PDB-6vat: Structure of the periplasmic domain of YejM from Salmonella typhi...

ID or keywords:

Entry

Database: PDB / ID: 6vat

Title

Structure of the periplasmic domain of YejM from Salmonella typhimurium

Components

Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

Keywords

Hydrolase / Transport protein / YejM / membrane protein / phosphatase / cardiolipin

Function / homology

Function and homology information

Gram-negative-bacterium-type cell wall / cardiolipin binding / Gram-negative-bacterium-type cell outer membrane assembly / Hydrolases; Acting on ester bonds / plasma membrane
Similarity search - Function

Biological species

Salmonella enterica subsp. enterica serovar (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.35 Å

Authors

Gabale, U. / Ressl, S.

Citation

Journal: Sci Rep / Year: 2020
Title: The essential inner membrane protein YejM is a metalloenzyme.
Authors: Gabale, U. / Pena Palomino, P.A. / Kim, H. / Chen, W. / Ressl, S.

History

Deposition	Dec 17, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 26, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 28, 2020	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2	Nov 4, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.3	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection / Category: atom_site / chem_comp_atom / chem_comp_bond Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2
Revision 2.1	Dec 25, 2024	Group: Advisory / Derived calculations / Structure summary Category: pdbx_entry_details / pdbx_validate_close_contact ...pdbx_entry_details / pdbx_validate_close_contact / struct_conn / struct_conn_type Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6vat.cif.gz	1012.3 KB	Display	PDBx/mmCIF format
PDB format	pdb6vat.ent.gz	705.2 KB	Display	PDB format
PDBx/mmJSON format	6vat.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/va/6vat ftp://data.pdbj.org/pub/pdb/validation_reports/va/6vat	HTTPS FTP

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Related structure data

Related structure data	6vc7C 6vdfC 5i5fS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6vdf-1 6vc7-4 6vc7-3 6vc7-1 6vdf-3 2zmy-d 6vdf-2 3awx-d 6vc7-6 5f3e-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

6vc7C

6vdfC

5i5fS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (1)

Deposited unit

A: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

B: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

C: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

D: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

E: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

F: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

hetero molecules

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

1

A: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

hetero molecules

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

2

B: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

hetero molecules

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

3

C: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

hetero molecules

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

4

D: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

hetero molecules

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

5

E: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

hetero molecules

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

6

F: Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

hetero molecules

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

Unit cell

Length a, b, c (Å)	113.799, 113.799, 299.777
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	154
Space group name H-M	P3₂21
Space group name Hall	P3₂2"
Symmetry operation	#1: x,y,z #2: -y,x-y,z+2/3 #3: -x+y,-x,z+1/3 #4: x-y,-y,-z+1/3 #5: -x,-x+y,-z+2/3 #6: y,x,-z

Components on special symmetry positions

ID	Model	Components
1	1	A-794- HOH

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Periplasmic domain of the cardiolipin transporter protein YejM/PbgA Mass: 41173.801 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella enterica subsp. enterica serovar (bacteria) Gene: pbgA, FGF59_12130 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A4V1IDU5, UniProt: P40709*PLUS

#1: Protein

Periplasmic domain of the cardiolipin transporter protein YejM/PbgA

Mass: 41173.801 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Salmonella enterica subsp. enterica serovar (bacteria)
Gene: pbgA, FGF59_12130 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A4V1IDU5, UniProt: P40709*PLUS

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Non-polymers , 9 types, 716 molecules

#2: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#3: Chemical	ChemComp-ETA / ETHANOLAMINE Type: L-peptide COOH carboxy terminus / Mass: 61.083 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₇NO
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Chemical	ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 Mass: 238.278 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₂₂O₆ / Comment: precipitant*YM
#6: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Mg
#7: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#8: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ca
#9: Chemical	ChemComp-P6G / HEXAETHYLENE GLYCOL / POLYETHYLENE GLYCOL PEG400 Mass: 282.331 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₂H₂₆O₇ / Comment: precipitant*YM
#10: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 687 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.27 Å³/Da / Density % sol: 45.77 % / Description: Thin plates
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 0.1 M HEPES pH 6.8 13 % PEG 3350

