PDB-6xrr: Structure of SciW bound to the Rhs1 Transmembrane Domain from Sal...

Basic information

• Entry: Database: PDB / ID: 6xrr
• Title: Structure of SciW bound to the Rhs1 Transmembrane Domain from Salmonella typhimurium

Components

• Putative cytoplasmic protein
• RHS repeat protein

• Keywords: CHAPERONE / SciW / Rhs1 / Salmonella / Type VI secretion / T6SS

Function / homology

Function:

membrane => GO:0016020 / membrane

Domain/homology:

Bacterial toxin 47 / Bacterial toxin 47 / Inner membrane lipoprotein DcrB/EagT6 / DcrB / Mog1/PsbP, alpha/beta/alpha sandwich / Domain of unknown function DUF6531 / RHS protein / Domain of unknown function (DUF6531) / Mog1/PsbP, alpha/beta/alpha sandwich / Protein Transport Mog1p; Chain A / RHS protein / PAAR motif / PAAR motif / RHS repeat / RHS Repeat / YD repeat / Rhs repeat-associated core / : / Quinoprotein amine dehydrogenase, beta chain-like / 3-Layer(aba) Sandwich / Alpha Beta

Component:

RHS repeat protein / RHS repeat protein / Cytoplasmic protein

• Biological species: Salmonella typhimurium (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
• Authors: Sachar, K. / Ahmad, S. / Whitney, J.C. / Prehna, G.

Funding support

Canada, 1items

Organization	Grant number	Country
Natural Sciences and Engineering Research Council (NSERC, Canada)	RGPIN-2018-04968	Canada

• Citation: Journal: Elife / Year: 2020; Title: Structural basis for effector transmembrane domain recognition by type VI secretion system chaperones.; Authors: Ahmad, S. / Tsang, K.K. / Sachar, K. / Quentin, D. / Tashin, T.M. / Bullen, N.P. / Raunser, S. / McArthur, A.G. / Prehna, G. / Whitney, J.C.

History

Deposition	Jul 13, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 30, 2020	Provider: repository / Type: Initial release
Revision 1.1	Mar 6, 2024	Group: Advisory / Data collection / Database references Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Apr 3, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model

Assembly

Deposited unit

E: Putative cytoplasmic protein

I: Putative cytoplasmic protein

J: RHS repeat protein

A: Putative cytoplasmic protein

B: Putative cytoplasmic protein

C: RHS repeat protein

D: Putative cytoplasmic protein

F: Putative cytoplasmic protein

G: RHS repeat protein

H: Putative cytoplasmic protein

K: Putative cytoplasmic protein

L: RHS repeat protein

hetero molecules

Summary:

• 162 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	161,871	24
Polymers	160,718	12
Non-polymers	1,153	12
Water	20,141	1118

1

E: Putative cytoplasmic protein

I: Putative cytoplasmic protein

J: RHS repeat protein

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 40.5 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	40,468	6
Polymers	40,180	3
Non-polymers	288	3
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	8330 Å2
ΔGint	-101 kcal/mol
Surface area	15610 Å2
Method	PISA

2

A: Putative cytoplasmic protein

B: Putative cytoplasmic protein

C: RHS repeat protein

hetero molecules

Summary:

• defined by author&software
• 40.8 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	40,756	9
Polymers	40,180	3
Non-polymers	576	6
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	8760 Å2
ΔGint	-120 kcal/mol
Surface area	15950 Å2
Method	PISA

3

D: Putative cytoplasmic protein

F: Putative cytoplasmic protein

G: RHS repeat protein

hetero molecules

Summary:

• defined by author&software
• 40.3 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	40,276	4
Polymers	40,180	3
Non-polymers	96	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7040 Å2
ΔGint	-55 kcal/mol
Surface area	15670 Å2
Method	PISA

4

H: Putative cytoplasmic protein

K: Putative cytoplasmic protein

L: RHS repeat protein

hetero molecules

Summary:

