PDB-8cda: Crystal structure of MAB_4123 from Mycobacterium abscessus

Basic information

• Entry: Database: PDB / ID: 8cda
• Title: Crystal structure of MAB_4123 from Mycobacterium abscessus
• Components: Probable monooxygenase
• Keywords: UNKNOWN FUNCTION / monooxygenase / organosulfur compounds / flavin binding protein

Function / homology

Function:

3-methylbutanoyl-CoA dehydrogenase activity / L-leucine catabolic process / monooxygenase activity / flavin adenine dinucleotide binding

Domain/homology:

Acyl-CoA dehydrogenase, C-terminal domain / Acyl-CoA dehydrogenase, C-terminal domain / Butyryl-Coa Dehydrogenase, subunit A; domain 1 / Acyl-CoA dehydrogenase/oxidase, N-terminal domain / Butyryl-CoA Dehydrogenase, subunit A, domain 2 / Butyryl-CoA Dehydrogenase, subunit A; domain 2 / Acyl-CoA dehydrogenase/oxidase, N-terminal / Acyl-CoA dehydrogenase, N-terminal domain / Acyl-CoA dehydrogenase/oxidase, N-terminal domain superfamily / Butyryl-CoA Dehydrogenase, subunit A, domain 3 / Acyl-CoA oxidase/dehydrogenase, middle domain superfamily / Acyl-CoA dehydrogenase/oxidase, N-terminal and middle domain superfamily / Acyl-CoA dehydrogenase-like, C-terminal / Butyryl-CoA Dehydrogenase, subunit A; domain 3 / Up-down Bundle / Beta Barrel / Orthogonal Bundle / Mainly Beta / Mainly Alpha

Component:

PHOSPHATE ION / Probable monooxygenase

• Biological species: Mycobacteroides abscessus ATCC 19977 (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
• Authors: Ung, K.L. / Poussineau, C. / Couston, J. / Alsarraf, H.M.A.B. / Blaise, M.

Funding support

France, 1items

Organization	Grant number	Country
Centre National de la Recherche Scientifique (CNRS)		France

• Citation: Journal: Acta Crystallogr.,Sect.F / Year: 2023; Title: Crystal structure of MAB_4123, a putative flavin-dependent monooxygenase from Mycobacterium abscessus.; Authors: Ung, K.L. / Poussineau, C. / Couston, J. / Alsarraf, H.M.A.B. / Blaise, M.

History

Deposition	Jan 30, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 10, 2023	Provider: repository / Type: Initial release
Revision 1.1	May 17, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Jun 19, 2024	Group: Data collection / Category: chem_comp_atom / chem_comp_bond

Assembly

Deposited unit

A: Probable monooxygenase

B: Probable monooxygenase

C: Probable monooxygenase

D: Probable monooxygenase

E: Probable monooxygenase

F: Probable monooxygenase

G: Probable monooxygenase

H: Probable monooxygenase

I: Probable monooxygenase

J: Probable monooxygenase

K: Probable monooxygenase

L: Probable monooxygenase

M: Probable monooxygenase

N: Probable monooxygenase

O: Probable monooxygenase

P: Probable monooxygenase

hetero molecules

Summary:

• 739 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	738,503	39
Polymers	736,336	16
Non-polymers	2,167	23
Water	53,793	2986

1

A: Probable monooxygenase

B: Probable monooxygenase

C: Probable monooxygenase

D: Probable monooxygenase

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 185 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	184,556	9
Polymers	184,084	4
Non-polymers	472	5
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	16620 Å2
ΔGint	-99 kcal/mol
Surface area	57310 Å2
Method	PISA

2

E: Probable monooxygenase

F: Probable monooxygenase

G: Probable monooxygenase

H: Probable monooxygenase

hetero molecules

Summary:

• defined by author&software
• 185 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	184,559	9
Polymers	184,084	4
Non-polymers	475	5
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	16110 Å2
ΔGint	-101 kcal/mol
Surface area	57680 Å2
Method	PISA

3

I: Probable monooxygenase

J: Probable monooxygenase

K: Probable monooxygenase

L: Probable monooxygenase

hetero molecules

Summary:

• defined by author&software
• 185 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	184,740	11
Polymers	184,084	4
Non-polymers	656	7
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	17290 Å2
ΔGint	-99 kcal/mol
Surface area	56920 Å2
Method	PISA

4

M: Probable monooxygenase

N: Probable monooxygenase

O: Probable monooxygenase

P: Probable monooxygenase

hetero molecules

Summary:

• defined by author&software
• 185 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	184,648	10
Polymers	184,084	4
Non-polymers	564	6
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	16890 Å2
ΔGint	-101 kcal/mol
Surface area	57170 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	131.910, 134.180, 206.800
Angle α, β, γ (deg.)	90.000, 90.680, 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

Components

#1: Protein

A B C D E F G H I J K L M N O P
Probable monooxygenase

Details:

Mass: 46020.996 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacteroides abscessus ATCC 19977 (bacteria)
Gene: MAB_4123 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B1MIH5

#2: Chemical

A-501 B-501 C-501 D-502 E-501 F-501 F-502 G-501 H-501 I-501 J-502 K-502 L-502 M-502 N-501 O-501 P-502
ChemComp-PO4 / PHOSPHATE ION

Details:

