.833360466067	-0.563530842454	1.24594923233	-0.857831606669	0.573800665844	0.104925228566	0.155074414706	0.762206843045	-0.180444748355	0.209158448029	-0.377421936438	-0.299084105699	0.203409414476	0.46205445515	1.30599372528	-0.162418795786	-0.843947527947	-0.339320120161	0.318689735941	1.74718529949	-49.3932510736	-4.71031109033	8.98936926619
55	4.97583258814	-1.08604391775	1.21632667592	3.74266906853	-1.00740566688	1.509173309	-0.0897208930136	0.406803468246	0.453405171661	-0.103971935047	-0.122279275273	0.204501576533	-0.471642592243	0.0451475403706	0.220722638939	0.65380118032	0.0440839997527	-0.171784494266	0.337269806502	0.0430795087342	0.366539551382	-68.4156071025	-17.9472312562	-0.65716487191
56	8.27042510961	-3.589447705	4.40201875972	2.70635344978	-1.28245796754	5.77433103694	-0.365070160735	1.56978440742	0.0950794855858	-0.83833344695	-0.479911281605	0.000283509899815	-0.341899308142	-0.0539352927964	0.694488378123	0.618895045171	-0.0993992759383	-0.113745276482	0.569240024769	0.0124538504392	0.354130196394	-62.2423998245	-23.6945341269	-3.7267294988
57	7.34667287227	6.26510424252	0.652890035643	6.56322350109	-0.659448710338	3.98644990751	0.1448803711	0.789811700134	-0.756895532989	-0.501346593985	0.138054895844	0.0295730641793	0.11037269288	-0.187834582615	-0.381157282964	0.599362148976	0.0998685322027	-0.18203235346	0.355722745018	-0.0605281894524	0.481424609636	-64.8856842465	-36.0198618543	2.84281876409
58	3.62191449557	-1.71054394992	5.24443549964	2.17657421275	-2.60713846374	7.59700880545	-0.935509684511	-0.815694053048	0.546631252534	-0.176961351287	0.449087727349	0.671484118989	0.239194740671	-1.07820032262	0.511185106958	0.528313413517	-0.0601182378159	-0.0328714436362	0.732446941145	0.212167686504	0.932736519773	-83.4904844063	-32.3894404373	13.3712468443
59	5.73870956645	4.67731148755	2.57320391243	3.84276483538	2.13004425221	1.17446140302	-0.567275453052	-0.840412852519	-0.0644800883361	-0.647817980805	0.177958200142	0.369289865365	-0.0305880954857	-0.628766468733	0.382067653818	0.62355163556	0.0696712238294	-0.156185666328	0.449062158272	0.0724636696493	0.517705745793	-72.1678964546	-26.2344058103	17.2787122129
60	1.15880991933	0.71110250852	0.229643464583	5.86903453169	4.99168061219	6.31443717395	0.697111305354	0.131788798843	-0.620975649819	-1.24293645707	-0.0118884027377	1.79420508544	0.767662236047	-0.686242039387	-0.680697021145	0.761124592183	0.0916996653369	-0.220174496577	1.02600595161	0.531237319053	1.32825083493	-85.6530845652	-40.7552998878	10.8597952842

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 14:28)	A	A	14 - 28	1 - 15
2	2	(chain A and resid 29:33)	A	A	29 - 33	16 - 20
3	3	(chain A and resid 34:55)	A	A	34 - 55	21 - 42
4	4	(chain A and resid 56:88)	A	A	56 - 88	43 - 75
5	5	(chain A and resid 89:96)	A	A	89 - 96	76 - 83
6	6	(chain A and resid 97:125)	A	A	97 - 125	84 - 112
7	7	(chain A and resid 126:136)	A	A	126 - 136	113 - 123
8	8	(chain A and resid 137:154)	A	A	137 - 154	124 - 141