• defined by author&software
• 40.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	40,372	5
Polymers	40,180	3
Non-polymers	192	2
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7920 Å2
ΔGint	-80 kcal/mol
Surface area	15220 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	105.306, 105.306, 248.364
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	152
Space group name H-M	P3121
Space group name Hall	P312"
Symmetry operation	#1: x,y,z #2: -y,x-y,z+1/3 #3: -x+y,-x,z+2/3 #4: x-y,-y,-z+2/3 #5: -x,-x+y,-z+1/3 #6: y,x,-z

Components

#1: Protein

E I A B D F H K
Putative cytoplasmic protein

Details:

Mass: 16611.746 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) (bacteria)
Strain: LT2 / SGSC1412 / ATCC 700720 / Gene: STM0290 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q7CR57

#2: Protein

J C G L
RHS repeat protein

Details:

Mass: 6956.042 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Salmonella typhimurium (bacteria) / Gene: D8W49_24030, DVZ53_24005 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A5X2E0H7, UniProt: A0A0F7J3Q3*PLUS

#3: Chemical

E-201 E-202 E-203 A-201 A-202 B-201 B-202 B-203 B-204 D-201 H-201 K-201
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: SO₄

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 1118 / 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: 2.47 ų/Da / Density % sol: 50.27 %
• Crystal grow: Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 5.5 ; Details: 25mg/mL protein, 0.2M Ammonium sulfate, 0.1M Bis-TRIS pH 5.5, 25% (w/v) PEG 3350

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.97895 Å
• Detector: Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Dec 5, 2019
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97895 Å / Relative weight: 1
• Reflection: Resolution: 1.9→91.2 Å / Num. obs: 126623 / % possible obs: 99.9 % / Redundancy: 9.9 % / B_iso Wilson estimate: 30.34 Ų / CC_1/2: 0.999 / R_merge(I) obs: 0.057 / Net I/σ(I): 11.6
• Reflection shell: Resolution: 1.9→2 Å / R_merge(I) obs: 0.346 / Mean I/σ(I) obs: 1.26 / Num. unique obs: 12473 / CC_1/2: 0.539 / % possible all: 99.6

Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
XDS		data reduction
XDS		data scaling
PHENIX		phasing
PHENIX		model building
Coot		model building

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: SciW

Resolution: 1.9→91.2 Å / SU ML: 0.2265 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 20.6234
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2133	6333	5 %
Rwork	0.1864	120272	-
obs	0.1877	126605	99.92 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 42.85 Ų

Refinement step

Cycle: LAST / Resolution: 1.9→91.2 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10466	0	60	1119	11645

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0045	10772
X-RAY DIFFRACTION	f_angle_d	0.6799	14612
X-RAY DIFFRACTION	f_chiral_restr	0.0453	1620
X-RAY DIFFRACTION	f_plane_restr	0.004	1907
X-RAY DIFFRACTION	f_dihedral_angle_d	16.4027	3960