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 4.2.2 / Wavelength: 1.0001 Å
Detector	Type: RDI CMOS_8M / Detector: CMOS / Date: Jun 7, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.0001 Å / Relative weight: 1
Reflection	Resolution: 2.35→59.65 Å / Num. obs: 94515 / % possible obs: 99.89 % / Redundancy: 9.6 % / B_iso Wilson estimate: 36.14 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.211 / R_pim(I) all: 0.105 / Net I/σ(I): 11.1
Reflection shell	Resolution: 2.35→2.39 Å / R_merge(I) obs: 1.987 / Num. unique obs: 4528 / CC_1/2: 0.199 / R_pim(I) all: 1.448

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5I5F

5i5f

Resolution: 2.35→59.65 Å / SU ML: 0.3579 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 25.8866
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2492	4744	5.02 %
R_work	0.1961	89744	-
obs	0.1988	94488	99.9 %

Solvent computation

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

Displacement parameters

B_iso mean: 52.67 Å²

Refinement step

Cycle: LAST / Resolution: 2.35→59.65 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16352	0	245	687	17284

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0033	16959
X-RAY DIFFRACTION	f_angle_d	0.6094	23007
X-RAY DIFFRACTION	f_chiral_restr	0.0425	2527
X-RAY DIFFRACTION	f_plane_restr	0.0036	3001
X-RAY DIFFRACTION	f_dihedral_angle_d	11.6186	2359

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.35-2.38	0.3388	114	0.3055	2967	X-RAY DIFFRACTION	98.34
2.38-2.4	0.3607	146	0.3049	2908	X-RAY DIFFRACTION	99.12
2.4-2.43	0.3414	157	0.2996	2939	X-RAY DIFFRACTION	99.94
2.43-2.46	0.3256	143	0.2997	2997	X-RAY DIFFRACTION	100
2.46-2.5	0.344	174	0.3016	2890	X-RAY DIFFRACTION	100
2.5-2.53	0.3806	143	0.2928	3036	X-RAY DIFFRACTION	100
2.53-2.57	0.3402	195	0.2715	2867	X-RAY DIFFRACTION	100
2.57-2.61	0.3307	135	0.2594	2996	X-RAY DIFFRACTION	100
2.61-2.65	0.3235	169	0.2392	2980	X-RAY DIFFRACTION	100
2.65-2.69	0.2959	171	0.237	2905	X-RAY DIFFRACTION	100
2.69-2.74	0.3167	145	0.2328	3009	X-RAY DIFFRACTION	100
2.74-2.79	0.3105	158	0.2266	2961	X-RAY DIFFRACTION	100
2.79-2.84	0.2844	165	0.233	2953	X-RAY DIFFRACTION	100
2.84-2.9	0.2978	149	0.2327	2969	X-RAY DIFFRACTION	100
2.9-2.96	0.2824	131	0.2232	2976	X-RAY DIFFRACTION	100
2.96-3.03	0.2901	158	0.2314	2986	X-RAY DIFFRACTION	99.97
3.03-3.11	0.3149	144	0.2342	2987	X-RAY DIFFRACTION	100
3.11-3.19	0.2645	163	0.2153	2991	X-RAY DIFFRACTION	100
3.19-3.28	0.2874	157	0.2004	2989	X-RAY DIFFRACTION	100
3.28-3.39	0.2587	144	0.1833	3002	X-RAY DIFFRACTION	100
3.39-3.51	0.2285	153	0.172	2982	X-RAY DIFFRACTION	100
3.51-3.65	0.2374	183	0.1726	2991	X-RAY DIFFRACTION	100
3.65-3.82	0.2177	171	0.169	2997	X-RAY DIFFRACTION	100
3.82-4.02	0.2179	177	0.1649	2973	X-RAY DIFFRACTION	100
4.02-4.27	0.1925	182	0.1488	2987	X-RAY DIFFRACTION	100
4.27-4.6	0.1952	147	0.1341	3060	X-RAY DIFFRACTION	99.97
4.6-5.06	0.1671	159	0.142	3041	X-RAY DIFFRACTION	100
5.06-5.79	0.2159	144	0.1679	3085	X-RAY DIFFRACTION	100
5.79-7.29	0.2553	168	0.1902	3084	X-RAY DIFFRACTION	100
7.3-59.65	0.191	199	0.1755	3236	X-RAY DIFFRACTION	99.68

