PDB-6ymj: Crystal structure of the SAM-SAH riboswitch with adenosine.

ID or keywords:

Entry

Database: PDB / ID: 6ymj

Title

Crystal structure of the SAM-SAH riboswitch with adenosine.

Components

Chains: A,C,F,I,M,O
Chains: B,D,G,J,N,P

Keywords

RNA / Pseudoknot / SAM / Riboswitch

Function / homology

ADENOSINE / 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE) / RNA / RNA (> 10)

Function and homology information

Biological species

Roseobacter sp. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.04 Å

Authors

Huang, L. / Lilley, D.M.J.

Funding support

United Kingdom,

China, 2items

Citation

Journal: Nucleic Acids Res. / Year: 2020
Title: Crystal structure and ligand-induced folding of the SAM/SAH riboswitch.
Authors: Huang, L. / Liao, T.W. / Wang, J. / Ha, T. / Lilley, D.M.J.

History

Deposition	Apr 8, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 22, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jul 29, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 2.0	Apr 13, 2022	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations / Structure summary Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / database_2 / entity / ndb_struct_conf_na / ndb_struct_na_base_pair / ndb_struct_na_base_pair_step / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_struct_assembly_gen / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / pdbx_validate_close_contact / pdbx_validate_rmsd_angle / struct_asym / struct_conn / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.group_PDB / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.label_seq_id / _atom_site.type_symbol / _atom_site_anisotrop.id / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _pdbx_entity_nonpoly.comp_id / _pdbx_entity_nonpoly.name / _pdbx_poly_seq_scheme.auth_mon_id / _pdbx_poly_seq_scheme.auth_seq_num / _pdbx_poly_seq_scheme.pdb_mon_id / _pdbx_poly_seq_scheme.pdb_seq_num / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _struct_site.details / _struct_site.pdbx_auth_seq_id / _struct_site_gen.auth_seq_id / _struct_site_gen.label_asym_id / _struct_site_gen.label_seq_id
Revision 2.1	Mar 8, 2023	Group: Structure summary / Category: struct / Item: _struct.title
Revision 2.2	Feb 7, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6ymj.cif.gz	288 KB	Display	PDBx/mmCIF format
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Validation report

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

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Related structure data

Related structure data	6yl5SC 6ylbC 6ymiC 6ymkC 6ymlC 6ymmC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ymi-5 6yml-1 6ymk-3 6ymk-5 6ymm-1 6ymi-1 6ymk-1 6ymi-3 1kr4-d 1whf-d 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 - HomologyF&H Search

Related structure data

6yl5SC

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	#121 - Jan 2010 70S Ribosomes similarity (1) #130 - Oct 2010 Riboswitches similarity (2) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #157 - Jan 2013 Transfer-Messenger RNA similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #253 - Jan 2021 Expressome similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #15 - Mar 2001 Transfer RNA similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (2) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #10 - Oct 2000 Ribosome similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #245 - May 2020 Spliceosomes similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #65 - May 2005 Self-splicing RNA similarity (1) #98 - Feb 2008 Small Interfering RNA similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #161 - May 2013 Ricin similarity (1) #227 - Nov 2018 Telomerase similarity (1) #230 - Feb 2019 Initiation Factor eIF4E similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1) #265 - Jan 2022 Golgi Casein Kinase similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#121 - Jan 2010
70S Ribosomes
similarity (1)
#130 - Oct 2010
Riboswitches
similarity (2)
#16 - Apr 2001
Aminoacyl-tRNA Synthetases
similarity (1)
#157 - Jan 2013
Transfer-Messenger RNA
similarity (1)
#181 - Jan 2015
Cascade and CRISPR
similarity (1)
#229 - Jan 2019
Fluorescent RNA Aptamers
similarity (1)
#253 - Jan 2021
Expressome
similarity (1)
#260 - Aug 2021
Ribonuclease P
similarity (1)
#146 - Feb 2012
Aminoglycoside Antibiotics
similarity (1)
#15 - Mar 2001
Transfer RNA
similarity (1)
#210 - Jun 2017
Adenine Riboswitch in Action
similarity (2)
#249 - Sep 2020
SARS-CoV-2 RNA-dependent RNA Polymerase
similarity (1)
#10 - Oct 2000
Ribosome
similarity (1)
#87 - Mar 2007
Zinc Fingers
similarity (1)
#105 - Sep 2008
Ribonuclease A
similarity (1)
#226 - Oct 2018
Aminoglycoside Antibiotics and Resistance
similarity (1)
#245 - May 2020
Spliceosomes
similarity (1)
#262 - Oct 2021
Fifty Years of Open Access to PDB Structures
similarity (1)
#65 - May 2005
Self-splicing RNA
similarity (1)
#98 - Feb 2008
Small Interfering RNA
similarity (1)
#104 - Aug 2008
Selenocysteine Synthase
similarity (1)
#106 - Oct 2008
Poly(A) Polymerase
similarity (1)
#143 - Nov 2011
Toll-like Receptors
similarity (1)
#161 - May 2013
Ricin
similarity (1)
#227 - Nov 2018
Telomerase
similarity (1)
#230 - Feb 2019
Initiation Factor eIF4E
similarity (1)
#266 - Feb 2022
Oligosaccharyltransferase
similarity (1)
#81 - Sep 2006
Elongation Factors
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)
#265 - Jan 2022
Golgi Casein Kinase
similarity (1)