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
1.9-1.92	0.3419	208	0.3298	3880	X-RAY DIFFRACTION	97.89
1.92-1.94	0.3436	210	0.3023	3980	X-RAY DIFFRACTION	99.98
1.94-1.97	0.2756	205	0.273	3927	X-RAY DIFFRACTION	99.98
1.97-1.99	0.2742	208	0.2584	3995	X-RAY DIFFRACTION	100
1.99-2.02	0.265	211	0.2492	3946	X-RAY DIFFRACTION	100
2.02-2.04	0.286	208	0.2485	3965	X-RAY DIFFRACTION	100
2.04-2.07	0.2738	212	0.243	4019	X-RAY DIFFRACTION	100
2.07-2.1	0.247	208	0.2329	3947	X-RAY DIFFRACTION	100
2.1-2.14	0.2413	208	0.2166	3952	X-RAY DIFFRACTION	100
2.14-2.17	0.2401	208	0.2108	3995	X-RAY DIFFRACTION	100
2.17-2.21	0.248	210	0.2137	3961	X-RAY DIFFRACTION	100
2.21-2.25	0.2476	206	0.21	3993	X-RAY DIFFRACTION	100
2.25-2.29	0.227	212	0.2086	3978	X-RAY DIFFRACTION	100
2.29-2.34	0.2451	213	0.1978	4016	X-RAY DIFFRACTION	100
2.34-2.39	0.2251	210	0.2057	3968	X-RAY DIFFRACTION	100
2.39-2.45	0.2527	206	0.2096	3984	X-RAY DIFFRACTION	100
2.45-2.51	0.2403	212	0.2025	4004	X-RAY DIFFRACTION	100
2.51-2.58	0.2243	212	0.1972	3977	X-RAY DIFFRACTION	100
2.58-2.65	0.2336	208	0.199	3998	X-RAY DIFFRACTION	100
2.65-2.74	0.2319	212	0.2012	3981	X-RAY DIFFRACTION	100
2.74-2.84	0.2176	209	0.1906	4028	X-RAY DIFFRACTION	100
2.84-2.95	0.224	212	0.188	4007	X-RAY DIFFRACTION	100
2.95-3.08	0.205	215	0.19	4040	X-RAY DIFFRACTION	100
3.08-3.25	0.2253	210	0.1862	4015	X-RAY DIFFRACTION	100
3.25-3.45	0.2013	213	0.1682	4038	X-RAY DIFFRACTION	100
3.45-3.71	0.1857	212	0.1541	4041	X-RAY DIFFRACTION	100
3.72-4.09	0.1853	214	0.1588	4082	X-RAY DIFFRACTION	100
4.09-4.68	0.159	215	0.1345	4091	X-RAY DIFFRACTION	100
4.68-5.9	0.1669	218	0.1496	4142	X-RAY DIFFRACTION	100
5.9-91.2	0.2192	228	0.2	4322	X-RAY DIFFRACTION	99.78

Refinement TLS params.