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	1.95899138808	-0.411656902465	-0.0387199893458	2.69769152261	-0.207266561201	1.78551999272	0.0130493005388	-0.0449644405731	-0.113506020776	0.101246949447	0.000286785654964	-0.102150573536	0.00497712790932	0.188659262451	-0.00696996905537	0.276885471251	0.00937577716384	-0.0102384888995	0.118920379234	-0.00638442471545	0.197211942841	172.442426323	-13.2102953927	27.5666432777
2	0.986318246068	0.125062001982	-0.56508539318	2.25965596485	-0.702464188851	0.766828036962	0.12682389325	-0.229081903079	0.38877102336	0.290470804262	-0.123028987846	-0.0305351240933	-0.313512473807	0.193253388734	-0.00600653484399	0.412757288591	-0.0267569499579	0.0142610242088	0.260240341804	-0.0502062060281	0.344139347127	171.314644549	0.252579349747	32.4592161124
3	1.37674615364	-0.870553648493	1.48503249382	5.47526857898	-0.785053267495	4.10059591258	0.46454349455	-0.169238863998	0.652423545121	0.260210430955	-0.372433095407	-0.103906977877	0.120597043971	0.409958022099	0.0103028265141	0.443412848963	-0.0328461875169	-0.043628688783	0.220869250228	-0.0422983948006	0.0763417995025	175.629914796	-7.69847751914	38.0312546725
4	1.41465479084	-0.310851572635	-0.30329926001	1.82665469637	-0.419472612333	2.31885395202	0.0183848190795	0.0603206101228	-0.028912068505	-0.168542856644	-0.0898775219234	-0.191094867344	0.114484908497	0.1845429853	0.0663858589618	0.256587709448	0.00428133612507	0.0234557366802	0.14011027471	0.00585415325971	0.197748333386	178.587773762	-13.3585371941	21.4948262034
5	2.18414651274	-0.17512806567	0.215237288467	2.14803344391	1.04937935534	2.09082832694	0.0604518071092	-0.0732381342437	0.0421891464099	-0.0822833530435	-0.0558370606225	0.0652995116008	-0.0568071698802	-0.261538823454	-0.0311152215261	0.296339899016	0.0226251045589	0.0130597012262	0.244481211293	0.0354644210872	0.135677624956	142.075583598	-28.6284033532	28.5889604253
6	2.36055072922	0.553152807768	-0.298690445515	1.58703677717	0.515038237354	1.67755624957	-0.0950620612575	0.0215973030048	-0.42586024418	0.00870870636967	0.0699144489664	0.0574797143255	0.276658702911	-0.229535637947	0.0145765266148	0.29851495853	-0.0216385328627	-0.00790691370519	0.223199827626	-0.00260309301404	0.242182314295	140.992523856	-41.5220530223	27.2974309684
7	3.087976553	-0.492690926061	0.774794618648	1.91464419752	0.616781720614	2.09762801871	0.0397563026781	-0.394240211361	-0.247267750944	0.325073724037	-0.150501791851	0.239931989465	0.0699502393795	-0.28310825405	0.0590816144308	0.337581116591	-0.0613027939946	0.0749950025363	0.341730821105	0.0243703935412	0.213182405829	137.423538532	-33.7594090125	41.0649592313
8	3.60675071768	0.954593759252	-0.0158368115635	2.0623562969	0.615372018424	2.78000531303	-0.026403501026	-0.0312828106032	0.283213809301	-0.0889267695512	-0.0727855586593	0.21594021207	-0.30608796184	-0.469670715393	0.0718389408735	0.26123733486	0.052452791591	-0.0209182623743	0.267704222935	-0.0380259715991	0.182155088766	135.002660681	-25.6862016783	26.9769001219
9	3.55555882479	-0.477069547652	0.474097647048	2.45708275892	0.416572100192	2.15824816939	0.144106465109	0.445455974645	0.130022697532	-0.288312285234	-0.205586249769	-0.00873911070446	-0.0451624274887	-0.0146974179095	0.0579542405173	0.271062894338	-0.00820038133875	0.0165222754388	0.222102812635	-0.00166369506358	0.1743426464	147.612818888	-30.7600255028	17.5708171595
10	3.19394086286	-1.05857189873	0.174147922919	3.43987302893	0.372014439103	4.80658493101	-0.0890907443503	0.204797259772	-0.0415647276907	-0.164289669849	-0.138771104988	0.273945490085	-0.206148342238	-0.735438088606	0.227893809979	0.349683328284	-0.0061660838425	-0.0514808577203	0.439721928091	-0.0844907269931	0.221076699776	127.914372862	-34.7463751153	8.95896912301