Deposited unit

A: Chains: A,C,F,I,M,O

B: Chains: B,D,G,J,N,P

C: Chains: A,C,F,I,M,O

D: Chains: B,D,G,J,N,P

F: Chains: A,C,F,I,M,O

G: Chains: B,D,G,J,N,P

I: Chains: A,C,F,I,M,O

J: Chains: B,D,G,J,N,P

M: Chains: A,C,F,I,M,O

N: Chains: B,D,G,J,N,P

O: Chains: A,C,F,I,M,O

P: Chains: B,D,G,J,N,P

hetero molecules

71 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Chains: A,C,F,I,M,O

B: Chains: B,D,G,J,N,P

hetero molecules

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

2

C: Chains: A,C,F,I,M,O

D: Chains: B,D,G,J,N,P

hetero molecules

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

3

F: Chains: A,C,F,I,M,O

G: Chains: B,D,G,J,N,P

hetero molecules

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

4

I: Chains: A,C,F,I,M,O

J: Chains: B,D,G,J,N,P

hetero molecules

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

5

M: Chains: A,C,F,I,M,O

N: Chains: B,D,G,J,N,P

hetero molecules

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

6

O: Chains: A,C,F,I,M,O

P: Chains: B,D,G,J,N,P

hetero molecules

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

Unit cell

Length a, b, c (Å)	86.599, 147.570, 75.013
Angle α, β, γ (deg.)	90.000, 91.358, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
Symmetry operation	#1: x,y,z #2: -x,y,-z #3: x+1/2,y+1/2,z #4: -x+1/2,y+1/2,-z

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RNA chain , 2 types, 12 molecules ACFIMOBDGJNP

#1: RNA chain	Chains: A,C,F,I,M,O Mass: 8389.874 Da / Num. of mol.: 6 / Source method: obtained synthetically / Source: (synth.) Roseobacter sp. (bacteria)
#2: RNA chain	Chains: B,D,G,J,N,P Mass: 2895.791 Da / Num. of mol.: 6 / Source method: obtained synthetically / Source: (synth.) Roseobacter sp. (bacteria)

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Non-polymers , 5 types, 52 molecules

#3: Chemical	ChemComp-ADN / ADENOSINE Mass: 267.241 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₅O₄ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-CBV / 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE) Type: RNA linking / Mass: 402.093 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₉H₁₃BrN₃O₈P
#6: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 37 / 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: 3.66 Å³/Da / Density % sol: 66.4 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6 Details: 0.01 M Magnesium Sulfate, 0.05 M Sodium Cacodylate pH 6.0, 1.8 M Lithium Sulfate monohydrate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.9119 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 2, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9119 Å / Relative weight: 1
Reflection	Resolution: 2.04→74.99 Å / Num. obs: 90426 / % possible obs: 99.8 % / Redundancy: 3.3 % / B_iso Wilson estimate: 63.49 Å² / CC_1/2: 0.997 / R_merge(I) obs: 0.054 / R_pim(I) all: 0.035 / Net I/σ(I): 11
Reflection shell	Resolution: 2.04→2.08 Å / Redundancy: 3.4 % / R_merge(I) obs: 1.3 / Mean I/σ(I) obs: 0.2 / Num. unique obs: 2973 / CC_1/2: 0.33 / R_pim(I) all: 0.86 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
PHENIX	1.17.1_3660	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6YL5