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

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	3.38504378581	-2.20838676733	0.112312976189	6.96647131907	4.27741721787	7.9808862014	0.0757064351642	0.418624220858	0.569167212402	-0.306767511	0.105025307939	-0.994917524581	-0.622047546285	0.693643171523	-0.192767243889	0.29965446435	-0.0619642671869	0.00742884331843	0.32782904046	0.125928130613	0.424854878	-14.952230325	24.8990485181	-60.8300559399
2	2.1561623383	-0.52297344079	0.947643875362	1.66262708167	-1.19285477487	2.59878184689	0.0776222141767	0.160254986245	-0.0345471648541	-0.0146058870392	-0.0590347575597	-0.00634627142426	0.0380595145522	0.0212504054168	0.000330662280401	0.257941972995	0.0275010315448	0.017833551611	0.184381581498	-0.00582586774103	0.196032077487	-35.5308256993	27.1553367289	-70.4079978839
3	5.10200011981	0.897793806587	1.78076786159	2.90303356076	1.96317552608	6.14102465691	0.144814441817	0.0182587477982	-0.238233069169	0.248532055462	-0.191113638166	-0.0437375135173	0.183942154323	-0.085310216315	0.151814423686	0.278691654985	0.0645320287451	0.00193413013068	0.195440926919	0.0351108292929	0.196446020706	-38.7126985098	30.0036073285	-70.3811836598
4	2.8295954402	1.03014126367	-2.37978122504	1.46010620982	0.032868501757	3.01528094841	0.1318405472	0.150834866922	-0.0149361694383	-0.0226431272348	-0.128433934907	0.0287520590395	-0.0228657708895	-0.0331502095301	-0.00766087994598	0.26638723545	0.0326153110636	0.00139654281127	0.185027331072	0.0474591934405	0.216364511162	-36.047502964	29.0622799378	-68.0279265547
5	8.88789758499	-1.79031101646	-0.999027913306	2.25739810943	0.369136699003	2.43144543325	-0.0518079189289	-0.221182722192	0.44648358904	0.0622610658289	0.083557956624	-0.0925037932452	-0.101075182569	0.10028989274	0.0421850529975	0.330843872337	0.0203200944722	-0.0159322002171	0.153596213206	0.0131302245827	0.203284842501	-36.7574862882	36.7068148128	-61.1094065999
6	4.52005004157	-3.28349869818	-3.76668408733	8.59937947082	3.04099916732	4.26094395955	-0.332098337293	-0.746183528647	0.309320389918	0.563072876284	0.363587649665	0.397960749526	-0.518685252423	0.0718043946576	-0.0557730884244	0.410483882146	0.0654479651335	-0.0382064540536	0.350590139583	0.0266652750731	0.276963772461	-27.756415474	34.1230978758	-54.6827561904
7	6.17762704961	-2.64006554016	-1.60656221719	4.45516720415	-0.122818675104	4.79618738187	-0.0956515249184	0.388255245986	-0.083705560724	-0.0639705773474	-0.0710562236167	0.0146837432508	0.0354394403109	-0.219651981282	0.237160164291	0.185023085881	-0.0247557117125	-0.0255542504283	0.175833312952	-0.000313507797288	0.201400743571	-24.2920914982	17.9508357069	-59.0276739419
8	3.51445385585	0.20284359358	0.904199366844	3.84923586895	0.64613981415	4.79766863198	-0.0548395432773	-0.101618086487	-0.458419489586	0.647661506194	0.113743628776	0.48987824275	0.332074661825	-0.252742868559	-0.0518192821799	0.333526016926	0.0481008722648	0.0672853253902	0.158170713462	0.0654558243704	0.383953708589	-25.2155940252	4.00929816821	-47.9889323219
9	2.8822828363	0.282458694897	0.716303976007	5.96430102919	0.99853397894	3.77111619373	-0.0558609733777	0.14543613713	-0.26567291229	0.0307491770986	0.125127806799	-0.413608796632	-0.093794259418	0.262568966207	-0.0753765711695	0.166238604444	0.0418552306239	-0.0123572652432	0.172056152752	0.0155903378583	0.25431906169	-15.4113277579	10.7167225819	-53.7228392744
10	2.8816506884	2.0771658781	-2.81406262383	3.35475363576	-3.58160509183	4.2830331028	0.458959201578	-0.773106420496	1.252481272	0.921577645087	0.234106210299	-0.276210986686	-1.05574826141	0.261181976527	-0.892790760227	0.541971697762	-0.0534947569632	-0.0665027590289	0.367966744229	-0.0635023754523	0.606592178644	-14.3240230151	26.4392980998	-48.0443085395
