PDB-9n46: Methyl-coenzyme M Reductase red1/red1-silent ensemble

ID or keywords:

Entry

Database: PDB / ID: 9n46

Title

Methyl-coenzyme M Reductase red1/red1-silent ensemble

Components

(Methyl-coenzyme M reductase I subunit ...) x 3

Keywords

METAL BINDING PROTEIN / Methanogenesis / Reductase / Metalloprotein / Cofactor F430

Function / homology

Function and homology information

coenzyme-B sulfoethylthiotransferase / coenzyme-B sulfoethylthiotransferase activity / methanogenesis / cytoplasm
Similarity search - Function

Biological species

Methanothermobacter marburgensis str. Marburg (archaea)

Method

X-RAY DIFFRACTION /

FREE ELECTRON LASER /

MOLECULAR REPLACEMENT / Resolution: 1.55 Å

Authors

Ohmer, C.J. / Ragsdale, S.W.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Methyl-coenzyme M Reductase red1/red1-silent ensemble
Authors: Ohmer, C.J. / Ragsdale, S.W.

History

Deposition	Feb 2, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 5, 2026	Provider: repository / Type: Initial release
Revision 2.0	Aug 12, 2026	Group: Derived calculations / Non-polymer description / Structure summary Category: chem_comp / pdbx_modification_feature ...chem_comp / pdbx_modification_feature / pdbx_nonpoly_atom_coordination / pdbx_nonpoly_atom_coordination_sphere / pdbx_nonpoly_atom_coordination_sphere_order Item: _chem_comp.formula

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9n46.cif.gz	3 MB	Display	PDBx/mmCIF format
PDB format	pdb9n46.ent.gz	2.2 MB	Display	PDB format
PDBx/mmJSON format	9n46.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/n4/9n46 ftp://data.pdbj.org/pub/pdb/validation_reports/n4/9n46	HTTPS FTP

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Related structure data

Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#179 - Nov 2014 Methyl-coenzyme M Reductase similarity (24)

Deposited unit

A: Methyl-coenzyme M reductase I subunit alpha

B: Methyl-coenzyme M reductase I subunit beta

C: Methyl-coenzyme M reductase I subunit gamma

a: Methyl-coenzyme M reductase I subunit alpha

b: Methyl-coenzyme M reductase I subunit beta

c: Methyl-coenzyme M reductase I subunit gamma

hetero molecules

276 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	83.323, 117.886, 125.035
Angle α, β, γ (deg.)	90.000, 92.705, 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

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Methyl-coenzyme M reductase I subunit ... , 3 types, 6 molecules AaBbCc

#1: Protein	Methyl-coenzyme M reductase I subunit alpha / MCR I alpha / Coenzyme-B sulfoethylthiotransferase alpha Mass: 60637.648 Da / Num. of mol.: 2 / Source method: isolated from a natural source Source: (natural) Methanothermobacter marburgensis str. Marburg (archaea) Strain: ATCC BAA-927 / DSM 2133 / JCM 14651 / NBRC 100331 / OCM 82 / Marburg References: UniProt: P11558, coenzyme-B sulfoethylthiotransferase
#2: Protein	Methyl-coenzyme M reductase I subunit beta / MCR I beta / Coenzyme-B sulfoethylthiotransferase beta Mass: 47279.676 Da / Num. of mol.: 2 / Source method: isolated from a natural source Source: (natural) Methanothermobacter marburgensis str. Marburg (archaea) Strain: ATCC BAA-927 / DSM 2133 / JCM 14651 / NBRC 100331 / OCM 82 / Marburg References: UniProt: P11560, coenzyme-B sulfoethylthiotransferase
#3: Protein	Methyl-coenzyme M reductase I subunit gamma / MCR I gamma / Coenzyme-B sulfoethylthiotransferase gamma Mass: 28797.234 Da / Num. of mol.: 2 / Source method: isolated from a natural source Source: (natural) Methanothermobacter marburgensis str. Marburg (archaea) Strain: ATCC BAA-927 / DSM 2133 / JCM 14651 / NBRC 100331 / OCM 82 / Marburg References: UniProt: P11562, coenzyme-B sulfoethylthiotransferase

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Non-polymers , 6 types, 1265 molecules

