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- PDB-7jv3: Crystal structure of alkanesulfonate monooxygenase MsuD from Pseu... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7jv3

Title

Crystal structure of alkanesulfonate monooxygenase MsuD from Pseudomonas fluorescens

Components

Alkanesulfonate monooxygenase

Keywords

FLAVOPROTEIN / OXIDOREDUCTASE / TIM barrel

Function / homology

Function and homology information

alkanesulfonate monooxygenase / alkanesulfonate monooxygenase activity / alkanesulfonate catabolic process / nucleotide binding
Similarity search - Function

Biological species

Pseudomonas fluorescens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Liew, J.J.M. / Dowling, D.P.

Funding support

United States, 1items

Citation

Journal: J.Biol.Chem. / Year: 2021
Title: Structures of the alkanesulfonate monooxygenase MsuD provide insight into C-S bond cleavage, substrate scope, and an unexpected role for the tetramer.
Authors: Liew, J.J.M. / El Saudi, I.M. / Nguyen, S.V. / Wicht, D.K. / Dowling, D.P.

History

Deposition	Aug 20, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 26, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jun 9, 2021	Group: Database references / Category: citation Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Jul 7, 2021	Group: Database references / Category: citation / citation_author / Item: _citation.journal_volume / _citation_author.name
Revision 1.3	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	7jv3.cif.gz	1.2 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	7jv3_validation.pdf.gz	488.3 KB	Display	wwPDB validaton report
Full document	7jv3_full_validation.pdf.gz	501.9 KB	Display
Data in XML	7jv3_validation.xml.gz	79.2 KB	Display
Data in CIF	7jv3_validation.cif.gz	106.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jv/7jv3 ftp://data.pdbj.org/pub/pdb/validation_reports/jv/7jv3	HTTPS FTP

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Related structure data

Related structure data	7jw9C 7jybC 7k14C 7k64C 1nqkS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7jv3-2 7k14-2 7k64-2 7k64-1 7jyb-2 3c8n-d 7jyb-1 6rs1-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#78 - Jun 2006 Luciferase similarity (3)

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Assembly

Deposited unit

A: Alkanesulfonate monooxygenase

B: Alkanesulfonate monooxygenase

C: Alkanesulfonate monooxygenase

D: Alkanesulfonate monooxygenase

E: Alkanesulfonate monooxygenase

F: Alkanesulfonate monooxygenase

G: Alkanesulfonate monooxygenase

H: Alkanesulfonate monooxygenase

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

A: Alkanesulfonate monooxygenase

B: Alkanesulfonate monooxygenase

C: Alkanesulfonate monooxygenase

D: Alkanesulfonate monooxygenase

defined by author
Evidence: gel filtration, size exclusion chromatography
177 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: Alkanesulfonate monooxygenase

F: Alkanesulfonate monooxygenase

G: Alkanesulfonate monooxygenase

H: Alkanesulfonate monooxygenase

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

Unit cell

Length a, b, c (Å)	94.650, 210.050, 94.760
Angle α, β, γ (deg.)	90.000, 119.569, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 1 through 19 or (resid 20...
d_2	ens_1	(chain "B" and (resid 1 through 68 or (resid 69...
d_3	ens_1	(chain "C" and (resid 1 through 67 or (resid 68...
d_4	ens_1	(chain "D" and (resid 1 through 19 or (resid 20...
d_5	ens_1	(chain "E" and (resid 1 through 67 or (resid 68...
d_6	ens_1	(chain "F" and (resid 1 through 67 or (resid 68...
d_7	ens_1	(chain "G" and (resid 1 through 19 or (resid 20...
d_8	ens_1	(chain "H" and (resid 1 through 67 or (resid 68...