Mass: 94.971 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: PO₄

#3: Chemical

D-501 J-501 K-501 L-501 M-501 P-501
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 2986 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.49 ų/Da / Density % sol: 50.51 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5 ; Details: 1.5 M Ammonium phosphate dibasic and 0.1M Tris pH 8.5

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-1 / Wavelength: 0.96546 Å
• Detector: Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Mar 12, 2021
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.96546 Å / Relative weight: 1
• Reflection: Resolution: 2.1→47.94 Å / Num. obs: 413629 / % possible obs: 98.75 % / Redundancy: 3 % / B_iso Wilson estimate: 38.82 Ų / R_merge(I) obs: 0.07687 / R_rim(I) all: 0.09342 / Net I/σ(I): 10.74
• Reflection shell: Resolution: 2.1→2.175 Å / R_merge(I) obs: 1.027 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 413476 / % possible all: 98.3

Processing

Software

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

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→47.94 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.19
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2132	2016	0.49 %
Rwork	0.1788	411461	-
obs	0.179	40988	98.76 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 50.4 Ų

Refinement step

Cycle: LAST / Resolution: 2.1→47.94 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	48774	0	121	2986	51881

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	49975
X-RAY DIFFRACTION	f_angle_d	0.4191	67991
X-RAY DIFFRACTION	f_chiral_restr	0.0522	7439
X-RAY DIFFRACTION	f_plane_restr	0.0038	9005
X-RAY DIFFRACTION	f_dihedral_angle_d	11.41	17831

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.1-2.15	0.3497	148	0.3221	29012	X-RAY DIFFRACTION	98.07
2.15-2.21	0.2962	134	0.2838	29470	X-RAY DIFFRACTION	99.09
2.21-2.28	0.3175	150	0.2514	29477	X-RAY DIFFRACTION	99.39
2.28-2.35	0.2794	148	0.2255	29504	X-RAY DIFFRACTION	99.44
2.35-2.43	0.2413	145	0.2154	29546	X-RAY DIFFRACTION	99.6
2.43-2.53	0.2522	152	0.2141	29592	X-RAY DIFFRACTION	99.59
2.53-2.65	0.2317	142	0.1946	29562	X-RAY DIFFRACTION	99.6
2.65-2.79	0.2555	142	0.1886	29420	X-RAY DIFFRACTION	99.25
2.79-2.96	0.2148	145	0.1858	29317	X-RAY DIFFRACTION	98.59
2.96-3.19	0.2384	143	0.1846	29349	X-RAY DIFFRACTION	98.49
3.19-3.51	0.2074	146	0.1733	29423	X-RAY DIFFRACTION	98.85
3.51-4.02	0.193	144	0.1527	29345	X-RAY DIFFRACTION	98.49
4.02-5.06	0.1576	140	0.1449	29291	X-RAY DIFFRACTION	97.84
5.06-47.94	0.1885	137	0.1563	29153	X-RAY DIFFRACTION	96.4

