PDB-6ymi: Crystal structure of the SAM-SAH riboswitch with AMP.

ID or keywords:

Entry

Database: PDB / ID: 6ymi

Title

Crystal structure of the SAM-SAH riboswitch with AMP.

Components

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

Keywords

RNA / Pseudoknot / SAM / Riboswitch

Function / homology

ADENOSINE MONOPHOSPHATE / 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: 2.5 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 20, 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_na_base_pair / ndb_struct_na_base_pair_step / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_struct_assembly_gen / 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.pdbx_number_of_molecules / _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 / _struct_site.details / _struct_site.pdbx_auth_seq_id / _struct_site_gen.auth_seq_id / _struct_site_gen.label_asym_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 ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6ymi.cif.gz	287.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6ymi_validation.pdf.gz	4.9 MB	Display	wwPDB validaton report
Full document	6ymi_full_validation.pdf.gz	4.9 MB	Display
Data in XML	6ymi_validation.xml.gz	9.2 KB	Display
Data in CIF	6ymi_validation.cif.gz	12.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ym/6ymi ftp://data.pdbj.org/pub/pdb/validation_reports/ym/6ymi	HTTPS FTP

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Related structure data

Related structure data	6yl5SC 6ylbC 6ymjC 6ymkC 6ymlC 6ymmC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ymk-1 6ymj-3 6ymm-1 6ymj-1 6ymj-5 6ymk-5 6yml-1 6ymk-3 1f1t-d 1kr4-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 (2) #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) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #24 - Dec 2001 Glycogen Phosphorylase similarity (1) #55 - Jul 2004 DNA Ligase 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 (2)
#157 - Jan 2013
Transfer-Messenger RNA
similarity (1)
#181 - Jan 2015
Cascade and CRISPR
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#229 - Jan 2019
Fluorescent RNA Aptamers
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#253 - Jan 2021
Expressome
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#260 - Aug 2021
Ribonuclease P
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#146 - Feb 2012
Aminoglycoside Antibiotics
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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)
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Elongation Factors
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#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)
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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

72.8 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
12.4 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
12.4 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
12 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
12.4 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
11.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	86.506, 147.359, 74.844
Angle α, β, γ (deg.)	90.000, 91.364, 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

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
1	2
2	2
3	2
4	2
5	2
6	2

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	G	G	C	C	chain 'A'	A	A	7 - 32	1 - 26
2	1	1	G	G	C	C	chain 'C'	C	C	7 - 32	1 - 26
3	1	1	G	G	C	C	chain 'F'	F	E	7 - 32	1 - 26
4	1	1	G	G	C	C	chain 'I'	I	G	7 - 32	1 - 26
5	1	1	G	G	C	C	chain 'M'	M	I	7 - 32	1 - 26
6	1	1	G	G	C	C	chain 'O'	O	K	7 - 32	1 - 26
1	2	2	A	A	A	A	chain 'B'	B	B	43 - 51	1 - 9
2	2	2	A	A	A	A	chain 'D'	D	D	43 - 51	1 - 9
3	2	2	A	A	A	A	chain 'G'	G	F	43 - 51	1 - 9
4	2	2	A	A	A	A	chain 'J'	J	H	43 - 51	1 - 9
5	2	2	A	A	A	A	chain 'N'	N	J	43 - 51	1 - 9
6	2	2	A	A	A	A	chain 'P'	P	L	43 - 51	1 - 9

NCS ensembles :