#4: Chemical	ChemComp-F43 / FACTOR 430 Mass: 906.580 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄₂H₅₁N₆NiO₁₃ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-TP7 / Coenzyme B / 7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE Mass: 343.334 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₁H₂₂NO₇PS / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-COM / 1-THIOETHANESULFONIC ACID Mass: 142.197 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₃S₂ / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical	ChemComp-4TI / TITANIUM ION Mass: 47.867 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: Ti
#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.: 1257 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.25 Å³/Da / Density % sol: 45.38 %
Crystal grow	Temperature: 295 K / Method: batch mode / pH: 7.5 Details: 18% Polyethylene Glycol 400, 150mM Magnesium Acetate, 100mM HEPES Sodium pH-7.5

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Data collection

Diffraction	Mean temperature: 293 K / Serial crystal experiment: N
Diffraction source	Source: FREE ELECTRON LASER / Site: SLAC LCLS / Beamline: MFX / Wavelength: 1.3007 Å
Detector	Type: RAYONIX MX340-HS / Detector: CCD / Date: Jun 10, 2024
Radiation	Monochromator: M / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.3007 Å / Relative weight: 1
Reflection	Resolution: 1.5→20.49 Å / Num. obs: 382644 / % possible obs: 99.57 % / Redundancy: 54.29 % / B_iso Wilson estimate: 22.22 Å² / CC_1/2: 0.992 / Net I/σ(I): 5.26
Reflection shell	Resolution: 1.5→1.53 Å / Mean I/σ(I) obs: 5.26 / Num. unique obs: 17958 / CC_1/2: 0.199

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Processing

Software

Name	Version	Classification
PHENIX	2.0_5936	refinement
Coot		model building
cctbx.xfel		data reduction
cxi.merge		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.55→20.49 Å / SU ML: 0.1651 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 19.0847
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.1531	2014	0.58 %
R_work	0.1229	345787	-
obs	0.1231	347801	99.88 %

Solvent computation

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

Displacement parameters

B_iso mean: 31.08 Å²

Refinement step

Cycle: LAST / Resolution: 1.55→20.49 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19136	0	182	1257	20575

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0075	39378
X-RAY DIFFRACTION	f_angle_d	0.974	53460
X-RAY DIFFRACTION	f_chiral_restr	0.0539	5848
X-RAY DIFFRACTION	f_plane_restr	0.01	7072
X-RAY DIFFRACTION	f_dihedral_angle_d	14.9794	14610

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 (%)
1.55-1.59	0.3529	144	0.3323	24401	X-RAY DIFFRACTION	98.96
1.59-1.63	0.3213	135	0.2925	24625	X-RAY DIFFRACTION	99.81
1.63-1.68	0.3065	147	0.2513	24620	X-RAY DIFFRACTION	99.99
1.68-1.73	0.2571	139	0.216	24685	X-RAY DIFFRACTION	100
1.73-1.8	0.2101	152	0.1864	24656	X-RAY DIFFRACTION	100
1.8-1.87	0.2271	137	0.1685	24727	X-RAY DIFFRACTION	99.99
1.87-1.95	0.1816	145	0.1523	24672	X-RAY DIFFRACTION	99.98
1.95-2.06	0.178	142	0.1241	24656	X-RAY DIFFRACTION	99.99
2.06-2.18	0.1591	140	0.1133	24728	X-RAY DIFFRACTION	100
2.18-2.35	0.1517	149	0.1068	24712	X-RAY DIFFRACTION	100
2.35-2.59	0.1455	137	0.1089	24762	X-RAY DIFFRACTION	99.98
2.59-2.96	0.146	152	0.112	24746	X-RAY DIFFRACTION	99.91
2.96-3.73	0.1175	144	0.1005	24805	X-RAY DIFFRACTION	99.98
3.73-20.49	0.1192	151	0.0974	24992	X-RAY DIFFRACTION	99.69