6yl5

Resolution: 2.04→37.34 Å / SU ML: 0.3513 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 33.9922

	R_factor	Num. reflection	% reflection
R_free	0.2325	4345	4.81 %
R_work	0.1978	-	-
obs	0.1993	90426	76.48 %

Solvent computation

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

Displacement parameters

B_iso mean: 72.16 Å²

Refinement step

Cycle: LAST / Resolution: 2.04→37.34 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	0	4326	301	37	4664

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0015	5145
X-RAY DIFFRACTION	f_angle_d	0.4795	7959
X-RAY DIFFRACTION	f_chiral_restr	0.0181	1068
X-RAY DIFFRACTION	f_plane_restr	0.0024	219
X-RAY DIFFRACTION	f_dihedral_angle_d	13.6764	2436

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 (%)
2.04-2.06	0.6114	6	0.3516	85	X-RAY DIFFRACTION	2.3
2.06-2.09	0.6199	1	0.4552	120	X-RAY DIFFRACTION	3.1
2.09-2.11	0.328	6	0.3799	157	X-RAY DIFFRACTION	4.29
2.11-2.14	0.3976	8	0.409	234	X-RAY DIFFRACTION	6.1
2.14-2.17	0.3573	31	0.3834	611	X-RAY DIFFRACTION	16.53
2.17-2.2	0.3944	66	0.3878	1136	X-RAY DIFFRACTION	30.19
2.2-2.23	0.3846	136	0.3604	2143	X-RAY DIFFRACTION	58.32
2.23-2.26	0.3603	178	0.3645	3060	X-RAY DIFFRACTION	81.62
2.26-2.3	0.3886	189	0.3788	3267	X-RAY DIFFRACTION	89
2.3-2.34	0.3931	155	0.3508	3464	X-RAY DIFFRACTION	91.14
2.34-2.38	0.3583	141	0.3529	3481	X-RAY DIFFRACTION	91.6
2.38-2.42	0.3546	133	0.3323	3475	X-RAY DIFFRACTION	91.78
2.42-2.47	0.3765	177	0.3393	3475	X-RAY DIFFRACTION	93.02
2.47-2.52	0.3296	259	0.322	3604	X-RAY DIFFRACTION	96.91
2.52-2.57	0.3068	199	0.3027	3599	X-RAY DIFFRACTION	97.41
2.57-2.63	0.3244	194	0.2953	3667	X-RAY DIFFRACTION	97.65
2.63-2.7	0.3227	210	0.2997	3605	X-RAY DIFFRACTION	97.35
2.7-2.77	0.3279	259	0.3071	3594	X-RAY DIFFRACTION	96.88
2.77-2.85	0.3151	193	0.3195	3587	X-RAY DIFFRACTION	96.55
2.85-2.94	0.2706	168	0.2876	3596	X-RAY DIFFRACTION	96.19
2.94-3.05	0.2669	121	0.248	3620	X-RAY DIFFRACTION	94.42
3.05-3.17	0.3034	220	0.2312	3418	X-RAY DIFFRACTION	92.45
3.17-3.31	0.2359	157	0.2083	3648	X-RAY DIFFRACTION	96.06
3.31-3.49	0.217	179	0.189	3632	X-RAY DIFFRACTION	98.22
3.49-3.71	0.1661	191	0.174	3671	X-RAY DIFFRACTION	97.48
3.71-3.99	0.2014	147	0.1504	3675	X-RAY DIFFRACTION	96.81
3.99-4.39	0.1852	184	0.1402	3608	X-RAY DIFFRACTION	95.88
4.39-5.03	0.1536	191	0.143	3497	X-RAY DIFFRACTION	93.18
5.03-6.33	0.2083	103	0.1353	3758	X-RAY DIFFRACTION	98.34
6.33-37.34	0.1809	143	0.1517	3594	X-RAY DIFFRACTION	94.46