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	5.42373195399	-1.03307021926	-0.589002680636	1.0775660361	0.198850543016	2.43340165005	0.0260059990814	0.377306762737	-0.466190045479	-0.0528103342231	-0.0254913265564	0.0768740484677	0.243534315697	0.155639965767	0.00530478554326	0.49635346268	-0.0208428251656	0.00596619493283	0.187635926825	-0.0267305009757	0.434995248174	-60.7244439065	-101.477675696	-95.9368313343
2	2.1304542369	0.392972639088	0.105050410796	1.4866074929	-0.112671014474	2.2138609034	0.0400194190172	-0.362951909686	-0.557521457801	0.170876269832	0.0255535418282	0.0293019973424	0.258721723893	-0.00539769065608	-0.0568944526836	0.417373611602	-0.00730823862753	-0.000675197446296	0.248919166956	0.0876436669599	0.44089016186	-62.3175587129	-103.265801278	-78.9499278463
3	4.57617961371	-2.61052751053	3.30029374472	4.82978686579	-4.90814698438	5.03151353431	0.0281617744536	-0.845235039512	-0.344228543129	0.286834192674	0.224512565406	0.293992214574	0.102713916785	-0.478772020315	-0.24967161924	0.532118530287	-0.00168045833807	0.0622168800325	0.415617917694	0.0302281013368	0.345631620156	-71.550688947	-99.8216737835	-73.253208509
4	1.59920001448	-0.160855637455	0.774982766085	1.12505222429	-0.600861347101	1.90772057601	0.100236625104	-0.396206752042	-0.373703935722	0.24729571214	0.032744651303	-0.0622568327167	0.0711606260477	-0.136229786171	-0.101424093539	0.36796223027	-0.0089016312297	-0.0199191066012	0.250169102625	0.0629372235642	0.362921090065	-59.5271593239	-94.997438033	-78.4758504606
5	4.26548579529	-2.07626712957	4.1695390344	2.34499350557	-2.89363264934	5.53473814439	-0.0704069325881	0.214006831553	-0.00141359968464	0.00243329404005	-0.0614468984193	-0.133445817587	-0.130382436529	0.242368577836	0.12228743632	0.333691675625	0.00513605097468	0.0577944425063	0.194399326269	-0.0411243247833	0.250254340176	-58.5614746603	-81.7230897993	-98.5568320836
6	3.52261117731	-0.329936318464	2.11652690569	0.299205150544	-0.25260705653	1.8003311246	-0.144381372325	0.0149338036201	0.0744467720453	-0.0544527459944	0.042701742194	-0.00234669615132	-0.180235793799	0.0261274131573	0.110890115359	0.361380335938	0.0112125332358	0.0094153334206	0.181341342761	0.00991636887268	0.245401056397	-65.3357001804	-82.5712411508	-89.5321796377
7	5.93254493807	-4.69224730629	3.46227953045	5.09478197289	-2.68530083894	2.64584970421	-0.175875908035	-0.627419556003	-0.203137767029	0.70131353714	0.198535255012	-0.131090341697	-0.094075636861	-0.220068826397	-0.0477459239218	0.59182972539	-0.0198508131879	-0.0316518192969	0.345334282171	0.0224873740614	0.291472648357	-52.3644473037	-76.4395709577	-73.7150475622
8	3.14256951934	-1.5315934701	-0.997688853027	9.40343787839	0.811215360105	4.98635318279	-0.0367440314458	-0.00624833150165	0.38726404588	0.674518606989	0.243843046743	0.523629035337	-0.657290047518	-0.462556885314	-0.267172309852	0.290276839463	0.0126191032193	0.105814622734	0.364256112411	-0.00117997766747	0.399364218576	-98.4921487578	-59.6982981777	-85.9101271474
9	1.81941677657	0.0625031333697	0.269590658931	1.81013237751	-0.305074542666	2.52415330222	0.0171196510373	0.125039151401	0.0237768339231	-0.0797808929585	0.0868450056961	0.286395892153	0.0262215415851	-0.278546139149	-0.0994708743147	0.279003866011	-0.00281366979979	0.0560460309349	0.299868599972	0.0275886056303	0.325304921862	-99.6952870374	-68.6664595737	-101.683512971
10	5.68414866586	-3.12401256088	5.29496575453	3.95107835649	-1.84689969587	5.79716938826	0.181729067108	0.463373237966	-0.374102971701	-0.535525995006	-0.00855736983779	0.258466793223	0.490491387715	-0.0760001285637	-0.165359244221	0.45474489498	-0.0838123679598	0.034603094809	0.476626477294	-8.379670118E-5	0.330929576227	-96.9335478757	-77.2725700548	-107.984546299
11	1.2512525892	-0.21746153369	0.658044823966	0.893484852387	-0.459807811545	1.7019709185	-0.0765296842788	0.0213316410174	0.105490679413	0.109361903628	0.0536139885972	0.0578141203856	-0.195237517307	-0.0791854453246	0.0308561150597	0.328381694856	0.0170466674075	0.0459861434647	0.191071473403	-0.00493985373255	0.242739095578	-83.0241086287	-65.9495925107	-95.0117494138
12	8.09901500626	-6.38981448952	0.283101702151	9.02958632684	-4.28412191643	4.46311828292	0.0935925967205	0.705091522483	-0.200879611533	-0.658485473899	0.0173230177704	0.176427376317	0.436406457713	-0.297202114971	-0.130080475014	0.401283091003	-0.0529160037506	-0.0514383793041	0.296336855056	-0.0245108815567	0.210648626014	-73.8740567638	-58.2380185197	-110.979910972
13	6.37718761092	-1.08882192301	-0.697646368291	2.70391470873	-0.843168183697	1.94462165054	0.277965283376	0.37807498917	0.617629900316	0.0271063778544	-0.0812550143186	-0.130098243517	-0.226093908837	-0.133009536225	-0.201335614482	0.555256573226	-0.0239341429585	-0.028059678936	0.171998272125	-0.00618213335585	0.434599840503	-67.4343559086	-34.3026751865	-95.1438212488
