PDB-6wea: YTH domain of human YTHDC1 with a 10mer Oligo Containing N6mA

ID or keywords:

Entry

Database: PDB / ID: 6wea

Title

YTH domain of human YTHDC1 with a 10mer Oligo Containing N6mA

Components

DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')
YTH domain-containing protein 1

Keywords

DNA BINDING PROTEIN/DNA / N6-methyladenine binding protein domain / ssDNA / DNA BINDING PROTEIN / DNA BINDING PROTEIN-DNA complex

Function / homology

Function and homology information

primary follicle stage / mRNA alternative polyadenylation / dosage compensation by inactivation of X chromosome / mRNA splice site recognition / N6-methyladenosine-containing RNA reader activity / regulation of mRNA splicing, via spliceosome / post-transcriptional regulation of gene expression / regulation of alternative mRNA splicing, via spliceosome / mRNA export from nucleus / mRNA splicing, via spliceosome ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Horton, J.R. / Cheng, X.

Funding support

United States, 1items

Citation

Journal: Nucleic Acids Res. / Year: 2020
Title: Biochemical and structural basis for YTH domain of human YTHDC1 binding to methylated adenine in DNA.
Authors: Woodcock, C.B. / Horton, J.R. / Zhou, J. / Bedford, M.T. / Blumenthal, R.M. / Zhang, X. / Cheng, X.

History

Deposition	Apr 1, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 15, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jul 29, 2020	Group: Database references / Derived calculations Category: citation / pdbx_struct_conn_angle ...citation / pdbx_struct_conn_angle / struct_conn / struct_conn_type Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed ..._citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id
Revision 1.2	Oct 21, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	Oct 18, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6wea.cif.gz	374 KB	Display	PDBx/mmCIF format
PDB format	pdb6wea.ent.gz	265.8 KB	Display	PDB format
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Validation report

Summary document	6wea_validation.pdf.gz	505.5 KB	Display	wwPDB validaton report
Full document	6wea_full_validation.pdf.gz	511.8 KB	Display
Data in XML	6wea_validation.xml.gz	32.7 KB	Display
Data in CIF	6wea_validation.cif.gz	47.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/we/6wea ftp://data.pdbj.org/pub/pdb/validation_reports/we/6wea	HTTPS FTP

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Related structure data

Related structure data	6we8C 6we9C 4r3hS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3ej2-d 3gey-3 1wfs-d 4tlf-1 4tlf-3 6ry4-1 2zo1-3 6wzv-1 2pnl-4 6we9-2 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

6we8C

6we9C

4r3hS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: YTH domain-containing protein 1

B: YTH domain-containing protein 1

C: YTH domain-containing protein 1

D: YTH domain-containing protein 1

E: DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

F: DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

G: DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

H: DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

hetero molecules

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

1

A: YTH domain-containing protein 1

E: DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

hetero molecules

defined by author&software
Evidence: isothermal titration calorimetry
22.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: YTH domain-containing protein 1

G: DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

hetero molecules

defined by author&software
22.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: YTH domain-containing protein 1

F: DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

hetero molecules

defined by author&software
22 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: YTH domain-containing protein 1

H: DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

hetero molecules

defined by author&software
22.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	82.936, 42.641, 119.869
Angle α, β, γ (deg.)	90.000, 101.791, 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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Protein / DNA chain , 2 types, 8 molecules ABCDEFGH

#1: Protein	YTH domain-containing protein 1 / Splicing factor YT521 / YT521-B Mass: 18823.826 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: YTHDC1, KIAA1966, YT521 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q96MU7
#2: DNA chain	DNA (5'-D(CPGPCPGPGP(6MA)PCPTPTPC)-3') Mass: 3035.006 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)

#1: Protein

YTH domain-containing protein 1 / Splicing factor YT521 / YT521-B

Mass: 18823.826 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: YTHDC1, KIAA1966, YT521 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q96MU7

#2: DNA chain

DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*TP*C)-3')

Mass: 3035.006 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.)