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	MET	HIS	A	2 - 248
d_1	2	ens_1	GLU	LYS	A	250 - 277
d_1	3	ens_1	TYR	LEU	A	279 - 316
d_2	1	ens_1	MET	HIS	B	2 - 248
d_2	2	ens_1	GLU	LEU	B	250 - 261
d_2	3	ens_1	GLY	LYS	B	263 - 278
d_2	4	ens_1	TYR	LEU	B	280 - 317
d_3	1	ens_1	MET	HIS	C	2 - 248
d_3	2	ens_1	GLU	LEU	C	253 - 264
d_3	3	ens_1	GLY	LYS	C	267 - 282
d_3	4	ens_1	TYR	LEU	C	284 - 321
d_4	1	ens_1	MET	HIS	D	2 - 248
d_4	2	ens_1	GLU	LEU	D	256 - 267
d_4	3	ens_1	GLY	LYS	D	270 - 285
d_4	4	ens_1	TYR	LEU	D	287 - 324
d_5	1	ens_1	MET	HIS	E	1 - 247
d_5	2	ens_1	GLU	LYS	E	249 - 276
d_5	3	ens_1	TYR	LEU	E	278 - 315
d_6	1	ens_1	MET	HIS	F	2 - 248
d_6	2	ens_1	GLU	LEU	F	253 - 264
d_6	3	ens_1	GLY	LYS	F	267 - 282
d_6	4	ens_1	TYR	LEU	F	284 - 321
d_7	1	ens_1	MET	HIS	G	2 - 248
d_7	2	ens_1	GLU	LEU	G	256 - 267
d_7	3	ens_1	GLY	LYS	G	270 - 285
d_7	4	ens_1	TYR	LEU	G	289 - 326
d_8	1	ens_1	MET	HIS	H	2 - 248
d_8	2	ens_1	GLU	LEU	H	253 - 264
d_8	3	ens_1	GLY	LYS	H	266 - 281
d_8	4	ens_1	TYR	LEU	H	283 - 320

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Components

#1: Protein	Alkanesulfonate monooxygenase / FMNH2-dependent aliphatic sulfonate monooxygenase / flavin-dependent methanesulfonate monooxygenase Mass: 44278.887 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas fluorescens (bacteria) / Strain: Pf0-1 / Gene: msuD, ssuD, Pfl01_3916 / Plasmid: pET28 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q3K9A1, alkanesulfonate monooxygenase

#1: Protein

Alkanesulfonate monooxygenase / FMNH2-dependent aliphatic sulfonate monooxygenase / flavin-dependent methanesulfonate monooxygenase

Mass: 44278.887 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas fluorescens (bacteria) / Strain: Pf0-1 / Gene: msuD, ssuD, Pfl01_3916 / Plasmid: pET28 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q3K9A1, alkanesulfonate monooxygenase

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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: 2.3 Å³/Da / Density % sol: 46.45 % / Description: Monoclinic
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: PEG 3350, sodium acetate

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 24-ID-E / Wavelength: 0.97918 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Aug 20, 2019

Radiation

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

Radiation wavelength

Wavelength: 0.97918 Å / Relative weight: 1

Reflection

Resolution: 2.8→64.79 Å / Num. obs: 75178 / % possible obs: 94.9 % / Redundancy: 4.7 % / B_iso Wilson estimate: 89.78 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.084 / R_rim(I) all: 0.095 / Χ²: 1.109 / Net I/σ(I): 12.33 / Num. measured all: 353339 / Scaling rejects: 485