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.7084382368471	-0.20779693239429	0.099436817220728	0.45047139132622	0.094852099019194	1.338665612613	0.16457256352282	0.52140629235545	-0.29759874576103	-0.2483154435789	-0.17875872114315	0.22541251377892	0.40043866408959	-0.28605135901268	-0.022012847650792	0.40811759477243	-0.038828438578916	-0.1014379248826	0.53485290037404	-0.16946409931662	0.32051460995111	-40.025384952347	-45.400583804906	-1.3971445901493
2	0.84815482991563	-0.34545312300631	0.1209227139333	0.68185288118652	-0.086261592013882	1.0695820565341	0.037567984199772	0.19131559518824	-0.11388747509613	-0.041772725844266	-0.021781509403787	0.10703566568776	0.17085240981989	-0.14041908794751	-0.024972433083196	0.13937301266053	-0.06288517738525	-0.01723639430217	0.23119103876443	-0.011861877770766	0.18371572212116	-40.203766604783	-34.468811614942	21.737585867619
3	0.84292147273166	-0.28227037626817	-0.17683272245053	0.55947042120614	0.17345390188233	1.1091512927928	-0.10545375545483	-0.18370978256668	-0.27994082922073	0.23308714611717	0.14072500684392	0.065373919285343	0.36228568966165	0.10890704683288	-0.056811704557299	0.31096039620978	0.023327436265958	-0.009205694106485	0.18229944080978	0.062101394803617	0.21812666428594	-30.047294511313	-42.932576966415	49.144842861164
4	1.9236850399038	0.54165060434434	0.51359325239083	0.72698759109682	1.0725194382625	1.7953871784362	-0.12223956273877	-0.20106559396419	-0.062094781161015	0.26979357415256	0.036647285537454	-0.10195149218379	0.13122740392765	0.16718134527355	0.10018141369984	0.29310630287398	0.04882448016739	-0.026862428665113	0.15020620052849	0.011147316137034	0.17494733983767	-26.464129915522	-30.568873947262	54.984877814586
5	0.62785099591873	-0.23183162677558	-0.039470701739123	0.5728798214887	-0.093452580894974	0.8604966056833	0.040916080842814	0.16857252628031	-0.12238673374958	-0.07341114602259	-0.032292976854542	-0.024008211599403	0.24155809207175	0.080166661003238	-0.011304420574667	0.18410405137967	0.023411527463738	-0.02694878524595	0.21657281194509	-0.057482700032966	0.15489617715618	-19.268022960661	-40.818266730757	17.269717410229
6	0.63880603023395	-0.30188182356999	-0.35512787968628	1.5222490968701	0.85890825379478	1.972128808355	0.0020271260736483	0.15473132962352	-0.27790934048211	-0.023284023187594	0.0020884254155666	0.21234968528326	0.20600228468276	-0.28037353612101	0.0094399586200104	0.2233159204787	-0.077211552448086	-0.0074403719706617	0.22987479464493	0.012537289697103	0.2347996168581	-41.445557774366	-41.700288125828	30.586973884228
7	2.7770232986093	0.42211988197901	-0.14782704709046	3.0046975230392	-0.64765004009161	2.1279587341462	-0.15028607960528	0.46688955207707	0.14413492237249	-0.42794075620214	0.22972461528196	-0.30727821686004	-0.025220694584483	0.39983041443515	-0.0765577300321	0.19923969945978	-0.079686669760201	0.043621685072904	0.53285976652757	0.012122855273429	0.39862712943822	14.272865896435	-10.692315584255	11.110663734886
8	5.3826556962417	-1.975300513641	-2.6804765090344	1.6521241355011	1.2839186672457	1.9421386125652	0.087870892907348	0.00071377921874968	0.44307687264427	-0.1141089039688	0.043556942269642	-0.33060050622949	-0.29595075098228	0.22441105470117	-0.13976209877026	0.21069933225395	-0.071709317325398	-0.031195452138237	0.20343442861901	0.032731639307048	0.28799310909197	-9.9190502307604	4.661084773609	26.658524216612
9	1.0725431688869	0.059238738183052	-0.059108741123392	0.88614976245958	-0.16736616225441	1.398983103354	-0.019123293889903	0.05515375809469	0.30185130772542	0.10868044613138	-0.021110537729487	-0.29233310389281	-0.39425977667593	0.16596539965623	0.014955516475594	0.25910246241421	-0.045322436937066	-0.050551684243703	0.17048386687361	0.02447413324671	0.32984553438855	-14.875857242352	6.7744683882711	34.239351622305