Homo sapiens (human)

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Non-polymers , 4 types, 523 molecules

#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: C₂H₆O₂
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 497 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	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: 2.37 Å³/Da / Density % sol: 48.17 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.1 M Bis-Tris pH 7.0, 0.24 M ammonium sulfate, 23% PEG 3350, 15% glycerol

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 6, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.79→40.59 Å / Num. obs: 73744 / % possible obs: 96.9 % / Redundancy: 3.4 % / B_iso Wilson estimate: 16.45 Å² / R_merge(I) obs: 0.134 / R_pim(I) all: 0.083 / Net I/σ(I): 8.7
Reflection shell	Resolution: 1.79→1.85 Å / R_merge(I) obs: 0.889 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 6380 / CC_1/2: 0.645 / CC star: 0.886 / R_pim(I) all: 0.678

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Processing

Software

Name	Version	Classification
SERGUI		data collection
PHENIX	1.17.1_3660	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4r3h

4r3h

Resolution: 1.8→40.59 Å / SU ML: 0.2272 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 28.9836

	R_factor	Num. reflection	% reflection
R_free	0.2375	1997	2.71 %
R_work	0.2104	-	-
obs	0.2112	73624	95.12 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 26.86 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→40.59 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5110	804	114	497	6525

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0041	6299
X-RAY DIFFRACTION	f_angle_d	0.6824	8680
X-RAY DIFFRACTION	f_chiral_restr	0.0453	930
X-RAY DIFFRACTION	f_plane_restr	0.0038	959
X-RAY DIFFRACTION	f_dihedral_angle_d	18.1341	2409

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 (%)
1.8-1.84	0.3474	90	0.3934	3248	X-RAY DIFFRACTION	60.93
1.84-1.89	0.4009	133	0.339	4838	X-RAY DIFFRACTION	91.6
1.89-1.95	0.3089	148	0.2919	5262	X-RAY DIFFRACTION	97.78
1.95-2.01	0.2824	145	0.2569	5220	X-RAY DIFFRACTION	98.46
2.01-2.08	0.2592	147	0.2421	5264	X-RAY DIFFRACTION	98.61
2.08-2.16	0.2699	148	0.2393	5297	X-RAY DIFFRACTION	98.95
2.16-2.26	0.2792	146	0.236	5260	X-RAY DIFFRACTION	98.01
2.26-2.38	0.234	145	0.2029	5212	X-RAY DIFFRACTION	96.84
2.38-2.53	0.2739	148	0.209	5284	X-RAY DIFFRACTION	98.96
2.53-2.73	0.2402	147	0.2043	5288	X-RAY DIFFRACTION	98.76
2.73-3	0.2427	149	0.2019	5319	X-RAY DIFFRACTION	98.31
3-3.43	0.2109	147	0.1826	5253	X-RAY DIFFRACTION	97.23
3.43-4.33	0.1872	150	0.1597	5407	X-RAY DIFFRACTION	99.37
4.33-40.59	0.1835	154	0.181	5475	X-RAY DIFFRACTION	97.47