14	2.25876272532	-0.180588995856	-0.450035723531	1.88046435502	0.35984076584	2.17076517541	-0.00297577285356	-0.292266519948	0.689252129169	0.223325723439	0.136943454779	-0.200569364075	-0.332545410995	0.0613405602558	-0.136879334601	0.550043161255	-0.00242148368383	-0.0303898584581	0.24559788173	-0.0672161304939	0.550717574489	-65.5366262234	-32.4827525283	-82.4744982895
15	3.74641634561	-0.447105954976	-0.836389255414	4.75658972124	1.76036240532	6.12469017483	0.115121943077	-0.958532504384	0.587534268138	0.770141441693	0.127397339322	-0.381241647384	-0.185579460919	0.576022314979	-0.231659048746	0.822593402799	-0.0566480456416	-0.19238241896	0.554530478831	-0.20278996693	0.634883500191	-55.7186132747	-32.1360955593	-67.2158688973
16	3.48725324455	-2.33074042958	-1.22877525647	3.79076989156	0.829186025178	7.31020039926	-0.380088249459	-0.69216948791	1.19597608351	0.74494499957	0.0809846594466	-0.851214829946	-0.727516575815	0.294163169504	0.296724577107	0.540683818279	-0.0161509207421	-0.184322452653	0.347233359171	-0.0807754403508	0.702259916145	-48.6973220093	-41.3655064871	-83.597684479
17	1.48399562404	-0.18293903446	-0.620258427694	1.45021962593	0.667642374586	2.16368181128	-0.0224337259555	-0.418962409146	0.323569496192	0.444625291773	0.0632411516045	-0.124393125411	-0.0976375053538	0.155405608825	-0.037739726241	0.598079908287	0.0058512958405	-0.0665791594134	0.305252155696	-0.0726943555869	0.454298875187	-65.5866505497	-40.8837097635	-77.8056584772
18	2.21280214414	-1.11769838462	-2.17261973901	2.45256835448	1.53577712634	4.78878217671	0.0823055249464	0.161462325489	0.107947649916	-0.0202719006702	-0.0600877197992	0.0282617003038	-0.0797035918299	-0.31472052265	-0.0332388692202	0.356072108839	-0.0154507967501	-0.0437433219653	0.200001958505	0.0567211126215	0.311492096296	-69.6804948994	-54.1099020125	-97.4933755139
19	1.27635645163	-0.175085708098	-0.73023932017	1.01056991331	0.194266670965	1.18096096503	-0.00029182757419	-0.0303799925559	0.157457046387	0.16013745423	0.0223675824805	-0.0969807132453	0.0199082644729	-0.000840245625087	-0.0229176269952	0.417527978114	-0.00929496984588	-0.0599726699209	0.209695980154	-0.00787714810464	0.32311305956	-61.4936496713	-53.1968673661	-89.7595762493
20	9.09890191588	-5.1861050808	-5.9823433471	4.80882049531	2.46854542354	4.37768774938	0.258936273447	-0.525397762106	0.324828466053	0.639465589353	0.105755626111	-0.0700776510796	-0.181941530398	0.343584155536	-0.36336643413	0.615266304997	-0.00692605072984	-0.027009582818	0.306015784192	-0.0229882484329	0.250700149736	-71.5801809002	-59.5303694972	-72.0282432203
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72	4.37911310754	3.3826934406	-5.84213167164	4.91639216446	-3.38270239346	8.56245760286	0.416481348285	-0.444918073437	0.226576119309	0.72159220806	-0.283706859568	0.107475485737	-0.705464675026	0.0809990564552	-0.131763083712	0.422615132583	-0.000319027279637	-0.00125213111356	0.449571732226	-0.0133008800091	0.359257701994	-159.717139619	-62.6655486074	-44.063655526
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74	3.45212498516	1.24390530131	-3.27729990428	2.58159719	-2.72291857938	7.09611687739	-0.0730145285303	0.316678273005	-0.122928684226	-0.408679107709	-0.0117431332748	-0.0293679264907	0.367356877274	-0.0602677708999	0.0742283975522	0.344196636027	-0.00356609439355	-0.0568902454213	0.299703377988	-0.0550883349594	0.253722870853	-142.164608288	-74.3774478368	-72.7304041313
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76	3.57760367775	-0.618150808344	0.22230151308	2.25484264403	0.654800404695	0.256026167296	0.152515305777	0.293939767738	0.207979426596	-0.197051578603	-0.206279990335	0.103880982706	-0.0202994297994	-0.0320295510035	0.0626618800065	0.362809221368	0.00654284367504	0.0578068743489	0.236564141421	-0.00589690860243	0.308207838955	-146.088020934	-60.5781138637	-64.3573445684
77	6.32101305627	3.61353713716	-2.09065803787	2.90412816504	-3.15754389721	5.36336916875	0.0875700662352	-1.05502992119	-0.483082653181	0.810990434707	-0.0853748795702	0.255540077632	-0.346328636561	0.34030264649	-0.0220941777958	0.376543664537	0.0367461875021	0.0406803932754	0.458685144598	0.0509937879183	0.263603303658	-135.695344497	-81.1693445179	-45.7196594295
78	4.04608155628	0.182657435883	0.282518423524	2.66654379247	0.212957657977	2.47441319188	0.0937108700136	-0.580230227745	-0.88454594982	0.593690717443	-0.117225673177	0.223303640062	0.795582746461	-0.101091236706	0.0314026514238	0.945504427133	0.0332268466774	0.0989124530899	0.29629382482	0.0590813630961	0.567766857669	-129.858610404	-103.880967703	-62.8020253167