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.8-2.87	3.011	0.865	1.6	16972	5857	5636	0.606	1.008	96.2
2.87-2.95	4.818	0.995	2.14	26291	5661	5457	0.607	1.116	96.4
2.95-3.04	4.666	0.759	2.66	24599	5523	5272	0.708	0.855	95.5
3.04-3.13	4.493	0.57	3.52	22692	5341	5051	0.785	0.646	94.6
3.13-3.23	5.019	0.465	4.61	25427	5217	5066	0.873	0.519	97.1
3.23-3.35	5.036	0.383	5.6	24561	5050	4877	0.907	0.428	96.6
3.35-3.47	4.97	0.278	7.66	23360	4863	4700	0.951	0.312	96.6
3.47-3.61	4.9	0.198	10.11	22146	4686	4520	0.971	0.223	96.5
3.61-3.78	4.825	0.154	12.5	20954	4519	4343	0.98	0.174	96.1
3.78-3.96	4.821	0.12	15.22	19847	4311	4117	0.986	0.136	95.5
3.96-4.17	4.742	0.096	17.22	18282	4064	3855	0.991	0.108	94.9
4.17-4.43	4.548	0.078	20.13	16486	3901	3625	0.99	0.09	92.9
4.43-4.73	4.486	0.069	22.15	15262	3654	3402	0.994	0.078	93.1
4.73-5.11	5.037	0.067	23.85	16001	3366	3177	0.994	0.075	94.4
5.11-5.6	5.043	0.066	24.12	14903	3150	2955	0.994	0.074	93.8
5.6-6.26	5.003	0.065	23.95	13093	2811	2617	0.995	0.073	93.1
6.26-7.23	5.038	0.059	26.27	11682	2519	2319	0.995	0.066	92.1
7.23-8.85	4.696	0.046	30.57	8862	2115	1887	0.997	0.052	89.2
8.85-12.52	5.186	0.036	35.78	7738	1640	1492	0.999	0.04	91
12.52-64.79	5.162	0.037	35.76	4181	929	810	0.999	0.041	87.2

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Processing

Software

Name	Version	Classification
PHENIX	1.18.2	refinement
XDS		data reduction
XSCALE		data scaling
PDB_EXTRACT	3.25	data extraction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1NQK

1nqk

Resolution: 2.8→64.79 Å / SU ML: 0.4395 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 24.1704
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2212	3756	5 %
R_work	0.1803	71397	-
obs	0.1824	75153	95.23 %

Solvent computation

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

Displacement parameters

B_iso mean: 85.26 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→64.79 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19789	0	0	0	19789

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0032	20299
X-RAY DIFFRACTION	f_angle_d	0.6068	27676
X-RAY DIFFRACTION	f_chiral_restr	0.0623	3070