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	0.536913419681	0.821689836692	-0.145720537545	0.555318928716	-0.231534021852	1.62272099171	0.0837081998278	-0.221451143117	0.398222781324	-0.401226910887	-0.122584107042	0.276882168261	-0.0775381893504	-0.0241558089666	-0.000306978090745	0.605785672952	0.00981789412904	-0.040564401809	0.591599874809	0.0437129978553	0.536517613381	30.8716637917	13.2252601631	22.6521346535
2	0.449831232359	-0.0191415311339	0.078508147072	0.0505011912713	0.0131014848971	0.105964831594	0.17752202446	-0.0471298096489	-0.613945037926	0.063255673109	-0.503978915553	-0.310004685775	-0.0626119001038	0.168534083728	0.000371347587337	0.577797488894	-0.0684508259189	0.0994427790346	0.686504748403	0.0336411900162	0.63329343679	44.5142003986	12.0865709289	30.3131764556
3	0.181020355175	0.170385120481	0.0516495982501	1.22164504601	-0.738170440806	0.24007440562	-0.0652015390689	-0.191354783014	0.18720209062	-0.41745948537	0.0289851253476	0.455348958626	0.0175085922517	-0.124127385999	-0.00075905145573	0.580430059287	-0.00864716234732	-0.0129936803936	0.718866803648	0.0628052450952	0.660199577115	25.571801488	11.9794718423	21.1932283011
4	0.342404953678	0.352672383735	0.597714536008	0.0187972041813	0.181974115172	0.111171853514	0.0691873646192	0.411954816948	0.595559852809	0.254436252625	-0.232092338698	0.188731082211	-0.676390866237	0.544190340915	-0.000545983209395	0.635792354789	-0.00377245327998	0.0905547330304	0.70247461805	0.0648339224764	0.71640535647	45.440236154	23.1192601357	27.6866493808
5	0.970555262027	0.048866193705	2.1468245508	1.7554391062	-0.673049340634	1.39791070684	-0.53714780143	0.390663482567	0.475980333494	-0.495684747842	0.147685106574	-0.391428669307	-0.210537308442	0.272682967669	-0.00071808415151	0.648875054643	-0.144562160709	0.0500496159045	0.967469160655	-0.0567708387031	0.733226544675	-8.7329299355	1.3562036512	9.79507526561
6	1.08758604075	-0.780287872917	0.966001357871	0.619535446434	-0.325486164204	0.586322024578	-0.587553664493	0.848110976468	0.44605930654	-0.44555184484	0.247791422838	-0.679111525731	-0.340932684187	0.0714817431821	0.000579795310226	0.745092219617	-0.239156727778	-0.0228494528367	1.04636472359	-0.00432007683603	0.886924757995	0.434536494855	6.9204425146	12.7550246493
7	0.404665982618	0.490829536889	-1.08097711433	3.04936423376	-1.46614674079	2.28818061411	-0.178803612514	0.494503550632	0.0528495002895	-0.536628842799	0.309007153361	-0.662805913542	0.250615274883	0.436372774781	-4.42492436595E-5	0.739494703934	-0.078111866674	-0.00219430735656	0.936767379019	-0.112838364809	0.538497993649	-13.9897737292	-10.7351988814	11.0814078441
8	1.02129284745	0.201523835742	0.166882357552	0.268457731771	-0.343030316202	1.70002881808	-0.137670101106	0.297222039559	-0.460790085909	0.0447741539339	0.180557866588	0.113878315416	0.126174995016	0.0694496945501	-0.000339642409872	0.549937252918	0.0128578448915	0.00704173291258	0.587943042969	-0.0843464772385	0.495194130295	-5.63787265872	57.44530066	22.6171521657
9	0.524394883547	-0.716028694336	-0.169523178541	0.828185215666	0.285708989141	0.126461254538	-0.326935440045	-0.19919226229	0.431475463526	-0.00781816354171	-0.0299075223257	-0.591510461761	-0.0358635502979	-0.307224170343	0.000198167017224	0.551347231323	0.0981099296147	-0.0114398278786	0.602179849727	0.0717463528332	0.467083508947	-11.6593389524	70.0573208185	29.9523447672
10	1.21112374505	1.16661082802	0.870449657627	1.17075479519	0.890396618824	0.752732789282	-0.0144825243991	0.321709744264	-0.617837561435	-0.0853796331362	0.214366267118	-0.0477530518997	0.124551717174	0.137786801079	-0.000416431603698	0.598631942505	0.110124862482	-0.0393875264577	0.602879474514	-0.0295955381091	0.466278679067	-1.90569186576	53.52750244	21.3601734899
11	0.876892822463	-0.391114021638	-0.986471066864	0.487771940043	-0.0510437435598	0.788251881579	-0.00361202227529	-0.219648600618	-0.429481868363	-0.116833097019	-0.0675879952846	0.484988773268	-0.222531533776	-0.655307715972	-0.00067817494531	0.607528926776	0.0575196663718	-0.0640476197095	0.624173837645	0.0689744190351	0.562348867485	-21.6258067376	65.3852867177	27.2014816882