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	6.69561509753	0.246875020512	3.39741380431	4.65360195552	-0.916351556163	5.79039415617	0.0800542109056	0.348836108199	0.575709093626	0.00324958262583	-0.200721592225	0.379110036837	0.0530562868636	-0.664593361472	0.14768674163	0.177673312082	0.0353740697394	-0.0486558526835	0.321693905392	-0.00637770185346	0.24326163649	13.3295277855	-2.33586419194	34.8664476613
2	1.59733819892	0.350521071063	-0.946679775751	1.16476971522	0.151515963342	1.65338601731	0.00842618046602	-0.0249450003473	0.0235581118298	-0.0306366995149	0.0173758215816	-0.0179697130159	0.0656810830953	-0.0123460479521	-0.0343473076361	0.127851416418	-0.00836197231414	-0.00838744094676	0.0350492285159	0.00550539724134	0.0693214655373	29.526527292	-12.4885397098	40.0271074834
3	9.26109818801	-4.85973464195	6.08878694458	3.74981979014	-1.59630615484	6.38391499193	0.110824198469	-0.290876750927	-0.184851449137	0.13766462679	-0.0508125834568	0.197412514497	0.23395101707	-0.101805041067	-0.0656655692836	0.209424079249	-0.0235041652434	0.0370320602034	0.0817639840603	0.0187286687402	0.0965254168048	21.8891134034	-19.045526495	48.8704776063
4	2.01381640946	5.92789932533	-4.14199093457	4.36068065698	-0.964100046027	2.76359917794	-0.0563699915141	0.34711306558	0.275084066058	-0.0847014728908	0.1077423963	0.218907225916	-0.164876408883	-0.460414853508	-0.0678078582759	0.141182773006	-0.0480721472067	-0.0503478321047	0.03368597627	0.0186988396152	0.094318180284	23.0034797121	-9.36159437538	41.6178368425
5	3.95529305204	1.32339135887	0.163694360538	4.65121360872	-0.652166470529	2.16565375758	-0.104485395481	-0.0520360960723	-0.114837328636	-0.199182234591	0.1022450522	0.0302903808246	0.0168552325266	-0.117938454221	-0.0226788219904	0.0800256334411	0.00414010925989	0.0220711820761	0.0542487703959	-0.004478030241	-0.00450975495231	28.3044852299	-10.893038625	39.970443729
6	8.41541305393	7.16535133381	1.66758941243	9.19084333416	0.730127479732	1.49018637102	0.0331450669346	0.16759717393	-0.801177588625	-0.0584120495413	0.271305864337	-0.662652047278	0.138173539952	-0.100270358482	-0.311368934086	0.150147369254	0.0357191033136	-0.026240111373	0.0965501870976	-0.0184943472301	0.157282774678	34.1640344916	-25.2600218994	37.2771932861
7	8.95458047047	-4.02388461609	2.20493391107	2.29119293457	-1.85135487448	2.0680992882	0.348459378489	-0.450557442749	-0.237524757794	-0.0576890120548	-0.0835430328015	-0.173021426074	0.248661550429	-0.0165284013787	-0.251496184446	0.184253514829	4.16780269972E-6	0.0359754854487	0.0812946879327	0.00468739439792	0.130032537903	34.3795822362	-22.4604758947	43.4048247288
8	0.697274616882	0.0586428221552	-0.189630378414	1.19682768394	-0.0959953436904	1.79933447256	0.026895174626	-0.0167280539547	0.0642256091727	0.0272904756621	0.0390113236975	0.0213212930952	-0.219765462307	0.0213088858619	-0.0700004994677	0.136640153059	-0.00113003871072	-8.58410124937E-5	0.0414726933369	0.00102745889566	0.0997198228331	27.9250432336	-1.99619218569	44.770875306
9	2.37064693902	0.637336385369	0.451110573841	0.353347348424	1.0437317912	4.29585551682	0.0879238919128	0.234365197151	-0.086570948152	-0.163638936515	0.0241985947597	0.0940375582693	0.0601676896861	-0.209357261066	-0.0800484890011	0.207765326619	0.0292095741277	-0.0530407434218	0.114643988128	0.0298956350643	0.141002769579	18.7395501416	-4.40184735059	34.5001195222
10	2.51829867936	-1.31504092877	-1.14630206129	2.27724414825	-0.334371512819	3.12280135505	0.0888844954156	-0.140452334051	0.141828013366	0.203154143463	-0.0832608006221	-0.25362481612	-0.0639497628081	0.389609945885	0.0104919738768	0.15404059767	-0.035668414909	-0.0158580360439	0.0907537934191	-0.0101839498373	0.0917010597462	44.4013160675	-10.4261351178	19.8451350457