11	4.73746764299	-4.80862053442	2.83796298205	5.55365297878	-5.03249945077	8.43706621884	-0.0138601773403	-0.310027856639	-1.6175413951	-0.730064055127	0.261224974749	0.855360447172	0.933332421282	-0.826885620459	-0.264032346692	0.449033407401	-0.0325548681762	0.0200961728638	0.321662952709	0.0260641975722	0.49434019352	-39.945518527	16.0714855626	-56.7087253452
12	2.92232098111	-2.42198631932	-1.70623114565	3.77125612794	1.55913383334	2.05032468506	0.140326727252	0.284345579557	-0.327388753468	-0.151398297864	-0.0276841914202	0.245765638635	-0.232679251549	-0.328820283011	-0.215790076198	0.23751620932	0.0256077171004	-0.00478726637137	0.244059043143	-0.00965826171455	0.313141739347	-25.6394579127	9.80027258403	-59.1970247433
13	8.09440627117	-5.56188678247	-2.11093834872	3.95223384387	1.24499365716	1.27349754572	-0.119043572162	0.575554251346	-0.140472841684	-0.504572244224	0.0961142749686	-0.135136986239	0.201777054726	-0.493754915971	-0.0851557292443	0.477653732821	0.0511263026345	-0.125053362328	0.425128178213	-0.0967147690206	0.45613643105	-27.4517456547	12.1945631606	-71.1088670206
14	3.95774465435	4.41780390444	-1.65688547898	9.99836852397	-4.27481959171	4.95633980695	0.13154777817	0.047922866636	-0.620383004026	0.0410972190724	-0.251041188157	-0.432806228567	0.400893969654	-0.0693730344979	0.0540611205334	0.363957912375	-0.00558744767362	-0.0187849689573	0.261815247428	-0.0606294344141	0.308876326306	-33.4796595362	18.6403463358	-67.9288504457
15	2.26128273655	1.50692604115	-2.23902597764	2.06112241651	-1.72740746243	2.30595728529	-0.616838696867	0.804206668295	-0.188201551961	-0.925033871155	-0.176454556399	-0.86313018751	0.484378152279	-0.634256130766	0.950229772087	0.713817429196	-0.00724226394169	-0.110086949105	0.633517750589	-0.120475607677	0.649409312494	-34.7428633047	7.22504849841	-63.1531870652
16	8.3415129628	-1.4632724138	3.68004670013	4.28111440497	1.47794664642	2.8012486836	-0.265505886783	2.2616466707	0.789353924533	-1.78324221413	-0.257104586059	0.113705626736	0.0604390938404	0.58177845143	0.89893559544	0.859610614443	-0.280047413833	0.00685497918965	0.735657331186	0.0416280677264	0.469477659725	19.5759909173	12.9565212197	-77.7347599992
17	6.08968336204	-0.196942983118	0.703340202221	5.07078390469	-0.256779888201	1.78917892637	0.0259985618505	0.35476517662	0.0237181755038	-0.299320854854	-0.131494743466	-0.242174967639	0.131183756468	-0.0844597420157	0.123418504221	0.490929506857	-0.20121119729	0.0818649840368	0.327379955018	0.0164109279641	0.251384475186	22.6388422275	14.8680870668	-68.1103000168
18	3.51995548128	-0.185765602197	-1.21876754441	3.21239086111	1.43537750899	2.47554966635	-0.0157643959767	-0.0347809473039	-0.120790091171	0.406423906646	0.0293507718611	0.230942879506	0.420579550514	-0.201080860641	-0.0496950847317	0.28137550364	-0.0729231381212	-0.0199559806428	0.173930488614	0.000551657770382	0.226998480433	32.1068186045	29.4049285733	-65.1474595376
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25	4.08797390762	0.249174974993	-0.174246351918	6.7306892298	4.53925030164	8.51233887813	0.0802086575313	0.152676864582	-0.0759103900072	0.0457922518287	0.0513685321485	-0.535586955483	0.0988964471581	0.0396048990271	-0.234963827834	0.21606812134	-0.0155647087536	-0.00339105794019	0.157407347274	0.0277054838821	0.274701064177	8.27393197213	43.1999338216	-22.4629951148
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28	5.42563502935	-2.84581914863	3.3200814109	7.22265643853	-3.86837060643	4.6423290712	-0.378914010084	-0.446078269484	0.50168875004	0.69713829543	0.219401216762	-0.376011010106	-0.700671599272	-0.39325194039	0.155972598017	0.610539226326	-0.228833349604	0.0520192084069	0.355847301144	-0.0267295833502	0.306989381356	16.7330895674	14.5909642944	-59.5619607771