10	0.55800129002751	-0.22031598414495	0.13625094875008	1.083004806278	-0.27948991746826	1.1549969570534	0.028399547074993	0.16065962666619	0.12563356560824	-0.091874261452289	-0.025595101171324	-0.22410385336293	-0.012607383074237	0.21740066366599	0.0011149043277707	0.11904456752507	-0.012111015696575	-0.0058898760867076	0.29999629456174	0.011241087957384	0.27317633293595	-1.4563504304084	-12.812996859488	16.556575187452
11	2.8897590383874	1.8864639084606	0.037534540026617	2.4565725738653	-0.2875259684375	0.92040790335897	-0.05805056732976	0.61901489308294	0.17250540340532	-0.34474638258699	0.014979511060997	-0.25274164004677	0.028500171750064	0.45071531686337	0.033527942425087	0.26253717569987	-0.010708176581553	0.10774559127661	0.55987689715631	0.059882896825766	0.3119998834889	3.9313725712649	-15.192910188011	-4.7462711267884
12	0.71173847477702	0.091607441472558	0.15594023921502	1.0545650959629	-0.04639873016193	0.72698024527335	0.058457261298583	0.28348911714868	0.03352955783866	-0.20453412661694	-0.0081926583512656	-0.16856708745718	0.033576914837102	0.22565085318262	-0.064524007620564	0.1540509934973	0.020591492934033	0.026600989315655	0.34848647064675	0.0069710530449861	0.1976806490627	-6.5970247635177	-20.381085654125	4.4092741861879
13	7.9847907692729	-2.2757919014771	-0.38531291477982	2.1501226909028	0.041352429414074	1.3465064306537	-0.053177074845529	0.18524286527758	0.74319921744031	-0.078430473311289	0.072088176617807	-0.5725070444171	-0.34731199815095	0.3384619948169	-0.014420363813571	0.28324314623074	-0.090901718032558	0.010730063038632	0.34270911730821	0.035333488261038	0.40816073893828	2.6727474138771	0.40100660019452	15.558036979706
14	0.7622539201276	-0.45948374164895	-0.12648366507183	1.4803152463538	0.17091077510202	1.3719968647986	0.12260856497524	0.51545984916834	0.13674386102313	-0.57870743200679	-0.091345764578819	-0.032100348250511	0.0499581461378	-0.017319969576577	-0.02873267526731	0.37242643378828	0.0012252572121407	0.029121899313207	0.58176214459089	0.065313173909278	0.22376827129178	-18.690703825532	-20.442383276883	-15.5504073897
15	4.2173109850099	0.35000607351941	-0.032152718370382	2.1839692866583	0.71161455046379	7.0553647673418	-0.048645317780608	0.57951614118037	1.0403240773918	-0.27365688105172	-0.027914240866994	-0.026090670715306	-1.0102308429589	0.27667009999533	0.066405482492778	0.43634918622671	-0.055527780180293	0.051599157432821	0.43203680755238	0.21212384017232	0.50218525885654	-6.8883922111489	1.1362087546109	-4.8100755416782
16	0.6933150224211	0.030650727394059	0.022367139160178	1.2787210628565	0.040715177306818	0.97652502832268	0.028041938356733	0.39718337376109	0.03267082217675	-0.34673451634173	-0.024300750946686	0.021230451271994	0.097466234748613	0.0616412786717	0.0026050409699096	0.27429433121975	0.040571165471448	-0.018699633337524	0.44715988919419	0.003961468887651	0.15414950593294	-25.060286803457	-23.759141597188	-9.9303919675738
17	1.4201405430528	0.074781914161599	0.53190378080878	1.9334149622218	1.0310507800254	2.5529187556034	0.068249172809335	0.46572732292566	-0.071140886262748	-0.72035714810374	-0.022142315046108	0.34168946354382	0.098759831536743	-0.25605688466307	-0.034910402515815	0.51771040829124	-0.018115858086068	-0.1064156607546	0.65540459265373	0.024440088122837	0.22522561304613	-33.463387610118	-27.861641959148	-19.787286004548
18	1.819182847803	0.64281836450312	0.0373675360127	1.8748632234522	1.2263017522408	3.9318670656136	0.049655406303558	0.52053948006778	-0.31063350387402	-0.28313492679417	-0.11278909614792	-0.02936831805975	0.35054596193904	-0.10366404853043	0.070169397502316	0.40000171333948	0.079642039544697	0.0038554397722394	0.43955667350814	-0.11869966413964	0.22154420372916	-15.865537904795	-43.841138365652	-8.6949691044974