11	6.43087869452	3.66434394532	3.97822516699	3.45582407028	0.796534752974	4.22060673233	0.0370738584866	0.491981689791	-0.366468583261	-0.205182778241	0.0155725746546	-0.355915900402	0.244777257258	0.268656825558	-0.0428133503765	0.223444601071	0.0606845401439	0.059048199189	0.153145921859	-0.0128162390197	0.153992797971	48.7126136035	-18.8962895549	9.82631423453
12	7.63929092705	-6.33822923458	-3.27651460353	6.48315005298	0.693490019263	4.41228626629	-0.101575045723	-0.112788919329	0.685441563334	0.0176452966473	0.182916417759	-0.535551377806	0.151129286066	0.37376854712	3.5777519626E-5	0.129802630816	-0.0181497988637	0.00761604152279	0.0854172152862	-0.00214473730244	0.107401442989	47.4702704116	-9.28798046444	17.1567994701
13	4.19796862003	-1.66030127463	0.146080312902	2.8178998815	0.234448126184	1.60370112299	-0.0323015470246	-0.135211220016	-0.0512239727354	0.0946783550724	0.0452221544276	-0.0377254679578	0.0111612187587	0.0655257454013	0.000497429870767	0.158919632104	-0.0427095655674	0.0185397514045	0.0932225214478	0.0281599061345	0.0250005297563	42.1768944437	-10.8017055831	18.7356498949
14	9.22648785658	-8.98566629803	0.813525300802	2.07028076875	-0.0998038971975	0.831282032561	-0.0492894474001	-0.105131618681	-0.721553932258	0.0920957441377	0.0457404969159	0.543055722119	0.355049235899	-0.0260827790029	-0.0795357416088	0.29407579466	-0.0285878009915	0.0270234847786	0.114811294572	0.0387092697452	0.243851699803	36.377721565	-25.3140185573	21.4400279683
15	1.25451092322	0.0560203319939	-0.364998622642	1.86399354234	-0.0534387018898	2.4923626079	0.0423401744145	0.0986309168936	-0.00520373202664	-0.0627559760186	0.00109366690532	0.00253106019353	-0.0664479574971	-0.00548854279527	-0.0343991166669	0.145826279566	0.000176623670498	0.0234369979357	0.0817715875367	0.00399671693002	0.0937596296818	41.2081331333	-6.53351666	14.3628227811
16	2.62099828884	-0.92685159602	-2.02597928757	3.39449464311	1.35862739593	7.78866097749	0.0684772772529	-0.0227547714149	0.148642539648	-0.0819403873498	0.052389907998	-0.418094989981	-0.771504024013	0.532235924409	-0.162801334244	0.212230326099	-0.0869431599598	0.0248308713766	0.142505404812	0.00984207129594	0.160686560768	49.9618459836	1.76903574432	15.8563654205
17	8.85634750993	-3.57274787155	-3.63972273052	4.60328380115	0.0367995557327	9.34367997348	-0.630701232704	-1.25290523178	-0.57922126687	0.825762198263	0.429471386215	-0.411878827731	0.936552179117	1.6565136188	0.150733429294	0.542465478784	-0.0651655044701	-0.108413848546	0.356977116384	-0.0260487241457	0.22008524221	52.0653616903	-7.53693211264	29.3537698773
18	2.00064218736	1.35572893226	4.09093560213	6.83955393853	1.00994194033	2.00836250899	0.447548394248	1.61813709036	-1.3786342324	-0.630086834423	0.25736255798	-1.02893679102	0.709738803546	0.56656437631	-0.682357449398	0.471796043366	0.0442793305969	0.0289925000364	0.641017096301	-0.184721460584	0.611769473334	72.8096070279	-63.513721188	36.5656724971
19	1.9429461739	0.0728645320942	0.0561805716852	0.795708008321	-0.621266053872	0.49149459276	0.042734948232	0.31135986581	0.0696981615929	0.121384874521	0.0152976946028	0.113349523744	-0.0318100427389	-0.25497645728	-0.0726921457791	0.195874387139	0.00194331044354	0.0286893581789	0.635192420736	0.0297164831709	0.21743222114	65.3786086438	-48.1162108645	44.5503422297
20	2.30008932605	1.378576944	-0.389581647782	3.28763737145	0.330010523682	1.1659428825	0.164175045281	-0.463942341475	-0.0113910189519	0.454256855615	-0.191046396425	-0.00519077436688	-0.00657437224572	0.0681856349606	0.0054601287109	0.221673822109	-0.0159226644958	-0.0113173226436	0.725547867399	0.0334898376931	0.199925921632	67.778555785	-49.7651181344	55.7102376226