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35	3.57084810027	-1.87340829008	2.99489190797	2.17699809536	-0.589791518999	3.32668547321	0.811274754373	-1.06770694162	0.240354839018	-0.485323544643	0.783537173582	0.348239469373	-0.4660651988	-0.105217791091	-1.0324854345	1.01363026571	-0.235957131813	0.01052245336	0.645875991754	-0.216049438454	0.984473317474	19.4919855949	25.6001854379	-48.6485910477
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37	4.14926562821	-1.98170510685	1.3302758414	6.93041214198	1.22373079206	5.37289251379	0.0824518723034	-0.125767459857	0.129743699149	0.510458302947	-0.068253965793	-0.62557964646	-0.291883003056	0.362403348353	-0.00241867879992	0.423839504067	-0.116384521044	-0.0483606615453	0.349282905241	0.00662060388013	0.173279174688	5.548727937	69.5343449964	-62.0734184474
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39	5.80076730956	0.725783031806	0.272533276778	3.57810105184	-0.119536126715	3.46466308968	-0.0464618513109	-0.169147671649	-0.0483230788773	0.221559833943	-0.0448999757969	0.101638070378	0.06605432924	0.0184530479144	0.108040189288	0.270849003392	0.0388877919723	-0.022998491367	0.276718720548	-0.0296209535786	0.155396639976	-3.12783006965	61.3686944327	-76.4286507877
40	9.6267365706	4.71758698739	1.51617434671	6.99233793393	0.721669365944	3.65761499575	-0.0504301360979	-0.280894529531	0.138857725401	0.0579641342037	-0.0479433221352	0.0764017237655	-0.46591906045	-0.196615968169	0.128923895941	0.353975924368	0.0539466077763	0.00245259458317	0.300987426718	-0.0198198778452	0.167707884164	-7.0878193022	71.7040803103	-77.4192908261
41	3.69437459894	3.64414925074	2.67820476287	4.18840665968	3.00860876254	2.74613722361	0.258965957091	-0.0130221894051	-0.259129741747	0.267126435988	0.161172479425	-0.644235868648	0.0832286443051	0.462790303952	-0.423379311197	0.291340971284	0.0380388538444	-0.0238139874413	0.286305006336	-0.00819969363687	0.384462545489	10.7508542657	32.0284297542	-25.8132324452
42	3.68618731428	1.04579790603	3.2836236237	4.08377119034	1.02988735721	8.17643434783	-0.0593744043377	-0.0842464110965	0.12252865177	0.0910499092808	0.0684491052365	0.282664359499	-0.138705269081	-0.258337189151	0.0189226906999	0.228554527663	0.0525734488773	0.0376472292519	0.136533438921	-0.0173515753867	0.310578911408	-2.00315940183	23.167779005	-21.7633205029
43	2.52684352716	-0.333689115393	-0.208840804409	3.07595889825	0.274506513025	3.0607936655	0.0381143891824	-0.182091216374	-0.225867732098	0.473396186541	-0.0851421677257	0.201100828127	0.351964640945	-0.0874702446731	0.0280306661804	0.390384427708	0.0045505933305	0.0160299029881	0.143551070625	0.0135048018483	0.310030529145	-1.57805862421	10.0344579714	-13.8487805623
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45	3.83487575565	4.35485006934	-2.11233027165	5.41802995627	-1.13514178037	2.36769446359	-0.105928577224	0.443992035611	0.166075464624	-0.153636213014	0.263070706121	0.164151122761	0.2258351495	-0.174785638103	-0.0733501736108	0.32392164456	0.00368617760039	-0.0368868655729	0.155293031839	-0.022213807311	0.292272478036	-2.67845209564	10.0826852059	-29.7356985561
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47	3.16051075412	-0.513279835641	1.03548642378	4.68469358274	-0.346776057313	2.33268343022	-0.0318488576608	-0.0587905661097	-0.117232504387	0.484243419329	-0.0515866237402	0.680791636276	0.27843419402	-0.158954366609	0.0953521923759	0.280033222853	-0.00459416992615	0.065024558265	0.171991332964	-0.0100179628892	0.384026418643	-7.20591419805	20.8013485013	-15.4552596817