19	1.5548543161476	-0.97357728885314	-2.525251995341	3.6818722281525	0.91438883932894	4.2519227863378	0.046064028577576	0.23319674893944	-0.21811937686553	-0.15291909833044	0.029895900330556	-0.33357843184056	0.068026562868028	0.69065125743474	-0.12785189349269	0.20557691305681	0.13434161111315	0.032859210873799	0.37773163404793	-0.023833052515896	0.26790274183152	-0.62248285601969	-37.681951768263	6.1225725759868
20	0.90769273907319	0.064773866991647	-0.44666089905085	1.1935823206397	0.52018202201924	2.2611340981211	-0.096569623439085	-0.35579726610073	-0.015198546089635	0.45967093489218	0.10686034211659	0.31210831728497	-0.1241466592018	-0.58355951129484	0.031385694741291	0.36320829493529	0.077774180842445	0.10657503856353	0.55379719699049	0.041165704667212	0.24994364838887	-55.418017138828	-17.494489736536	66.485571809081
21	0.56723240672117	-0.15093468685607	0.092373776398389	0.76782930127594	-0.40104720393644	1.4920403619296	-0.020935920732356	-0.095991958606352	-0.094396933864151	0.15762510476285	0.027865399255168	0.082955124402018	0.0210141536859	-0.20421739885689	-0.016994455545717	0.14531717353522	-0.0024309337464135	0.013446329907673	0.21935811330582	0.038417194977641	0.1606196513617	-45.977907099707	-23.864431066578	43.500154046191
22	0.56120975748872	-0.18999740319592	0.1492936547375	1.4399063692224	0.43754794773841	1.2130704254513	-0.0086429483266112	0.23312230805443	0.07481730699819	-0.21685429737072	-0.02674491993633	0.070696159522343	-0.17181889068308	-0.097446756508589	0.028060680292618	0.14340803919658	-0.0058796291978278	-0.03978571149162	0.30868976362802	0.060797414919266	0.16468540978681	-44.096818982415	-13.562376299914	11.165561367178
23	0.61187465838517	-0.32764169217364	0.37320423222389	1.982389409278	0.05997841992143	1.5808508925949	-0.097479066259215	0.10009817001765	0.12352725781593	-0.051125109652663	0.07165103687425	0.19018364636953	-0.34862693554241	-0.21092355763626	0.025897536190249	0.16541376205464	0.024037285099482	-0.012049954023356	0.26543752536638	0.070387098658065	0.1854619448445	-45.685245077243	-5.3467691572443	23.19275511181
24	0.96126493896411	0.55412435267235	-1.6459747826771	2.5073539257902	-0.80780367465624	2.9807836457396	0.06375530023624	0.21947950636708	0.13278399123805	-0.14854135085962	-0.069270901272569	-0.063814240849516	-0.12323251571412	0.068199189969115	0.013477261362223	0.12336232643346	0.018686530052121	-0.0048443618698564	0.21634803070152	0.036361642785545	0.15796574975301	-32.669382034269	-14.834464662612	11.07474148316
25	0.42833650262065	0.011388035459056	0.029215140802322	0.73167267436083	-0.17646785005776	0.95573059769286	-0.070511790849921	-0.084911711896556	0.13701751955073	0.23518832068148	0.096294247229347	0.015587515394174	-0.28599491176061	-0.20253530685941	-0.026977989932606	0.24215269988389	0.077823855013524	-0.01313100559095	0.18096469853843	-0.011302456087265	0.15376791382564	-38.068876347736	-3.7542942952935	48.783218334526
26	1.322455542497	-1.3814931399537	-0.7667679122233	1.6340398588893	1.1435684137625	2.4292255590528	-0.058465206356731	0.022710484914026	-0.10096690108087	0.19877273968995	0.036487065042646	0.25087004522315	0.10931008452164	-0.34318930912195	0.047464824753467	0.11646307045623	-0.015351601141397	-0.0022363239215857	0.29403973087733	0.049711427270225	0.16723338679202	-52.200997181868	-20.521619358598	34.572566649942
27	0.76666399044821	0.96109788737983	0.76665402694981	3.3377526484545	2.1524250435512	2.530772365795	-0.10343844176992	-0.15262784020124	0.15962745586997	0.075095780267684	0.16092594433778	-0.19267065180026	-0.20511407383328	0.40767280937542	-0.056378454215548	0.22496873873136	-0.072142116436064	-0.080548059212546	0.45022528216547	-0.043911015994568	0.38621990071512	5.9169268744656	-1.9869103906886	52.742217709511
28	0.83561835311459	0.089846115991914	0.044123258008373	1.0168364085043	0.0013076383452977	0.51663282624236	0.010893386084077	-0.011238989677446	-0.010679143166042	0.13500149198397	0.001769131212061	-0.32473264300057	0.12055916822022	0.33015559545205	0.0036286848872006	0.17856283168582	0.061106004531418	-0.072285817794983	0.36712025981424	-0.015098505885569	0.26084720382908	2.5546768667006	-30.523145602877	33.775986210963