12	2.07206368484	0.472081362833	0.967474187928	0.239393386066	1.59712171386	1.75198658642	-0.375308853263	0.63085179656	0.447326274408	0.236977221383	-0.318656558281	0.49978040213	-0.0118543039966	-0.165109761567	-0.000684453556409	0.755746327085	0.178959261043	0.0746708464574	0.709390784394	0.216087228406	1.1349277427	24.9996054363	29.799369473	8.50029665863
13	1.04956142834	-0.99520058671	-0.376326256124	0.928501733381	0.518511637855	0.231008524073	-0.121640107586	-0.921826810256	1.33042869007	0.409104385366	-0.658819485846	1.49054031812	-0.382855828878	-0.690762017614	-0.171898308224	0.683791619074	0.26665798259	-0.0824580734015	0.57612617126	-0.095561197381	1.86333623977	24.1459944823	36.1981134985	10.9500895723
14	0.040134536266	-0.0468376655313	-0.104179680752	0.205280079044	0.283001342099	0.226058293738	0.437836507368	0.304195795926	1.01279835218	0.11995217755	-0.427579637108	0.862715369649	0.501863600939	0.280533612229	0.000794620739201	0.830716352843	0.14944166811	0.0627881368853	1.14675559505	-0.189584510896	1.35077538027	6.642241571	34.410656329	11.0835567143
15	2.96457972698	2.2425317904	2.04276055125	1.44001013767	1.11302034395	2.41335110295	-0.0975776404522	0.749718076582	1.05235268577	-0.138758847075	0.174530300865	0.831574779927	-0.188826078151	0.605491400111	-0.000646513400927	0.711880686971	0.06829115624	-0.00334955784435	0.793150793192	0.239075712784	0.941019012206	38.0384851468	31.4967420741	9.82058637083
16	0.145451512912	-0.123328919434	-0.16519369186	0.337702398076	-0.166264871024	0.412254458161	-0.262477426622	-0.168182171106	-0.170394194563	-0.814663222051	-0.341327655125	-0.914578853456	0.234986718808	0.27122493032	-0.00107475930484	0.766620972235	-0.0544499897425	0.150781215345	0.639241818705	0.116623591056	0.719291659989	-22.6868477923	14.9427431458	25.4106405712
17	0.415208031204	0.254521476687	0.0249225262152	0.224962872679	-0.153102590791	0.598735766356	0.400637268053	0.531528149098	0.0722458651618	0.584483450337	-0.418247334183	0.0834713865671	0.367339112938	-0.00279101429883	-0.000556041731034	0.64227067548	-0.0285257628233	0.0680754304992	0.677739424723	-0.0455139726863	0.452062473861	-30.9458980643	-5.70002480871	20.9643925733
18	0.187603604647	0.284586311329	-0.00736872263401	0.9211181006	-0.47376755998	0.274680215914	0.0678786824001	0.217220378232	0.234585126444	0.0537489584159	-0.198829251435	0.463088342654	0.0306318522567	-0.0700141094432	5.83647987647E-5	0.604656195248	-0.0656356714673	0.00364446299018	0.567097568493	-0.113147390464	0.512980668158	-35.1332683275	-7.16395439008	30.5209764306
19	2.03724010153	-0.994865569748	-0.577054263043	0.876881248605	0.680391982151	0.320592577062	0.308145233717	0.305360611028	0.616564431404	-0.230312848912	-0.382164292774	-0.185644965373	-0.258699513432	0.183098488072	-0.00106361965441	0.742946875514	-0.117471878597	0.0856040296382	0.608945407395	-0.0212852719737	0.568564717882	-25.3609098838	9.56660323897	21.8549415518
20	0.305047317135	0.685077143955	0.371656369292	-0.0324312545841	0.052168804414	0.583317414464	-0.300470757172	0.0425802755338	-0.21843081018	-0.281859876812	0.077514409013	0.00222089999369	0.468196278093	0.200247582634	-0.000328052061829	0.657051521594	-0.0547246234645	0.0166353411545	0.638013083063	-0.0905154076767	0.465784069075	-25.8299066739	-13.3604266547	28.1383894135
21	0.186094086389	-0.0329905110264	0.280316018503	-0.0543163383183	-0.129874154818	0.25774990786	0.325504864071	-0.317652581087	0.361318079727	0.215167364413	-0.57913959317	0.449010575198	0.0343391559096	0.686323451626	-0.000437229273287	1.00804928799	-0.0325008422481	0.229162156756	0.717179033861	0.190220135258	1.28022979275	-13.3835237046	31.881620659	16.693071575
22	0.566485863149	-2.35359499441	-0.916977319804	1.78069099822	-0.757371204241	1.39608765451	-0.0652536320003	0.0258504201974	-1.01273385967	-0.583360508985	-0.403269194631	0.816009338746	0.373107366357	0.0411854575486	0.000260112521615	0.893874443385	-0.0225380194911	-0.118285328498	0.552082753654	-0.03201317185	1.18893931381	-18.0324948086	41.4256455353	7.9022083016
23	2.37484422665	-2.00906006727	-1.46626534492	1.34951945834	1.34906448605	2.85509380341	0.172596493768	0.380127684862	-1.28308262163	-0.338171731981	-0.388247909969	0.626555554666	-0.309548394462	-0.636363057552	-0.00113273393004	0.725248357267	-0.00707652400675	-0.195090932504	0.718665838994	-0.0753838571814	0.836117199933	-24.9198932395	54.5007644027	9.37038120198