48	6.0766840091	3.93608648628	-0.504266440574	7.82440346774	-1.42556165659	1.4300008612	-0.365097569209	-0.0273653510869	-0.481965673472	-0.0828104891407	0.311940502804	0.94704536468	0.159176973844	-0.223741787084	0.0945391862657	0.289710604146	0.0303819780331	0.0487773854984	0.263113846671	-0.0233468497124	0.501216233886	-11.1003830413	32.2031614227	-20.6059593465
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51	4.51116862211	-4.3182578388	3.59773118656	4.55239848049	-3.44004148504	3.02989749776	-0.176785892059	0.728996584475	0.548524798678	-1.01539502274	0.120079315293	1.21415389134	-1.50926423906	-0.111776443781	0.0712462646814	0.903413870699	0.0572082844082	-0.185231530531	0.661810128881	-0.0724407019785	0.575373559873	-4.44661108934	79.7169953587	-67.5633351041
52	1.43447342296	2.48285434846	-0.806490045742	5.16840253114	-0.587319869503	7.5188992901	0.0767392930001	-0.192610490504	0.477768592427	0.208180391721	-0.172733519543	0.342647796714	-0.666522016855	-0.495716955312	0.0586690521294	0.382854689574	0.00578551214521	-0.0415919565746	0.360353259154	-0.0612940863185	0.247869336908	-0.971252041255	72.2802544358	-64.6680656309
53	4.56553182321	-0.397230020525	0.367570750079	4.22636537761	-0.235691584625	4.93397135206	-0.0085060655973	-0.311414987415	-0.264039427636	1.18370022421	-0.0907266729842	0.273787853969	0.42952103816	-0.606073077185	0.0833930800303	0.788805945414	-0.15242647565	0.0150817957679	0.570421525572	-0.0652484764465	0.254083075525	-0.750909840164	63.000334869	-48.4065488925
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55	3.44252002867	1.32330857187	0.367302961294	3.92701453963	0.585732834061	4.99817978641	-0.0346410198236	-0.361111181827	0.0461044211951	1.16779792772	-0.0400565866099	-0.739229919889	-0.0597337220787	0.0893158345322	0.0726892545948	0.621359940625	-0.0505494094814	-0.175806919901	0.481075904539	-0.0167686438336	0.269635433106	7.63198580522	68.4541678061	-47.5894327509
56	4.98821190644	-3.12671386892	2.51414431899	7.4148532277	-6.9174847786	6.46974120523	-0.0350963025876	1.87494722234	-1.42696834574	-0.571021998627	1.04845986751	1.10048114873	-0.236307881752	-1.67490137333	-0.800078789251	1.00541437906	-0.0693430084566	0.0302145657733	1.45388067821	-0.142462542043	0.670842217502	-12.0143112138	62.61001944	-60.5256377071
57	6.33630619347	-3.0122007214	-3.85203273429	7.1155773226	0.222165175195	3.64535473168	0.755902867197	-0.11312514299	-0.397343330068	0.314408140298	-0.400179767346	0.0919938003693	0.61713071797	-0.798448577459	-0.169471487542	0.798052474786	-0.206790702161	-0.0391410034652	0.588501238437	-0.0313771385294	0.320211881129	-1.94324751589	62.7409018362	-51.126286352
58	5.57728523709	-3.62505145502	-4.38772047891	4.58937734375	3.2167104736	8.53622924615	0.736422853041	0.511026248476	-0.0810897394692	-0.265576687004	-0.789287214012	0.103806873423	0.789095106475	-0.496461009483	0.187102097192	1.06106948502	-0.119962003658	-0.0268670373821	0.674497118201	0.043892914337	0.531277946509	5.23882521332	53.7224076792	-55.3620610864
59	7.05948393066	0.639141985148	-3.74529513649	1.83825226257	-2.11683603511	6.48483405828	-0.0639318798389	0.29425460724	-0.61572102375	1.1556690751	-0.288759101088	-0.506314422825	1.07132812413	-0.305513855193	0.13002988081	1.64475932928	0.133566709274	-0.179302001336	0.711168526288	-0.149323477623	0.615566484711	5.40348532056	52.8219006187	-64.1993473899
60	8.15623813728	0.987886624954	-3.7277515078	9.19614114604	-6.98825635111	7.68842001945	0.475457162229	-1.27061614512	-0.282676467822	1.3689196948	-0.228400745395	0.75142830287	0.307790570369	0.168252361523	-0.193504039383	0.792396134283	-0.141642498903	-0.00869030517259	0.579593945741	-0.0409697048224	0.430876156221	-1.78129240182	55.5934811595	-63.767771168