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83	5.36608865212	3.26522885562	1.39569208654	7.4211592572	-1.04050030669	5.97479677722	-0.043284838278	-0.986414812496	0.207213684035	0.702704725801	0.05134757777	0.160144379334	-0.00548040420453	0.0410923804489	-0.00436708147796	0.547732658206	0.08026433623	0.0185346028536	0.655081212138	0.0297155693032	0.310341783876	-119.887253384	-77.0073096675	-41.7787499605
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89	4.03778509492	-3.02599704711	3.81424850809	3.22698781807	-1.56544971014	6.81396053372	-0.154910421541	0.0584871808081	-0.270485634424	-0.62371484992	0.353141371486	0.333873210212	0.471370779526	-0.722767320179	-0.195477455895	0.569601031145	-0.154253719852	-0.0514196574074	0.748338537871	-0.0626102860987	0.410409374466	-163.272499191	-10.2281369451	-62.7251291035
90	2.02122557481	0.506772419367	0.68436658652	2.06616032784	-0.00949279790526	1.90134519496	-0.109269230494	0.383997968644	0.122119967977	-0.646629991635	0.197616128055	0.402736621304	0.0680842719426	-0.423533215001	-0.0793584659705	0.362696837757	-0.0291843432747	-0.0541187296526	0.483847345692	-0.0120533203511	0.363874998019	-156.132580838	-2.57538520119	-53.2129154176
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95	1.75901436063	0.71632916022	0.0968029476463	2.56389102618	0.0857214550605	3.04893358931	-0.057017732153	0.295282747729	-0.174441773191	-0.188437683267	0.239374634259	-0.599148868104	0.0545985126043	0.506950903823	-0.186153563314	0.221028223462	-0.0348375216488	0.00624437044179	0.392698596492	-0.0777214751762	0.419690865353	-93.2903749416	-7.3418952335	-44.3807614957
96	3.19898167523	0.223743975953	-1.16226153597	4.23124019552	-0.253521172874	5.12093456746	-0.243028525158	0.727944995469	0.223710446547	-1.39862527736	0.44209820688	-0.0201460358735	-0.49530711294	0.174704984101	-0.180252300522	0.755672091055	-0.246796701806	0.0402628387333	0.584222264158	-0.0066284991975	0.484163335506	-95.0295201425	2.82042964885	-60.2941500945
97	2.18117720441	-0.0108595716115	-1.10625894076	1.55721344464	0.957334461462	2.0030663605	0.0693806862182	0.672729777909	0.178192768834	-0.784032958613	0.26753983679	-0.38569158994	-0.470917748745	0.367675000853	-0.343316714474	0.659818107722	-0.102969757223	0.0993441442052	0.6638489469	-0.0161341441563	0.453111035351	-95.315492005	2.89477007981	-57.5416422724
98	2.22249805299	-0.57959242218	-1.25435473086	1.35778070512	1.24056803563	2.98242528101	0.00382583566134	0.0307341631395	-0.0533513676407	-0.0103287070443	0.0792889467781	-0.0827937579094	0.0180714943784	0.043069840648	-0.0923324841997	0.250593170317	-0.0210916469016	-0.0484209477794	0.211363523203	0.0185808193783	0.289974248429	-113.337054994	-4.86129856927	-33.9814588393
99	3.06644766242	-0.751825835821	-2.05113928311	1.32265572498	1.24807540484	3.34849679221	-0.151610643857	0.168166364384	-0.327677690936	0.101664114773	0.0927702067289	-0.0302993510373	0.431853081114	-0.0122822029241	0.0543420560021	0.31632843624	-0.0200488431449	-0.0731490833265	0.277540604659	0.00371914114116	0.364792562042	-114.009204658	-13.9041037461	-37.6251618842
100	1.88133136716	0.113544348985	-0.0541092588935	2.04685468011	1.72955171047	2.76851376801	-0.0154478075632	0.237077663613	-0.126707251301	-0.0838408107164	0.0556663208667	-0.0822780731909	0.0279399457665	0.0444404139931	-0.0289473168587	0.242969830505	-0.00139363386709	-0.0173570918893	0.258394985853	0.026352325343	0.299610992519	-114.573792132	-3.45068612761	-41.3928623792
101	7.32478107256	-3.72059510795	-1.20482768502	2.97763496956	2.64203808972	4.06391687956	0.076978934127	1.20552128266	-0.212574902513	-0.708187257689	-0.00877412750873	0.0160381893461	-0.0512908349744	0.117125881188	-0.0766265949694	0.350879548338	-0.0763839783962	-0.00694534362534	0.485947405716	-0.0264590346874	0.267237862675	-120.403401893	-12.3331378426	-58.2683695111
102	7.23329558689	0.339441364555	0.173963315867	1.57715644216	1.5388754691	3.17841860911	0.31756958956	0.616545782903	-0.815044821247	0.126613615216	0.0609946730599	-0.261715760091	0.495847885279	0.509890122755	-0.389100042545	0.425557009011	-0.0176724694514	-0.0203866745808	0.206497346961	-0.0625547488535	0.482046583792	-120.807540578	-38.9739569186	-44.675340596
103	1.74885083697	0.361191816614	0.493519865853	1.90341420057	0.0683268209712	2.38074440893	0.233882465064	-0.306740283192	-0.371574477133	0.439413683075	-0.0693446495772	-0.140082543146	0.494990097605	-0.142859685431	-0.161899892448	0.531395119983	-0.0950623762558	-0.0844198558206	0.287890592419	0.0292941606965	0.510457570308	-130.525568695	-40.553933026	-29.218931599
104	4.43695880979	-3.60495490397	2.88173101272	6.49318774597	-5.65330290814	5.00341370301	0.584893073271	-0.766967018193	-0.633839224788	0.0316538386406	-0.17228188879	0.554944542151	0.751042632315	-0.566208504838	-0.381486417129	0.78703791137	-0.268124269646	0.0177349193716	0.610152024724	0.0416535339149	0.462061395611	-138.50200431	-40.8879990602	-19.6553118713