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 7 through 17 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 18 through 22 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 23 through 32 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 43 through 51 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 7 through 22 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 23 through 32 )
7	X-RAY DIFFRACTION	7	chain 'D' and (resid 43 through 51 )
8	X-RAY DIFFRACTION	8	chain 'F' and (resid 7 through 17 )
9	X-RAY DIFFRACTION	9	chain 'F' and (resid 18 through 22 )
10	X-RAY DIFFRACTION	10	chain 'F' and (resid 23 through 32 )
11	X-RAY DIFFRACTION	11	chain 'G' and (resid 43 through 51 )
12	X-RAY DIFFRACTION	12	chain 'I' and (resid 7 through 22 )
13	X-RAY DIFFRACTION	13	chain 'I' and (resid 23 through 27 )
14	X-RAY DIFFRACTION	14	chain 'I' and (resid 28 through 32 )
15	X-RAY DIFFRACTION	15	chain 'J' and (resid 43 through 51 )
16	X-RAY DIFFRACTION	16	chain 'M' and (resid 7 through 12 )
17	X-RAY DIFFRACTION	17	chain 'M' and (resid 13 through 17 )
18	X-RAY DIFFRACTION	18	chain 'M' and (resid 18 through 22 )
19	X-RAY DIFFRACTION	19	chain 'M' and (resid 23 through 32 )
20	X-RAY DIFFRACTION	20	chain 'N' and (resid 43 through 51 )
21	X-RAY DIFFRACTION	21	chain 'O' and (resid 7 through 12 )
22	X-RAY DIFFRACTION	22	chain 'O' and (resid 13 through 32 )
23	X-RAY DIFFRACTION	23	chain 'P' and (resid 43 through 51 )

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