X-RAY DIFFRACTION	f_plane_restr	0.0045	3603
X-RAY DIFFRACTION	f_dihedral_angle_d	21.0825	7258

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	0.420930397925
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	0.445642817174
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	0.400334130028
ens_1	d_5	A	X-RAY DIFFRACTION	Torsion NCS	0.463878935462
ens_1	d_6	A	X-RAY DIFFRACTION	Torsion NCS	0.449207320557
ens_1	d_7	A	X-RAY DIFFRACTION	Torsion NCS	0.383569106538
ens_1	d_8	A	X-RAY DIFFRACTION	Torsion NCS	0.399672923251

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 (%)
2.8-2.84	0.4232	139	0.3547	2646	X-RAY DIFFRACTION	96.23
2.84-2.87	0.3956	142	0.3432	2707	X-RAY DIFFRACTION	96.41
2.87-2.91	0.3552	138	0.3091	2608	X-RAY DIFFRACTION	96.59
2.91-2.95	0.3172	143	0.2781	2731	X-RAY DIFFRACTION	96.64
2.95-3	0.3365	139	0.263	2624	X-RAY DIFFRACTION	95.77
3-3.04	0.3113	138	0.2597	2638	X-RAY DIFFRACTION	95.1
3.04-3.09	0.2934	136	0.2458	2567	X-RAY DIFFRACTION	93.4
3.09-3.15	0.2704	143	0.2312	2728	X-RAY DIFFRACTION	97.39
3.15-3.21	0.2949	141	0.2295	2670	X-RAY DIFFRACTION	97.13
3.21-3.27	0.2836	142	0.2327	2712	X-RAY DIFFRACTION	97.14
3.27-3.33	0.2698	140	0.2286	2657	X-RAY DIFFRACTION	96.65
3.33-3.41	0.2542	142	0.226	2699	X-RAY DIFFRACTION	96.76
3.41-3.49	0.2578	141	0.2198	2673	X-RAY DIFFRACTION	96.97
3.49-3.57	0.2419	141	0.1962	2668	X-RAY DIFFRACTION	96.7
3.57-3.67	0.2192	142	0.1843	2700	X-RAY DIFFRACTION	96.24
3.67-3.78	0.2253	141	0.1781	2677	X-RAY DIFFRACTION	96.77
3.78-3.9	0.234	140	0.1706	2659	X-RAY DIFFRACTION	96.12
3.9-4.04	0.2274	139	0.1713	2654	X-RAY DIFFRACTION	95.32
4.04-4.2	0.2045	138	0.1607	2620	X-RAY DIFFRACTION	94.68
4.2-4.39	0.1734	136	0.149	2584	X-RAY DIFFRACTION	93.66
4.39-4.62	0.1705	136	0.145	2573	X-RAY DIFFRACTION	92.05
4.62-4.91	0.1703	139	0.1419	2644	X-RAY DIFFRACTION	95.37
4.91-5.29	0.203	139	0.1483	2651	X-RAY DIFFRACTION	94.26
5.29-5.82	0.2364	138	0.1648	2611	X-RAY DIFFRACTION	94.02
5.82-6.66	0.2207	136	0.1732	2596	X-RAY DIFFRACTION	93.21
6.66-8.39	0.1907	135	0.1613	2559	X-RAY DIFFRACTION	91.45
8.39-64.79	0.1964	132	0.1752	2541	X-RAY DIFFRACTION	89.49