21	2.92785748754	-1.36074744675	-0.0671817414813	2.01290705537	-0.0640212083348	0.50350692267	0.0403185746504	0.606510392232	-0.21971120403	-0.178328420155	0.0380005963574	0.314901312224	0.263441968438	-0.215375061103	0.00882788583629	-0.265085454083	-0.0342323387444	-0.0897064294726	1.58611577857	-0.0271156380669	0.267971437055	55.0574752083	-53.9382901455	44.8162714177
22	3.24404827264	3.23958324749	0.444457545284	2.01372951227	2.90412556819	3.08744275683	0.055068850319	0.254221124799	-0.16882453781	-0.244534869914	-0.337908488102	0.0516077064823	0.0456638492997	-0.441561831296	0.255442892187	0.233577395458	-0.00385105392363	-0.0355695337514	0.477516747131	0.0180583792146	0.240668472322	66.8333131551	-54.1967978649	43.2982329706
23	2.30242088965	2.24488912478	0.0146188239552	5.9233163225	0.172391660236	1.51828134429	0.34194565143	-0.0669832967906	-0.0266630577509	0.265547783385	-0.457400404801	0.33366178781	-0.0121272706507	-0.370686464341	0.102352303245	0.178219040958	0.00427505893389	0.00366169188825	0.529714795352	0.0150147741205	0.223317648707	67.6953066463	-50.8455945725	48.0152906193
24	2.19519616297	1.265308214	-0.199216238598	2.26419339584	1.99777241149	2.83640222505	0.325087200134	-0.40913419605	-0.0338325189358	0.3346529671	-0.402725257536	0.236138142339	-0.209165497605	-0.773426875032	-0.00275236735477	0.266585700304	-0.0114076185344	0.0462501062664	0.966481487474	0.0567535744653	0.321337152019	59.0484178917	-49.021458042	59.0419847533
25	1.79066694371	0.841750429608	0.260377796981	3.34570046931	0.620656313243	0.835833765589	0.0601284325779	0.62587952831	0.00480715455364	-0.195387178568	0.131069671364	-0.353614468088	-0.274165528399	-0.371262139652	-0.16091970552	0.201286876977	0.00413108950265	0.0346887780969	0.796415979818	0.0812053238414	0.311736845102	74.1307521782	-48.9200591701	41.1889861966
26	1.0987873557	0.348959135826	0.514509012326	3.52292949061	0.732374985467	0.861088790074	0.0739801491818	0.561221353547	0.0350774816579	-0.662524469992	-0.0634887347781	-0.0855866383413	-0.260060415706	-0.183279429021	-0.0632503625729	0.330558061699	0.0274377162187	0.0465761597799	0.802646411181	0.0860195215401	0.26746630258	68.7420002729	-46.8438997512	35.8268478972
27	0.00893639125359	0.169999578105	-0.18303171244	3.41512432529	-3.51750055443	3.6277535819	-0.0137034719657	-0.0633179029409	0.069091972209	0.0753673223936	-0.0932492526577	-0.790548284096	0.129052242669	0.417897003201	0.100391414373	0.286226727393	0.120202992189	0.0640934441182	0.744667530664	0.107213309645	0.617773164577	81.2904758733	-58.2026750275	46.5377033373
28	4.82919141352	-1.55754802317	2.28286453139	6.85451626492	0.464753550654	3.94204130037	0.0793182309896	-0.0502570903959	0.472746085785	0.295734222267	0.154784641394	0.518269381513	0.644915050551	-0.237543342631	-0.191226431786	0.555743822119	-0.00355694720403	0.134241070048	0.530741099615	0.0792823256841	0.399314616483	71.1480420163	-68.4379110534	46.8858168586
29	6.79546721848	-1.09963617049	-1.26416223374	5.62944608276	0.545273098542	7.77215140739	0.159307982269	-0.567241942843	-1.81515489237	0.600593204147	0.0740321604941	0.412723702301	1.38156457414	-0.77580256335	-0.228020128235	0.461968461771	-0.090825398646	-0.0118434997782	0.288807999483	0.053815447881	0.463258455371	-2.36419230847	-61.1172465957	21.9488022853
30	2.0021074216	0.28337581919	-0.340763767511	3.27188392634	0.417452915127	3.1463369166	0.0909206592526	0.384945977315	-0.0058899977656	-0.234666496915	-0.0601162312144	0.0784668063037	-0.134407144008	-0.0154972493128	-0.00584301303527	0.106492819224	0.0280403961344	-0.000608838265786	0.203110753279	0.00951835013581	0.144596761297	3.73018504216	-46.4942186888	7.37875154556