11	1.2174229175	0.789829157737	-0.165094948011	2.54711265765	-0.100649493684	2.39747361716	-0.022225409367	0.126692983225	-0.135746422415	-0.0404912421851	0.0057176545761	-0.204166390778	0.048547150408	0.0886832288816	0.0209727896186	0.271350236516	0.0480207024184	-0.097490244041	0.240028939476	-0.0313495897405	0.293222813778	170.863376662	-37.3196895817	72.6004469551
12	1.1532835357	0.131441149099	-0.20976568991	1.02906108604	0.424139108709	1.43196708873	-0.0483302575716	0.237199578706	0.0330286607772	-0.198528231643	0.0417668888512	0.304097098818	-0.162256175751	-0.256173906779	0.0165780978649	0.37267578543	0.0431417084889	-0.0799269343086	0.30219500743	0.0321432753007	0.292579674592	159.973633085	-29.8534263722	67.5146086512
13	2.74321354037	-0.265298771303	-0.20123938007	3.18732017747	0.580789681629	3.85681868205	0.037963020223	0.275878152691	-0.286319915296	-0.495944890935	-0.0451225579775	0.0942412963437	0.342511368111	-0.044113814573	-0.0107825610002	0.355254100514	0.00664554747266	-0.110076925734	0.32084926621	-0.0774173246223	0.215327129418	166.434171292	-41.8212240611	59.8554603681
14	1.22487398006	0.353220795935	-0.302806255463	1.93170465382	-0.20699540366	2.26313844059	-0.045751303521	-0.162000441144	-0.136826611211	0.224356165436	0.0567881353661	-0.00963712351073	0.199418054036	0.109841368886	0.00636564262845	0.337345145751	0.0683169941042	-0.0647685618284	0.264840263255	-0.00407738062718	0.264804996027	168.473209729	-41.7611753603	82.4742887416
15	2.32476158354	-0.226211245809	0.50832651373	2.22094336557	-0.617053102479	1.46139636777	0.0863539932213	-0.10195014669	-0.115566500461	0.00622974121804	-0.0100018459744	-0.0582283130929	0.0239797918411	0.0823026587849	-0.0588808132837	0.258883885537	0.0451884486848	0.000675006388447	0.300212431546	-0.00964232222574	0.220216830432	186.259609014	-53.5420198207	27.819750834
16	1.83347807322	-0.628070466663	0.943149789899	2.10493012701	0.334377523583	1.89779400486	0.00333284319476	-0.567655258862	0.0500392102669	0.266694008844	0.109883613473	0.345074976165	-0.190832629453	-0.305228705188	-0.0731750529609	0.282425436018	0.0577918169596	0.0550733740431	0.424518091781	0.0383962510651	0.242117603586	172.883579737	-48.476913902	32.1171741223
17	3.97663551616	1.63899462321	0.0995548387612	3.96471127399	-0.0714619002453	3.31815069374	0.0793073676771	-0.430973345486	0.0473908133034	0.896162960366	0.0140446293624	-0.00432697028969	-0.317010545073	0.119534165733	-0.0774006295283	0.41402159708	0.104093922029	-0.052243626122	0.536605810617	-0.0138103320087	0.190837190594	186.312758497	-48.9188554245	40.5190147107
18	2.21695777416	0.134492241206	0.25143860594	3.08400223737	-1.06554920217	2.19593170043	-0.0100905439691	-0.0689741095218	-0.189280436564	-0.120052306066	-0.0286570796128	-0.287599723735	-0.127557157359	0.29241641366	0.0562183602654	0.208267037079	0.0168635594942	0.00824845453378	0.280148282739	-0.0085159397383	0.169103314143	187.713688921	-53.1820878515	23.1288923937
19	4.4453347033	-1.74160395108	-0.107616591932	4.73755927771	-0.203907525078	5.70911568259	0.0788061791772	0.185007601543	0.678392756556	-0.313713980126	-0.0315264338502	-0.354487424635	-0.653142813554	0.770584416937	0.00554168451434	0.394131219178	-0.112067672775	0.0259764646923	0.434151730375	0.0272124478649	0.351124296727	192.571607425	-35.778567315	11.7119151885
20	7.33859016354	3.34212153188	0.418702424329	3.85671901036	-0.395515102047	4.92451324621	-0.529526964867	0.305918796312	-0.174650791233	-0.187226803863	0.546244942178	-0.0748861693038	0.547939092897	-0.492590429352	0.0664176360666	0.426848223107	0.0264847237171	-0.016088561477	0.470944983441	0.00661650576469	0.20354574868	180.321868444	-43.9666985069	6.33306116619
21	3.01896584529	-0.596441014393	0.303212016808	1.63076934332	0.775694838373	1.78326796476	0.0101113780063	0.211065603855	0.606838083249	-0.0125531730762	0.0590510320282	-0.747123578819	-0.129858061462	0.292972117102	-0.0896009659122	0.348530434337	0.042119308856	-0.0460148236202	0.29741870679	0.0248593252032	0.630730381527	206.429826692	-21.4491929911	67.9730904414