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	2.6332320769	-1.1191010539	0.632103914078	2.66669533634	-2.1102001187	2.59973018182	0.209372533899	0.326225097473	-0.484553810223	-0.285352940518	-0.305227612747	0.33482627074	0.543222480924	0.46584951981	0.0212420543482	0.872077135291	0.0520670470147	0.0411909096176	0.726779207284	0.0428247983122	0.709265605452	8.9561672712	0.25074052279	2.80865678731
2	2.2415656066	0.178994104563	-0.596334976381	1.88750230093	-1.33801174073	3.36263123882	0.101305012117	0.377885773448	0.643652885499	-0.181571351744	-0.0953164530681	0.331844553768	-0.910877227213	-0.066004787828	-0.0680001532012	0.68980750017	0.0662422721045	-0.0397517693852	0.616921593942	-0.0453570997198	0.686411461726	-0.557972161702	3.83898717745	6.18168153853
3	0.899655520211	0.0598472431645	-0.491305040537	3.1616130089	-0.124706976347	4.20211249939	0.114117403566	-0.192945016027	0.166603980864	-0.0661598017762	0.036252591486	0.181265508028	-0.48547232081	-0.221442802637	-0.147165023951	0.762337090301	-0.00427051242157	-0.0149450324243	0.604175940188	0.00265806540929	0.770675678028	-6.27116961888	11.0110955623	9.39726221378
4	3.0843900774	0.740107568688	0.0109507051855	2.66227956887	-0.889471936121	2.36475261904	0.00106304024798	0.41305189794	0.183370338542	-0.267311314927	-0.0918758203976	0.353309023327	-0.218673926691	-0.508212180953	0.0780168192323	0.828589110596	0.177420506257	-0.0543420645376	0.840902625952	0.0120902381139	0.89586005367	-19.0216944447	12.5028888037	-0.704393308078
5	2.29117564477	-0.277489838726	1.01852131328	0.933489345251	-1.432395845	2.31826897361	-0.0932271602394	0.43140775875	0.127907025254	-0.139220211291	-0.0963718627883	-0.0111558744316	-0.216346954211	0.00844042376502	0.227750877383	0.853201640528	0.0449201732764	-0.0294394555991	0.652969943649	0.0257941621596	0.755965558549	-5.53704876774	18.8308156667	-3.10958722191
6	2.53500574295	-1.68113523142	-0.522150241755	2.79673989073	1.57712366684	2.48732178148	0.154906104555	1.2027697505	0.592686559246	-0.251566556567	-0.631738725948	-0.52788000352	-0.31048276693	0.568698022223	0.581706846338	1.0304305371	-0.00916125393878	0.0788350872042	1.05076431084	0.306375550171	0.88193197842	3.44304077707	20.2285562281	-9.45548908778
7	8.10929152313	-2.10211538184	4.40339267976	3.1254956719	-0.223182164046	2.71103415102	-0.922740377283	1.5498225555	0.402303868115	0.0269459487953	0.120410785401	-0.788940511861	0.0700032983166	1.43928898146	0.304467856637	0.796572458619	0.200630960068	0.205472206101	0.944942169081	0.10470947656	0.384035102621	16.0571859545	2.7606520417	-14.9891175196
8	7.35925003739	-1.83273779596	-0.380386568883	5.54898865193	3.22723757903	4.9976302866	0.0426378556093	0.9652614632	1.82558700474	-1.58574157107	0.457018710907	-0.99256915488	-1.06686704545	1.00124938698	-0.355031991326	0.791932399995	-0.0196448638062	0.228954066862	1.03559042676	0.355079638497	0.816418186272	17.2478200604	17.0867597875	-9.62946432308
9	4.48083717518	0.507733757613	-1.22072420765	3.31463475481	-1.88909551659	2.94736362837	0.0643957232541	0.629657960798	0.507326703946	-0.894346399438	-0.274264249733	-0.438935879129	-0.134698344467	0.819172876784	0.208066489756	0.69561103253	-0.0723254882916	-0.00240967961887	0.842050214426	0.164733259616	0.719667149369	15.6209936112	11.5910823228	0.963713031819
10	4.18226523419	2.88211929413	0.589579565685	2.01844096697	0.107342084765	3.6686723823	-0.0194833503119	-0.190591920384	0.624074687235	0.0886533869476	-0.267724414082	0.684647917551	-0.670830456131	-0.316319354644	0.337630684929	0.68808494735	0.0519469780133	0.163144701698	0.738232116205	-0.11377705133	0.791485520962	-11.5252408779	2.51988883267	30.7484147781