31	2.06158961317	2.39320647121	-0.841397779693	5.97409499067	-1.97013098429	3.09823334405	0.0663043264583	-0.0653736676895	0.0996856767013	0.0445067596307	-0.143376992382	-0.461583753651	0.0491955082396	0.462384000565	0.108386970167	0.0970314314035	0.0272994255687	-0.0144946631755	0.253895822087	-0.007137921965	0.214842013617	15.6790702588	-51.4351989954	13.9479745947
32	9.57926663922	-8.28467077507	3.89374862521	7.09945622008	-3.03127339579	4.95136123552	0.137840973115	-0.0500867383209	-0.464878244011	0.0712735844058	-0.0169172758046	0.494140985413	0.19284541299	-0.0386016764764	-0.173346206808	0.0929628116521	-0.0180173226623	-0.0295377394345	0.108733403416	-0.0126309671004	0.15108942458	3.57511273312	-51.5137874079	15.3637127149
33	2.85402348701	-1.96596969992	-0.850207103094	5.61294800898	0.171878359593	1.56450494677	0.208756234558	0.128364295445	-0.111119418558	-0.356297293413	-0.173017315908	0.0296867961655	-0.000830851713883	0.0931090997033	-0.0254941893842	0.123908742965	-0.00146487929037	-0.0521592717041	0.204569722547	0.00736849464915	0.127203196266	2.87352262017	-48.1736964989	10.6355057413
34	3.61453315222	-2.30705184632	0.546421659771	2.44273933953	-2.67761406804	5.6382360797	0.386088050691	0.646286749458	0.31955165835	-0.347692648549	-0.412813034421	-0.40075133861	-0.316855044777	0.920545240539	-0.0427639058975	0.271733255153	-0.00364213489495	0.0547620166803	0.537277960635	0.0258684422718	0.224402939123	11.4353827581	-46.6005693485	-0.365680970968
35	2.3583810418	-0.437864369562	0.137305790012	4.53753701288	1.65426726774	3.53284324702	0.0236767910772	-0.0957344880304	0.0484010660097	0.0475038247834	-0.166678110715	0.510956965662	0.00224601987983	-0.414573381304	0.140448246393	0.107136034149	0.00381370432996	0.00504779475202	0.193959494929	0.0220516507344	0.190978472429	-3.51012575493	-45.7800873477	17.5342629359
36	4.36933990343	-1.30106124721	-0.36166268824	5.90166117811	-0.102382339172	6.18049368298	-0.122096212516	-0.475201084989	0.291910896875	0.429027907102	-0.036771018477	-0.455530777553	-0.631210454248	0.428421275736	0.0270954683966	0.169525077529	-0.0234951584908	-0.00287893920623	0.22706595	-0.0123558069398	0.177404410551	5.25233692358	-40.006503741	22.1238544707
37	2.05071481976	-0.872095440161	-0.280403005623	5.36226531095	3.42539881534	5.13096445508	0.0393763019165	-0.0746475260917	-0.273225948155	0.102620333046	-0.320307951294	0.659668348979	0.472525027637	-0.575873870202	0.200270951291	0.178799716051	-0.0521045216332	0.00755831244376	0.193514163657	0.0304615002693	0.277918670369	-6.7125066856	-52.5023576137	18.1811580894
38	6.31391391407	1.83536000523	0.392043119622	7.39832497317	-4.52943073599	3.86579888981	0.140789660746	0.213266199472	0.00402293628195	0.0196995768619	-0.212024341958	-0.500960683697	0.184364122204	0.324412434353	0.0948894727881	0.370161727243	-0.0100414400791	0.00841767735127	0.183047208148	-0.0569670240309	0.309192474466	-0.307801226363	-65.5919388244	11.5841928074
39	0.364695297499	-0.714605358044	0.296680027113	1.76875601044	-0.77040890714	1.59386047044	-0.100881203556	0.0103304704584	-0.0076460873151	-0.0644858530071	0.164642152016	-0.145135752395	-0.00685582064248	-0.00161691815946	-0.00724923235974	0.113389386469	0.00744568328704	0.00282469848019	0.0841266153276	-0.0221839889757	0.116090277248	39.7460537675	-16.1261446589	52.7457781918
40	2.89352938411	-0.465280971641	-2.25799780662	0.0705207558287	0.158772536767	1.77730822362	0.114591796255	0.279009418826	0.264999080157	-0.197315526964	-0.120888347216	-0.2168117939	-0.169743851107	0.594019401952	-0.00223361623862	0.165401200893	0.00430102106979	0.0431035277424	0.521955220431	0.0315547510192	0.269813332954	59.7292038386	-33.8957789232	51.4939871839