105	1.46542319806	0.0260814434704	0.643325415902	1.40158085219	-0.14677303736	1.70825731669	0.139597914649	-0.0758852186245	-0.283957347861	0.145343564618	-0.0202461991717	-0.107924151613	0.180638265236	-0.0760191272355	-0.0807030270386	0.265912370456	-0.0389098160468	-0.0200166128234	0.211109907583	-0.023267010747	0.332399019156	-128.773627646	-24.1050044833	-35.4701964595
106	4.96179854371	-5.71407400252	2.4599993603	6.98022239401	-1.93199918568	3.63112462412	0.186963355069	-0.772955123036	-0.4746074326	0.888491479602	0.14296096192	-0.0294212357717	0.330118563266	-0.507006466132	-0.323192041002	0.446039010046	-0.108269485604	-0.00883666396828	0.353371839553	0.0691008523509	0.330830010038	-121.557923891	-15.0002277257	-19.073186663
107	5.24814143407	0.0379024725395	-0.322654633318	1.05942127152	-0.653353921439	2.5750091109	0.165214668444	0.668754791197	0.99585867193	-0.203342228263	0.0137237132959	0.104822376652	-0.402498733652	-0.274472609937	-0.178021336445	0.545953203899	0.0143963467604	0.000981908508459	0.243378506355	0.075597424735	0.544858724467	-132.877768899	29.6783006966	-39.0263987251
108	5.29615948075	-0.288385888424	0.930596812357	2.48150085552	-0.485276327067	2.47335704528	-0.124690523958	0.0971921120664	1.26931388419	0.0247796576089	0.128409011194	0.131205198019	-0.650612683576	-0.140508113158	-0.0247612017857	0.583519619865	0.0557900092176	0.00426164856864	0.306816002708	0.0010461126078	0.687748435876	-132.175188861	34.7493921769	-30.7604888797
109	1.72913683142	1.01946753506	-0.0629389246055	2.09299938964	0.410919915709	4.03865179175	0.0343335052397	-0.203643923592	0.586799092225	0.0859901526488	-0.0418564028167	0.133753689862	-0.474914757749	-0.160786639514	0.00827264721411	0.352303950167	0.0484634624102	-0.0205102670407	0.260463969646	-0.0376464880112	0.477790173605	-134.101083356	27.7042946315	-22.9063620945
110	4.54793415108	-0.273753704577	-0.396795078425	3.06352152339	-0.360844689038	7.37603445441	0.0987988583923	-0.866881782809	0.33184804819	0.466409971724	0.22759748383	0.196575122601	-0.216569436288	0.197754599299	-0.316363770152	0.534269874122	-0.0195358168357	-0.0254799290476	0.473232229148	-0.141075830001	0.492298996648	-124.172394155	27.8619969585	-8.00884588281
111	2.20201855081	-0.805806102142	-1.97029068335	3.10307815411	2.81722081521	4.0678317839	0.0495468188018	-0.479699698586	0.398788909363	0.282750473041	0.0359747542772	-0.284439531209	-0.325603573259	0.456676517426	-0.100794415105	0.487695016587	-0.0285005553178	-0.0557329782243	0.401944733164	-0.0459273265792	0.43169160256	-122.315960438	26.2988082466	-17.0075198574
112	6.44153927274	1.41310996829	0.015568666324	4.04459978483	1.31605497805	2.55711327205	0.481582125854	-0.867194583474	1.08031788049	0.655841884799	-0.378611449192	0.266443430244	-0.306827955703	-0.0917701421151	-0.110692981972	0.635375547309	0.00315660075222	0.0201938066466	0.443975711534	-0.127220791268	0.417272790322	-134.743092079	27.9535339289	-6.21055643063
113	2.34352808223	-0.422112675743	-1.92842970753	1.18951573605	1.63781206388	4.7946984613	0.104173177134	-0.000600822485807	0.393348061046	-0.0391383411324	0.00800737452642	0.0172797484568	-0.293656779205	-0.175365884565	-0.133825116429	0.286815177412	0.0315555156871	-0.0492373025804	0.236709542903	0.0138945185847	0.371485864145	-133.84042753	16.4112868606	-31.9042905216
114	2.51018237656	-1.14296483417	-2.78917450895	2.34291618145	2.66180080148	6.52020909194	0.0484106459896	0.39835141815	0.106926477366	-0.267880382799	-0.100650802751	0.113281674935	-0.151041834816	-0.427495183036	0.0274333322401	0.307323475521	-0.0044926231881	-0.0598553104618	0.28446241267	0.0902187149119	0.297380289434	-133.970278004	9.13906679053	-45.6878830119
115	6.86016551237	-0.139826221121	-6.03577773623	0.609624649613	0.580505866492	7.84247706562	0.0597938154207	0.0552325916097	-0.000840903223378	0.0258196197176	-0.1198093802	0.099514051891	-0.175426320209	-0.284621822024	0.0689521194059	0.315872331453	0.0106286556122	-0.0566442458044	0.271724776133	-0.00708444473279	0.325875286956	-137.17328229	9.14975794514	-30.0646518489
116	2.13262979653	-0.168103310424	-0.162403212382	1.89993075126	0.573801084751	1.003760732	0.00271646217499	0.122302014393	0.288079007362	-0.209509210698	0.024097221428	-0.0809574981689	-0.366098248201	0.0566722061523	-0.0121493092643	0.293477189964	-0.00713588231576	-0.0381630532166	0.249845694011	0.0209006104012	0.307313716386	-120.099537776	12.4779997675	-37.0731636234
117	2.23629436482	-1.08775072786	-1.51606157775	5.4419575479	1.02312694687	1.02288948004	0.221718005794	-0.728541913702	-0.0714361440207	0.610749652108	-0.248243354119	0.128522051675	0.198391645892	-0.0584647840693	-0.0226268936865	0.36260807964	-0.0282038140916	-0.0241070900799	0.466968384772	-0.00940786525114	0.232848208978	-141.069674992	2.1051715264	-18.8081475231