11	1.30019392595	0.181706212687	-1.33237877189	2.48513112168	0.484615610016	3.23652129736	-0.0152289578103	0.142897555677	-0.136771669037	-0.744661163804	0.11129328076	0.728575544984	0.390527821658	-0.204683962447	-0.133452916968	0.627019044698	0.0294609580497	-0.0451787333744	0.656364976385	-0.0153286561333	0.86575723574	-11.7316676474	0.365262771368	20.4707134522
12	2.68659722137	1.86372309502	0.215281998245	1.70247441954	0.55170815726	4.72587899981	0.0927492718215	0.0757970053017	-0.349987040054	-0.0598434717047	0.0306860371913	-0.0449150416775	0.100791271884	0.0331827639385	-0.0837528523869	0.676048611813	0.0291279700035	0.00890727389483	0.603718110797	0.00276486360065	0.698542661883	-11.8750602639	-5.93972627224	12.9574007457
13	1.55316422103	0.762593319752	1.08919437166	3.83913405916	-0.645631316955	3.80272493888	0.0182205385187	0.022584956051	0.150042930583	-0.0249635654384	0.0733888980488	0.715557848091	-0.162888739376	-0.615752613796	-0.122071144583	0.648774786545	-0.0121550860518	0.0595356284972	0.826818205775	-0.0120832966236	0.809472890121	-24.7259627708	-4.05035067677	3.96363744477
14	3.08141927121	0.865475025668	2.50948935399	1.16886091647	0.13117954575	6.06875597809	-0.582378538313	-0.520286694801	-0.235281299976	-0.083035682016	0.0079663560834	0.763348345998	0.433227761295	-1.21867567768	0.37182510644	0.592958734196	0.0513313159999	0.02105773484	0.743287316165	-0.117668455018	0.951897967797	-27.5717910933	-13.6957464631	18.3107157391
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17	5.59272195905	1.89999917869	1.05573803062	2.00521419429	-0.959570318383	4.33745868531	0.320560874416	-0.964786669268	0.373978891685	0.555781133043	-0.337404201066	0.438989212627	0.478536446626	-0.561110275123	0.0391906245045	0.645532075609	-0.0257972032996	0.0879723185324	0.70896939626	-0.0513790863152	0.584628428306	-13.7698670306	-9.21383975759	36.2860869982
18	2.605449228	-0.156638993521	0.993901441751	3.7665419608	2.72143836026	4.30908796557	0.139154069584	-0.288119471076	-0.0984385608481	0.534167384703	-0.356135306285	-0.193688525331	0.256603816797	-0.300748894149	0.1970354776	0.744539168672	-0.0727810684266	0.0500064678517	0.65801393672	0.0362433179208	0.581819528331	7.19967566322	1.50874352698	40.4908385482
19	3.0299791832	1.22354066008	0.086111208177	2.69291281414	0.537662899726	2.08282857058	0.106281481083	0.381543475564	0.183154653192	0.199890063861	-0.212390297829	-0.139736960861	-0.462912092208	0.395556618869	0.0976500506401	0.85403201996	-0.0636550412623	-0.00782920475346	0.609583489824	0.00562079673219	0.790207831807	21.0185326515	6.89790139913	35.3100851845
20	1.89084697541	-0.238702475145	0.854152653349	4.06695739783	0.743692922904	2.57345504885	-0.0747071660489	-0.166780296624	0.0361434068115	0.443201307109	-0.093713019987	-0.537160084901	-0.138435672211	0.316049558392	0.195765171157	0.852384732263	-0.188876880206	-0.0584656978688	0.742548005965	0.0935761318298	0.875152421592	32.6486375151	6.47631246117	43.5178739035
21	3.03487565792	0.180423000329	-2.27356424626	2.25743943789	-0.322367942275	2.49298091692	-0.164401836353	-0.663121846771	0.227541664014	0.579064653714	0.033643375555	-0.383743036628	-0.139095119691	0.0744624067028	0.211137462352	1.08536460017	-0.113539741323	-0.0394443347248	0.722730035523	-0.0727683504818	0.786564842201	17.5559019168	16.9356905728	53.311518898