22	3.21801672981	-0.303978817712	0.694975480456	5.45400382711	-0.765104814505	3.90382305788	0.069295703919	1.06374135957	0.413828324303	-0.765684996271	0.295291996259	-0.817817244503	-0.000294871180155	0.536462379339	-0.259344851616	0.70581808176	0.173085740454	0.163840816403	0.585425042712	0.0368262749841	0.56249974885	206.489763427	-19.6991082661	54.5982041974
23	2.30707358145	-0.677119079883	0.237943786829	3.3344052174	0.377435334466	2.38634856543	-0.178383817617	-0.0747994176446	0.909896496076	0.374716986911	0.12338513041	-0.948635083631	-0.373758266091	0.172093593242	0.0193388929486	0.456449604016	0.0604244627517	-0.20919727099	0.281712987558	-0.0558756475936	0.819869088446	204.515495221	-12.9228599334	75.2781509553
24	2.63570774875	1.70531464094	0.22235988362	2.25385653023	0.69306279453	1.35017530034	0.155975515482	0.160173948873	1.18969154915	0.186321305174	0.0643189690843	0.956214562129	-0.0938424089155	-0.0425495457481	-0.156375651847	0.356513985677	-0.0451805241434	0.0823519782101	0.336272270417	0.139371577854	0.879919418398	134.306111215	-7.10168364472	75.2053042251
25	1.71034140733	0.970195308353	1.00319843736	6.48381780752	1.08930318193	3.34078626116	-0.241429129444	0.758907984674	0.799161267712	-1.05951808473	0.446613177516	0.511012784479	-0.475794684746	0.991579143203	-0.162524714497	0.434139870905	-0.309783696099	-0.0789253869101	0.851869587188	0.47942134749	0.859691262635	133.538711227	-5.34968097657	61.3312735193
26	3.26723432082	1.33466491392	0.47882393769	1.67186430016	0.473425409924	1.90133657527	0.199536771781	-0.321100166609	1.4422082792	0.362605079195	-0.222195620726	1.03684687428	-0.147190630616	-0.430344927384	0.0928992017914	0.432674704567	-0.0437398909543	0.216678714264	0.355324589822	-0.0501659968329	1.120038832	125.432384637	-5.1029795294	82.1360870816

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 242 through 301 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 302 through 385 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 386 through 411 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 412 through 585 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 243 through 292 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 293 through 356 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 357 through 436 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 437 through 490 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 491 through 526 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 527 through 585 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 241 through 301 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 302 through 385 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 386 through 436 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 437 through 585 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 244 through 301 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 302 through 385 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 386 through 436 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 437 through 526 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 527 through 569 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 570 through 586 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 241 through 360 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 361 through 412 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 413 through 586 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 242 through 360 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 361 through 409 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 410 through 586 )

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