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 10 through 44 )	A	A	10 - 44	1 - 35
2	2	chain 'A' and (resid 45 through 172 )	A	A	45 - 172	36 - 163
3	3	chain 'A' and (resid 173 through 207 )	A	A	173 - 207	164 - 198
4	4	chain 'A' and (resid 208 through 271 )	A	A	208 - 271	199 - 262
5	5	chain 'A' and (resid 272 through 325 )	A	A	272 - 325	263 - 316
6	6	chain 'A' and (resid 326 through 384 )	A	A	326 - 384	317 - 375
7	7	chain 'A' and (resid 385 through 405 )	A	A	385 - 405	376 - 396
8	8	chain 'B' and (resid 10 through 36 )	B	B	10 - 36	1 - 27
9	9	chain 'B' and (resid 37 through 172 )	B	B	37 - 172	28 - 163
10	10	chain 'B' and (resid 173 through 207 )	B	B	173 - 207	164 - 198
11	11	chain 'B' and (resid 208 through 384 )	B	B	208 - 384	199 - 375
12	12	chain 'B' and (resid 385 through 405 )	B	B	385 - 405	376 - 396
13	13	chain 'C' and (resid 10 through 44 )	C	C	10 - 44	1 - 35
14	14	chain 'C' and (resid 45 through 141 )	C	C	45 - 141	36 - 132
15	15	chain 'C' and (resid 142 through 191 )	C	C	142 - 191	133 - 182
16	16	chain 'C' and (resid 192 through 207 )	C	C	192 - 207	183 - 198
17	17	chain 'C' and (resid 208 through 271 )	C	C	208 - 271	199 - 262
18	18	chain 'C' and (resid 272 through 325 )	C	C	272 - 325	263 - 316
19	19	chain 'C' and (resid 326 through 384 )	C	C	326 - 384	317 - 375
20	20	chain 'C' and (resid 385 through 405 )	C	C	385 - 405	376 - 396
21	21	chain 'D' and (resid 11 through 110 )	D	D	11 - 110	1 - 100
22	22	chain 'D' and (resid 111 through 141 )	D	D	111 - 141	101 - 131
23	23	chain 'D' and (resid 142 through 172 )	D	D	142 - 172	132 - 162
24	24	chain 'D' and (resid 177 through 196 )	D	D	177 - 196	163 - 182
25	25	chain 'D' and (resid 197 through 271 )	D	D	197 - 271	183 - 257
26	26	chain 'D' and (resid 272 through 320 )	D	D	272 - 320	258 - 306
27	27	chain 'D' and (resid 321 through 384 )	D	D	321 - 384	307 - 370
28	28	chain 'D' and (resid 385 through 405 )	D	D	385 - 405	371 - 391
29	29	chain 'E' and (resid 10 through 44 )	E	F	10 - 44	1 - 35
30	30	chain 'E' and (resid 45 through 172 )	E	F	45 - 172	36 - 163
31	31	chain 'E' and (resid 173 through 191 )	E	F	173 - 191	164 - 182
32	32	chain 'E' and (resid 192 through 271 )	E	F	192 - 271	183 - 262
33	33	chain 'E' and (resid 272 through 320 )	E	F	272 - 320	263 - 311
34	34	chain 'E' and (resid 321 through 358 )	E	F	321 - 358	312 - 349
35	35	chain 'E' and (resid 359 through 384 )	E	F	359 - 384	350 - 375
36	36	chain 'E' and (resid 385 through 405 )	E	F	385 - 405	376 - 396
37	37	chain 'F' and (resid 11 through 110 )	F	G	11 - 110	1 - 100
38	38	chain 'F' and (resid 111 through 172 )	F	G	111 - 172	101 - 162
39	39	chain 'F' and (resid 173 through 196 )	F	G	173 - 196	163 - 186
40	40	chain 'F' and (resid 197 through 384 )	F	G	197 - 384	187 - 374
41	41	chain 'F' and (resid 385 through 405 )	F	G	385 - 405	375 - 395
42	42	chain 'G' and (resid 11 through 44 )	G	H	11 - 44	1 - 34
43	43	chain 'G' and (resid 45 through 172 )	G	H	45 - 172	35 - 162
44	44	chain 'G' and (resid 173 through 207 )	G	H	173 - 207	163 - 197
45	45	chain 'G' and (resid 208 through 271 )	G	H	208 - 271	198 - 261
46	46	chain 'G' and (resid 272 through 320 )	G	H	272 - 320	262 - 310
47	47	chain 'G' and (resid 321 through 358 )	G	H	321 - 358	311 - 348
48	48	chain 'G' and (resid 359 through 405 )	G	H	359 - 405	349 - 395
49	49	chain 'H' and (resid 10 through 44 )	H	I	10 - 44	1 - 35
50	50	chain 'H' and (resid 45 through 126 )	H	I	45 - 126	36 - 117
51	51	chain 'H' and (resid 127 through 148 )	H	I	127 - 148	118 - 135
52	52	chain 'H' and (resid 149 through 166 )	H	I	149 - 166	136 - 153
53	53	chain 'H' and (resid 167 through 232 )	H	I	167 - 232	154 - 219
54	54	chain 'H' and (resid 233 through 384 )	H	I	233 - 384	220 - 371
55	55	chain 'H' and (resid 385 through 405 )	H	I	385 - 405	372 - 392
56	56	chain 'I' and (resid 11 through 44 )	I	J	11 - 44	1 - 34
57	57	chain 'I' and (resid 45 through 141 )	I	J	45 - 141	35 - 131
58	58	chain 'I' and (resid 142 through 191 )	I	J	142 - 191	132 - 181
59	59	chain 'I' and (resid 192 through 207 )	I	J	192 - 207	182 - 197