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30	3.22836860196	-0.468096021957	-0.843352114747	4.5529700957	-1.5495634525	3.75063027452	0.14917566195	0.555553949896	0.00645031389042	-0.484468885043	-0.388345234479	-1.24823984642	0.334812813771	0.630164083228	0.179131232535	0.701775008905	0.149973544247	0.118090671135	1.09864751149	0.102947659591	0.899554516208	36.5112580768	-11.4817061983	3.87507366246
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47	4.87223016311	-0.688306779739	-0.227525678823	4.46318190227	-0.316062985549	1.12307714683	0.940271625785	0.268467398289	0.58821244102	1.16038694022	-0.512472767654	-0.494042502959	0.646492590695	-0.0577568504874	-0.211807712987	0.952202355056	-0.0897283610253	-0.329769481645	0.799985382586	0.139014743633	0.715003625728	26.6952078993	-45.4017712591	91.4795598467
48	3.84228854225	-0.629734374594	0.882072154504	5.04296408709	-3.58942447906	5.13291407259	-0.351222006417	-0.066321530816	0.635061450658	-0.162107839987	0.118679359653	-0.996742204588	-0.412873525988	-0.0266484846613	0.248358780357	0.839725223716	-0.0859802476857	-0.0929956926993	0.759418429625	-0.0858996176008	0.79106898023	22.8379162898	-31.2332981073	86.3521965451
49	1.21009784826	0.412526047945	-0.336834116557	2.26490370973	1.70020709071	3.35204532371	0.351412338528	-0.00698250176903	0.0154700219266	0.481794772556	-0.368447255199	-0.0568916469693	-0.10349659648	-0.211880811111	0.0320321421913	0.813516123174	-0.0887708591611	-0.0205225545131	0.700519148082	-0.056637235609	0.837461713459	11.6910692347	-34.3101929197	80.2068649646
50	4.22324765581	0.422989413946	-0.379251670323	3.04671479296	2.82338347653	4.24112970174	0.17527028637	0.21845062046	0.669632954616	-1.06760519951	-0.222422761566	-0.504306579056	-0.710748385971	-0.470039335391	0.0455263982289	0.903848948295	0.122790786558	0.0180314262255	0.616998247723	-0.0334741044316	0.780373510367	3.71465973228	-50.2548534003	43.100457669
51	3.18752681132	-0.920609816449	-0.296039534774	1.80354939919	0.566607393042	1.70510670024	0.0800106488606	-0.102920737288	-0.171029770639	0.0101981437367	0.0489175276799	-0.174712912135	0.261125988389	0.184961064071	-0.135563076898	0.788938547888	0.0171743345907	0.017605482972	0.632930865979	0.0377399981082	0.824996764074	16.4004400831	-53.5797624453	52.1631594376
52	2.75346685234	1.30133403897	-0.490556317177	2.20627947282	0.263726143385	1.93015453339	-0.0589737090865	-0.111281000456	-0.424835176618	-0.187964773069	0.170974594438	-0.695464266764	-0.00804783156906	0.321120121219	-0.0808315081593	0.831692675704	0.141275534627	0.0542743968572	0.801253059692	0.0190649952071	0.881054778769	32.3404051575	-54.7034595467	49.5752980184
53	2.37591327282	0.915330648012	0.265010706989	2.67928442255	1.12865864698	3.59802407097	-0.400929314526	0.325450762543	-0.278049142171	-0.378683509861	0.273983934188	-0.623644915729	-0.170914500631	0.0287371643146	0.0819034188838	0.938759068955	0.0924555698762	0.0736148886571	0.641512719524	-0.00912968640027	0.776794975053	17.2291245502	-63.7640475794	34.344717957
54	3.91902990946	0.188787414049	-0.846815857046	4.26396328315	-0.156682678316	6.48438064003	0.193046522027	1.24087665153	-0.253783340573	-1.04492914457	0.0160288338818	-0.394620589068	1.25033766496	-0.19233231095	-0.178328638858	0.974950077184	0.0865677776019	0.0113500668159	0.857046273236	-0.091327434062	0.734835566568	6.13536296679	-60.6392714468	26.9131463868
55	4.82094259495	0.56104120228	-1.24301693216	2.42066733538	1.03825954612	2.53196938001	0.0655385828612	0.451091849471	-0.564498559607	-0.185887592913	-0.0914874697	0.354621880857	0.428086669787	-0.578297436067	-0.017471768842	0.736114447509	-0.0431971801472	-0.0916069050191	0.574085703872	-0.0652171326594	0.696297436353	1.46242634694	-62.9633966801	40.4212138057