9	9	(chain A and resid 155:169)	A	A	155 - 169	142 - 156
10	10	(chain A and resid 170:183)	A	A	170 - 183	157 - 170
11	11	(chain A and resid 184:192)	A	A	184 - 192	171 - 179
12	12	(chain A and resid 193:205)	A	A	193 - 205	180 - 192
13	13	(chain A and resid 206:251)	A	A	206 - 251	193 - 234
14	14	(chain A and resid 252:265)	A	A	252 - 265	235 - 248
15	15	(chain A and resid 266:328)	A	A	266 - 328	249 - 311
16	16	(chain A and resid 329:335)	A	A	329 - 335	312 - 318
17	17	(chain A and resid 336:362)	A	A	336 - 362	319 - 345
18	18	(chain A and resid 363:367)	A	A	363 - 367	346 - 350
19	19	(chain A and resid 368:386)	A	A	368 - 386	351 - 369
20	20	(chain A and resid 387:393)	A	A	387 - 393	370 - 376
21	21	(chain B and resid 13:29)	B	D	13 - 29	2 - 18
22	22	(chain B and resid 30:56)	B	D	30 - 56	19 - 45
23	23	(chain B and resid 57:85)	B	D	57 - 85	46 - 74
24	24	(chain B and resid 86:102)	B	D	86 - 102	75 - 91
25	25	(chain B and resid 103:110)	B	D	103 - 110	92 - 99
26	26	(chain B and resid 111:124)	B	D	111 - 124	100 - 113
27	27	(chain B and resid 125:161)	B	D	125 - 161	114 - 150
28	28	(chain B and resid 162:182)	B	D	162 - 182	151 - 171
29	29	(chain B and resid 183:203)	B	D	183 - 203	172 - 192
30	30	(chain B and resid 204:215)	B	D	204 - 215	193 - 204
31	31	(chain B and resid 216:251)	B	D	216 - 251	205 - 240
32	32	(chain B and resid 252:265)	B	D	252 - 265	241 - 254
33	33	(chain B and resid 266:285)	B	D	266 - 285	255 - 274
34	34	(chain B and resid 286:299)	B	D	286 - 299	275 - 288
35	35	(chain B and resid 300:336)	B	D	300 - 336	289 - 325
36	36	(chain B and resid 337:354)	B	D	337 - 354	326 - 343
37	37	(chain B and resid 355:364)	B	D	355 - 364	344 - 353
38	38	(chain B and resid 365:368)	B	D	365 - 368	354 - 357
39	39	(chain B and resid 369:386)	B	D	369 - 386	358 - 375
40	40	(chain B and resid 387:393)	B	D	387 - 393	376 - 382
41	41	(chain C and resid 14:21)	C	I	14 - 21	1 - 8
42	42	(chain C and resid 22:32)	C	I	22 - 32	9 - 19
43	43	(chain C and resid 33:84)	C	I	33 - 84	20 - 71
44	44	(chain C and resid 85:97)	C	I	85 - 97	72 - 84
45	45	(chain C and resid 98:119)	C	I	98 - 119	85 - 106
46	46	(chain C and resid 120:128)	C	I	120 - 128	107 - 115
47	47	(chain C and resid 129:162)	C	I	129 - 162	116 - 149
48	48	(chain C and resid 163:183)	C	I	163 - 183	150 - 170
49	49	(chain C and resid 184:193)	C	I	184 - 193	171 - 180
50	50	(chain C and resid 194:205)	C	I	194 - 205	181 - 192
51	51	(chain C and resid 206:218)	C	I	206 - 218	193 - 205
52	52	(chain C and resid 219:249)	C	I	219 - 249	206 - 236
53	53	(chain C and resid 250:289)	C	I	250 - 289	237 - 276
54	54	(chain C and resid 290:305)	C	I	290 - 305	277 - 290
55	55	(chain C and resid 306:328)	C	I	306 - 328	291 - 313
56	56	(chain C and resid 329:337)	C	I	329 - 337	314 - 322
57	57	(chain C and resid 338:367)	C	I	338 - 367	323 - 352
58	58	(chain C and resid 368:375)	C	I	368 - 375	353 - 360
59	59	(chain C and resid 376:389)	C	I	376 - 389	361 - 374
60	60	(chain C and resid 390:393)	C	I	390 - 393	375 - 378

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