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 2:21)
2	X-RAY DIFFRACTION	2	(chain A and resid 22:82)
3	X-RAY DIFFRACTION	3	(chain A and resid 83:100)
4	X-RAY DIFFRACTION	4	(chain A and resid 101:126)
5	X-RAY DIFFRACTION	5	(chain A and resid 127:146)
6	X-RAY DIFFRACTION	6	(chain B and resid 1:14)
7	X-RAY DIFFRACTION	7	(chain B and resid 15:46)
8	X-RAY DIFFRACTION	8	(chain B and resid 47:76)
9	X-RAY DIFFRACTION	9	(chain B and resid 77:138)
10	X-RAY DIFFRACTION	10	(chain B and resid 139:147)
11	X-RAY DIFFRACTION	11	(chain C and resid 8:17)
12	X-RAY DIFFRACTION	12	(chain C and resid 18:30)
13	X-RAY DIFFRACTION	13	(chain C and resid 31:40)
14	X-RAY DIFFRACTION	14	(chain C and resid 41:51)
15	X-RAY DIFFRACTION	15	(chain C and resid 52:57)
16	X-RAY DIFFRACTION	16	(chain D and resid 1:6)
17	X-RAY DIFFRACTION	17	(chain D and resid 7:28)
18	X-RAY DIFFRACTION	18	(chain D and resid 29:64)
19	X-RAY DIFFRACTION	19	(chain D and resid 65:125)
20	X-RAY DIFFRACTION	20	(chain D and resid 126:145)
21	X-RAY DIFFRACTION	21	(chain E and resid 1:14)
22	X-RAY DIFFRACTION	22	(chain E and resid 15:31)
23	X-RAY DIFFRACTION	23	(chain E and resid 32:82)
24	X-RAY DIFFRACTION	24	(chain E and resid 83:126)
25	X-RAY DIFFRACTION	25	(chain E and resid 127:146)
26	X-RAY DIFFRACTION	26	(chain F and resid 2:13)
27	X-RAY DIFFRACTION	27	(chain F and resid 14:32)
28	X-RAY DIFFRACTION	28	(chain F and resid 33:46)
29	X-RAY DIFFRACTION	29	(chain F and resid 47:142)
30	X-RAY DIFFRACTION	30	(chain F and resid 143:146)
31	X-RAY DIFFRACTION	31	(chain G and resid 16:32)
32	X-RAY DIFFRACTION	32	(chain G and resid 33:40)
33	X-RAY DIFFRACTION	33	(chain G and resid 41:46)
34	X-RAY DIFFRACTION	34	(chain G and resid 47:52)
35	X-RAY DIFFRACTION	35	(chain G and resid 53:56)
36	X-RAY DIFFRACTION	36	(chain H and resid 1:6)
37	X-RAY DIFFRACTION	37	(chain H and resid 7:34)
38	X-RAY DIFFRACTION	38	(chain H and resid 35:85)
39	X-RAY DIFFRACTION	39	(chain H and resid 86:124)
40	X-RAY DIFFRACTION	40	(chain H and resid 125:146)
41	X-RAY DIFFRACTION	41	(chain I and resid 2:14)
42	X-RAY DIFFRACTION	42	(chain I and resid 15:46)
43	X-RAY DIFFRACTION	43	(chain I and resid 47:99)
44	X-RAY DIFFRACTION	44	(chain I and resid 100:124)
45	X-RAY DIFFRACTION	45	(chain I and resid 125:145)
46	X-RAY DIFFRACTION	46	(chain J and resid 8:13)
47	X-RAY DIFFRACTION	47	(chain J and resid 14:32)
48	X-RAY DIFFRACTION	48	(chain J and resid 33:49)
49	X-RAY DIFFRACTION	49	(chain J and resid 50:53)
50	X-RAY DIFFRACTION	50	(chain J and resid 54:57)
51	X-RAY DIFFRACTION	51	(chain K and resid 1:6)
52	X-RAY DIFFRACTION	52	(chain K and resid 7:27)
53	X-RAY DIFFRACTION	53	(chain K and resid 28:70)
54	X-RAY DIFFRACTION	54	(chain K and resid 71:77)
55	X-RAY DIFFRACTION	55	(chain K and resid 78:146)
56	X-RAY DIFFRACTION	56	(chain L and resid 11:17)
57	X-RAY DIFFRACTION	57	(chain L and resid 18:24)
58	X-RAY DIFFRACTION	58	(chain L and resid 25:34)
59	X-RAY DIFFRACTION	59	(chain L and resid 35:38)
60	X-RAY DIFFRACTION	60	(chain L and resid 39:56)