29	0.78238370583837	-0.042182969628773	-0.056648478415174	0.37484510522441	-0.22991847284646	0.75866015976446	-0.016192128439619	-0.23440839212775	0.10762830944493	0.23109402324969	0.067839011872204	-0.15548049463254	-0.053365410715027	0.1685067441667	-0.058999421922212	0.2773752941289	0.00065641632689532	-0.087699284224859	0.27399701178584	-0.070147747291767	0.2312451310441	-10.604991008383	-6.3750680419566	61.0525324856
30	4.3607482407967	3.6636152069452	1.1671812636561	8.151689002485	2.1681441446231	1.9580223545953	-0.18772006964906	0.11616392951027	0.013798346936879	-0.089482005149522	0.21539329233342	-0.76541939316292	-0.092244264806633	0.59512833654393	-0.024106481568668	0.28207492959023	0.0062707551817017	-0.11697045206411	0.53372982061078	-0.031934311507332	0.34117997986415	7.7694243530986	-12.408686322167	52.566250275972
31	1.3329388222856	1.256978080983	-0.94914172090498	2.7706188990458	-0.18884168363893	1.1769333495049	0.12205754481971	-0.56424974982403	-0.039438263231763	0.62376317461426	-0.11599005077798	-0.1950076106859	-0.15017411792654	0.39323242563873	-0.030415060998094	0.55751402492729	0.0733066058758	-0.061128110526211	0.54153065525113	-0.080284519389992	0.20897270752212	-26.707427208905	-5.8581180372237	83.648225958092
32	2.8573829642545	0.70609876815262	-0.80032498399699	2.2287975483537	-1.167448460271	1.708218797203	-0.044725253912428	-0.68404367897264	-0.38555754229651	0.24759697112289	-0.053053435842966	-0.32683814694691	0.2390458229316	0.39222488807152	0.11628907741534	0.49718499099937	0.12661836240118	-0.15969999422191	0.47079357989924	-0.00015368511965567	0.2744798302194	-9.811240039981	-28.391446036694	76.495298227941
33	0.83172464992503	-0.13446416372391	-0.040461639872017	0.52924509931785	-0.060386274390974	0.71071714376946	-0.057332271419691	-0.32422661971377	-0.020017669558512	0.31272980530646	0.087959431565755	-0.082014384640703	-0.03290214113461	0.09796696697155	-0.031416304055935	0.45452739780124	0.074211402612187	-0.073951019499544	0.35655332835681	-0.007566308654	0.18840177897296	-24.562179445816	-18.650533204656	76.308674674962
34	0.88167688264798	0.86485442704186	-1.1261655121209	1.1120458298647	-0.24831286589116	4.3937060639873	0.00016959975282111	-0.4438436618905	-0.23403523152182	0.39411330956247	0.095374939079493	0.035251882562753	0.18385194160647	-0.30065616665625	-0.081328071741032	0.47104622235615	0.038887312603502	0.01837332583323	0.44873817688987	0.082371164014545	0.21862904871248	-41.273264418053	-26.28233957795	79.185452434622
35	1.6633027338619	-0.31702195962527	-0.54164367226302	3.4552591908623	1.4156651922412	1.6279331865706	-0.038272214595134	-0.50318810077082	-0.077820720560031	0.86293123490619	-0.045262366812501	0.18945717386067	-0.2835649846306	-0.12058347798403	0.085985548285454	0.7842830600926	0.021956310830819	-0.017362622327747	0.61514140311357	0.035265333993463	0.22592186806406	-39.061944132293	-16.219466950541	87.572632594203
36	1.0474587704982	0.81748903629887	0.48201835677694	1.4935929094114	0.88993160494487	0.53080177383353	0.18667454813508	-0.22769093280064	0.26053302728885	0.3847436469109	-0.17183409468364	0.29627829944118	-0.45340156473127	-0.26422349717482	0.015025692164961	0.75362173615884	0.18156537041663	0.02910169791481	0.41403024099387	-0.067285034629717	0.26620913947817	-39.661125935719	0.10408271629478	74.928220232272
37	2.230531113698	-2.3226497921272	-1.771543651339	3.4004422007132	3.2731024910008	3.4791116077208	0.092196642585231	-0.31298419002931	0.39949296350656	0.33842498033731	0.12382194866689	-0.10606058060501	-0.28888675891621	0.41182034300832	-0.34937664382471	0.59447516590782	-0.010632259166326	-0.11806551294986	0.22891202701569	-0.087750583476673	0.29503368929569	-24.691104132634	8.6548610417536	61.010492687917