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 0 through 40 )	A	A	0 - 40	1 - 41
2	2	chain 'A' and (resid 41 through 66 )	A	A	41 - 66	42 - 67
3	3	chain 'A' and (resid 67 through 105 )	A	A	67 - 105	68 - 106
4	4	chain 'A' and (resid 106 through 162 )	A	A	106 - 162	107 - 163
5	5	chain 'A' and (resid 163 through 198 )	A	A	163 - 198	164 - 199
6	6	chain 'A' and (resid 199 through 233 )	A	A	199 - 233	200 - 234
7	7	chain 'A' and (resid 234 through 301 )	A	A	234 - 301	235 - 263
8	8	chain 'A' and (resid 302 through 320 )	A	A	302 - 320	264 - 282
9	9	chain 'A' and (resid 321 through 354 )	A	A	321 - 354	283 - 316
10	10	chain 'B' and (resid 0 through 40 )	B	B	0 - 40	1 - 41
11	11	chain 'B' and (resid 41 through 66 )	B	B	41 - 66	42 - 67
12	12	chain 'B' and (resid 67 through 105 )	B	B	67 - 105	68 - 106
13	13	chain 'B' and (resid 106 through 162 )	B	B	106 - 162	107 - 163
14	14	chain 'B' and (resid 163 through 215 )	B	B	163 - 215	164 - 216
15	15	chain 'B' and (resid 216 through 245 )	B	B	216 - 245	217 - 246
16	16	chain 'B' and (resid 246 through 320 )	B	B	246 - 320	247 - 283
17	17	chain 'B' and (resid 321 through 354 )	B	B	321 - 354	284 - 317
18	18	chain 'C' and (resid 0 through 66 )	C	C	0 - 66	1 - 67
19	19	chain 'C' and (resid 67 through 105 )	C	C	67 - 105	68 - 106
20	20	chain 'C' and (resid 106 through 171 )	C	C	106 - 171	107 - 172
21	21	chain 'C' and (resid 172 through 233 )	C	C	172 - 233	173 - 234
22	22	chain 'C' and (resid 234 through 320 )	C	C	234 - 320	235 - 287
23	23	chain 'C' and (resid 321 through 354 )	C	C	321 - 354	288 - 321
24	24	chain 'D' and (resid 0 through 40 )	D	D	0 - 40	1 - 41
25	25	chain 'D' and (resid 41 through 66 )	D	D	41 - 66	42 - 67
26	26	chain 'D' and (resid 67 through 105 )	D	D	67 - 105	68 - 106
27	27	chain 'D' and (resid 106 through 122 )	D	D	106 - 122	107 - 123
28	28	chain 'D' and (resid 123 through 162 )	D	D	123 - 162	124 - 163
29	29	chain 'D' and (resid 163 through 233 )	D	D	163 - 233	164 - 234
30	30	chain 'D' and (resid 234 through 320 )	D	D	234 - 320	235 - 290
31	31	chain 'D' and (resid 321 through 354 )	D	D	321 - 354	291 - 324
32	32	chain 'E' and (resid 1 through 105 )	E	E	1 - 105	1 - 105
33	33	chain 'E' and (resid 106 through 162 )	E	E	106 - 162	106 - 162
34	34	chain 'E' and (resid 163 through 354 )	E	E	163 - 354	163 - 315
35	35	chain 'F' and (resid 0 through 66 )	F	F	0 - 66	1 - 67
36	36	chain 'F' and (resid 67 through 105 )	F	F	67 - 105	68 - 106
37	37	chain 'F' and (resid 106 through 162 )	F	F	106 - 162	107 - 163
38	38	chain 'F' and (resid 163 through 301 )	F	F	163 - 301	164 - 268
39	39	chain 'F' and (resid 302 through 354 )	F	F	302 - 354	269 - 321
40	40	chain 'G' and (resid 0 through 40 )	G	G	0 - 40	1 - 41
41	41	chain 'G' and (resid 41 through 66 )	G	G	41 - 66	42 - 67
42	42	chain 'G' and (resid 67 through 105 )	G	G	67 - 105	68 - 106
43	43	chain 'G' and (resid 106 through 122 )	G	G	106 - 122	107 - 123
44	44	chain 'G' and (resid 123 through 142 )	G	G	123 - 142	124 - 143
45	45	chain 'G' and (resid 143 through 198 )	G	G	143 - 198	144 - 199
46	46	chain 'G' and (resid 199 through 233 )	G	G	199 - 233	200 - 234
47	47	chain 'G' and (resid 234 through 283 )	G	G	234 - 283	235 - 256
48	48	chain 'G' and (resid 284 through 320 )	G	G	284 - 320	257 - 292
49	49	chain 'G' and (resid 321 through 354 )	G	G	321 - 354	293 - 326
50	50	chain 'H' and (resid 0 through 40 )	H	H	0 - 40	1 - 41
51	51	chain 'H' and (resid 41 through 105 )	H	H	41 - 105	42 - 106
52	52	chain 'H' and (resid 106 through 171 )	H	H	106 - 171	107 - 172
53	53	chain 'H' and (resid 172 through 245 )	H	H	172 - 245	173 - 246
54	54	chain 'H' and (resid 246 through 320 )	H	H	246 - 320	247 - 286
55	55	chain 'H' and (resid 321 through 354 )	H	H	321 - 354	287 - 320

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