60	60	chain 'I' and (resid 208 through 271 )	I	J	208 - 271	198 - 261
61	61	chain 'I' and (resid 272 through 325 )	I	J	272 - 325	262 - 315
62	62	chain 'I' and (resid 326 through 384 )	I	J	326 - 384	316 - 374
63	63	chain 'I' and (resid 385 through 406 )	I	J	385 - 406	375 - 396
64	64	chain 'J' and (resid 11 through 126 )	J	K	11 - 126	1 - 116
65	65	chain 'J' and (resid 127 through 156 )	J	K	127 - 156	117 - 146
66	66	chain 'J' and (resid 157 through 178 )	J	K	157 - 178	147 - 168
67	67	chain 'J' and (resid 179 through 207 )	J	K	179 - 207	169 - 197
68	68	chain 'J' and (resid 208 through 384 )	J	K	208 - 384	198 - 374
69	69	chain 'J' and (resid 385 through 405 )	J	K	385 - 405	375 - 395
70	70	chain 'K' and (resid 11 through 44 )	K	M	11 - 44	1 - 34
71	71	chain 'K' and (resid 45 through 172 )	K	M	45 - 172	35 - 162
72	72	chain 'K' and (resid 173 through 207 )	K	M	173 - 207	163 - 197
73	73	chain 'K' and (resid 208 through 271 )	K	M	208 - 271	198 - 261
74	74	chain 'K' and (resid 272 through 320 )	K	M	272 - 320	262 - 310
75	75	chain 'K' and (resid 321 through 358 )	K	M	321 - 358	311 - 348
76	76	chain 'K' and (resid 359 through 384 )	K	M	359 - 384	349 - 374
77	77	chain 'K' and (resid 385 through 405 )	K	M	385 - 405	375 - 395
78	78	chain 'L' and (resid 11 through 44 )	L	O	11 - 44	1 - 34
79	79	chain 'L' and (resid 45 through 141 )	L	O	45 - 141	35 - 131
80	80	chain 'L' and (resid 142 through 183 )	L	O	142 - 183	132 - 171
81	81	chain 'L' and (resid 184 through 215 )	L	O	184 - 215	172 - 203
82	82	chain 'L' and (resid 216 through 271 )	L	O	216 - 271	204 - 259
83	83	chain 'L' and (resid 272 through 286 )	L	O	272 - 286	260 - 274
84	84	chain 'L' and (resid 287 through 325 )	L	O	287 - 325	275 - 313
85	85	chain 'L' and (resid 326 through 384 )	L	O	326 - 384	314 - 372
86	86	chain 'L' and (resid 385 through 405 )	L	O	385 - 405	373 - 393
87	87	chain 'M' and (resid 11 through 141 )	M	Q	11 - 141	1 - 131
88	88	chain 'M' and (resid 142 through 166 )	M	Q	142 - 166	132 - 156
89	89	chain 'M' and (resid 167 through 196 )	M	Q	167 - 196	157 - 185
90	90	chain 'M' and (resid 197 through 271 )	M	Q	197 - 271	186 - 260
91	91	chain 'M' and (resid 272 through 325 )	M	Q	272 - 325	261 - 314
92	92	chain 'M' and (resid 326 through 384 )	M	Q	326 - 384	315 - 373
93	93	chain 'M' and (resid 385 through 405 )	M	Q	385 - 405	374 - 394
94	94	chain 'N' and (resid 10 through 44 )	N	S	10 - 44	1 - 35
95	95	chain 'N' and (resid 45 through 126 )	N	S	45 - 126	36 - 117
96	96	chain 'N' and (resid 127 through 183 )	N	S	127 - 183	118 - 171
97	97	chain 'N' and (resid 184 through 232 )	N	S	184 - 232	172 - 220
98	98	chain 'N' and (resid 233 through 286 )	N	S	233 - 286	221 - 274
99	99	chain 'N' and (resid 287 through 320 )	N	S	287 - 320	275 - 308
100	100	chain 'N' and (resid 321 through 384 )	N	S	321 - 384	309 - 372
101	101	chain 'N' and (resid 385 through 405 )	N	S	385 - 405	373 - 393
102	102	chain 'O' and (resid 10 through 36 )	O	T	10 - 36	1 - 27
103	103	chain 'O' and (resid 37 through 172 )	O	T	37 - 172	28 - 163
104	104	chain 'O' and (resid 173 through 196 )	O	T	173 - 196	164 - 187
105	105	chain 'O' and (resid 197 through 384 )	O	T	197 - 384	188 - 375
106	106	chain 'O' and (resid 385 through 406 )	O	T	385 - 406	376 - 397
107	107	chain 'P' and (resid 11 through 44 )	P	U	11 - 44	1 - 34
108	108	chain 'P' and (resid 45 through 75 )	P	U	45 - 75	35 - 65
109	109	chain 'P' and (resid 76 through 141 )	P	U	76 - 141	66 - 131
110	110	chain 'P' and (resid 142 through 166 )	P	U	142 - 166	132 - 156
111	111	chain 'P' and (resid 167 through 207 )	P	U	167 - 207	157 - 194
112	112	chain 'P' and (resid 208 through 232 )	P	U	208 - 232	195 - 219
113	113	chain 'P' and (resid 233 through 271 )	P	U	233 - 271	220 - 258
114	114	chain 'P' and (resid 272 through 320 )	P	U	272 - 320	259 - 307
115	115	chain 'P' and (resid 321 through 358 )	P	U	321 - 358	308 - 345
116	116	chain 'P' and (resid 359 through 384 )	P	U	359 - 384	346 - 371
117	117	chain 'P' and (resid 385 through 405 )	P	U	385 - 405	372 - 392