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 2 through 34 )	A	A	2 - 34	1 - 33
2	2	chain 'A' and (resid 35 through 118 )	A	A	35 - 118	34 - 117
3	3	chain 'A' and (resid 119 through 219 )	A	A	119 - 219	118 - 218
4	4	chain 'A' and (resid 220 through 256 )	A	A	220 - 256	219 - 255
5	5	chain 'A' and (resid 258 through 512 )	A	A	258 - 512	257 - 511
6	6	chain 'A' and (resid 513 through 549 )	A	A	513 - 549	512 - 548
7	7	chain 'B' and (resid 2 through 32 )	B	F	2 - 32	1 - 31
8	8	chain 'B' and (resid 33 through 59 )	B	F	33 - 59	32 - 58
9	9	chain 'B' and (resid 60 through 184 )	B	F	60 - 184	59 - 183
10	10	chain 'B' and (resid 185 through 245 )	B	F	185 - 245	184 - 244
11	11	chain 'B' and (resid 246 through 278 )	B	F	246 - 278	245 - 277
12	12	chain 'B' and (resid 279 through 407 )	B	F	279 - 407	278 - 406
13	13	chain 'B' and (resid 408 through 443 )	B	F	408 - 443	407 - 442
14	14	chain 'C' and (resid 2 through 55 )	C	G	2 - 55	1 - 54
15	15	chain 'C' and (resid 56 through 73 )	C	G	56 - 73	55 - 72
16	16	chain 'C' and (resid 74 through 177 )	C	G	74 - 177	73 - 176
17	17	chain 'C' and (resid 178 through 213 )	C	G	178 - 213	177 - 212
18	18	chain 'C' and (resid 214 through 227 )	C	G	214 - 227	213 - 226
19	19	chain 'C' and (resid 228 through 249 )	C	G	228 - 249	227 - 248
20	20	chain 'a' and (resid 2 through 34 )	a	I	2 - 34	1 - 33
21	21	chain 'a' and (resid 35 through 118 )	a	I	35 - 118	34 - 117
22	22	chain 'a' and (resid 119 through 175 )	a	I	119 - 175	118 - 174
23	23	chain 'a' and (resid 176 through 219 )	a	I	176 - 219	175 - 218
24	24	chain 'a' and (resid 220 through 256 )	a	I	220 - 256	219 - 255
25	25	chain 'a' and (resid 258 through 513 )	a	I	258 - 513	257 - 512
26	26	chain 'a' and (resid 514 through 549 )	a	I	514 - 549	513 - 548
27	27	chain 'b' and (resid 2 through 48 )	b	L	2 - 48	1 - 47
28	28	chain 'b' and (resid 49 through 184 )	b	L	49 - 184	48 - 183
29	29	chain 'b' and (resid 185 through 407 )	b	L	185 - 407	184 - 406
30	30	chain 'b' and (resid 408 through 443 )	b	L	408 - 443	407 - 442
31	31	chain 'c' and (resid 2 through 32 )	c	M	2 - 32	1 - 31
32	32	chain 'c' and (resid 33 through 69 )	c	M	33 - 69	32 - 68
33	33	chain 'c' and (resid 70 through 155 )	c	M	70 - 155	69 - 154
34	34	chain 'c' and (resid 156 through 196 )	c	M	156 - 196	155 - 195
35	35	chain 'c' and (resid 197 through 213 )	c	M	197 - 213	196 - 212
36	36	chain 'c' and (resid 214 through 227 )	c	M	214 - 227	213 - 226
37	37	chain 'c' and (resid 228 through 249 )	c	M	228 - 249	227 - 248

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