41	0.653802857684	1.25513956899	-0.191739297914	3.06971450142	0.739680985414	1.56996574758	-0.130554922896	0.109932306228	0.0121350014479	-0.445275924258	0.244150437041	-0.0544803921407	-0.125322993536	-0.0352774453484	-0.0476424589029	0.143006736168	-0.0108991733397	-0.00206134279873	0.148843391361	0.00536171102801	0.0871503472925	30.9215559688	-15.9065380023	5.85257509228
42	2.58017467137	0.913387249445	-2.09928798828	0.431983477121	-0.0782736085178	2.59517166314	0.16755376511	0.0826421050737	0.161414953376	-0.0111620987619	-0.096881915995	0.112818517185	-0.198484429297	-0.0575250571523	-0.0881792310021	0.187926516651	0.00353043392892	0.0316662721816	0.235066564049	0.0243108133759	0.230701198364	11.05084636	-32.0683422259	7.06551678303

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 345 through 352 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 353 through 380 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 381 through 393 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 394 through 403 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 404 through 420 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 421 through 430 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 431 through 444 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 445 through 481 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 482 through 507 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 345 through 380 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 381 through 393 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 394 through 403 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 404 through 420 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 421 through 430 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 431 through 481 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 482 through 491 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 492 through 507 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 345 through 354 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 355 through 364 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 365 through 380 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 381 through 393 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 394 through 403 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 404 through 420 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 421 through 444 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 445 through 466 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 467 through 491 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 492 through 499 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 500 through 507 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 346 through 354 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 355 through 380 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 381 through 393 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 394 through 403 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 404 through 420 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 421 through 444 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 445 through 466 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 467 through 481 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 482 through 499 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 500 through 507 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 1 through 10 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 1 through 10 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 1 through 10 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 1 through 10 )

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