ID
1
2

#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)
#3: Chemical	ChemComp-CBV / 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE) Type: RNA linking / Mass: 402.093 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₉H₁₃BrN₃O₈P
#4: Chemical	ChemComp-AMP / ADENOSINE MONOPHOSPHATE Mass: 347.221 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₇P / Feature type: SUBJECT OF INVESTIGATION / Comment: AMP*YM
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 20 / Source method: isolated from a natural source / Formula: H₂O
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: 3.55 Å³/Da / Density % sol: 65.32 %
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: 2.5→74.82 Å / Num. obs: 57583 / % possible obs: 99.2 % / Redundancy: 3.4 % / B_iso Wilson estimate: 60.27 Å² / CC_1/2: 0.99 / R_merge(I) obs: 0.111 / R_pim(I) all: 0.072 / Net I/σ(I): 8.3
Reflection shell	Resolution: 2.5→2.54 Å / R_merge(I) obs: 0.83 / Num. unique obs: 1582 / CC_1/2: 0.55 / R_pim(I) all: 0.52 / % possible all: 98.6

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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: 2.5→74.59 Å / SU ML: 0.5026 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.0383

	R_factor	Num. reflection	% reflection
R_free	0.2418	2895	5.03 %
R_work	0.2138	-	-
obs	0.2151	57583	90.06 %

Solvent computation

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

Displacement parameters

B_iso mean: 69.82 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→74.59 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	0	4326	333	20	4679

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0025	5181
X-RAY DIFFRACTION	f_angle_d	0.7973	8022
X-RAY DIFFRACTION	f_chiral_restr	0.0362	1068
X-RAY DIFFRACTION	f_plane_restr	0.0058	219
X-RAY DIFFRACTION	f_dihedral_angle_d	15.2629	2517

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 (%)
2.5-2.54	0.4581	116	0.391	1982	X-RAY DIFFRACTION	69.42
2.54-2.58	0.3949	151	0.3767	2507	X-RAY DIFFRACTION	86.27
2.58-2.63	0.434	148	0.3644	2477	X-RAY DIFFRACTION	87.06
2.63-2.68	0.3727	155	0.3391	2619	X-RAY DIFFRACTION	90.06
2.68-2.74	0.3198	190	0.3244	2491	X-RAY DIFFRACTION	90.42
2.74-2.8	0.3425	156	0.327	2618	X-RAY DIFFRACTION	90.51
2.8-2.86	0.3378	136	0.3198	2605	X-RAY DIFFRACTION	89.46
2.86-2.93	0.3554	134	0.3138	2610	X-RAY DIFFRACTION	90.2
2.93-3.01	0.3142	162	0.2847	2548	X-RAY DIFFRACTION	88.36
3.01-3.1	0.2706	124	0.2694	2538	X-RAY DIFFRACTION	88.12
3.1-3.2	0.3196	167	0.2377	2575	X-RAY DIFFRACTION	90.79
3.2-3.32	0.2679	159	0.2298	2724	X-RAY DIFFRACTION	93.39
3.32-3.45	0.2445	100	0.2126	2730	X-RAY DIFFRACTION	93.09
3.45-3.61	0.2449	142	0.217	2693	X-RAY DIFFRACTION	93.16
3.61-3.8	0.2184	136	0.1854	2654	X-RAY DIFFRACTION	92.14
3.8-4.03	0.2027	91	0.1843	2750	X-RAY DIFFRACTION	92.24
4.03-4.34	0.2057	149	0.1729	2584	X-RAY DIFFRACTION	90.29
4.35-4.78	0.2177	85	0.1808	2708	X-RAY DIFFRACTION	91.88
4.78-5.47	0.2156	160	0.1771	2722	X-RAY DIFFRACTION	94.77
5.48-6.9	0.1852	99	0.1718	2772	X-RAY DIFFRACTION	93.88
6.9-74.59	0.1386	135	0.1729	2781	X-RAY DIFFRACTION	95.54

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	0.566975899335	0.587881085306	-0.169302165838	1.77024801947	0.640632240032	0.240574242444	-0.0897668370258	0.0548033842033	0.540560277538	-0.618038614144	0.000660972711752	0.637357904907	-0.22252228355	-0.2010743332	-0.000379338297721	0.619742219889	0.0614036410971	-0.0822711253047	0.632852218643	0.0582861312903	0.595140709037	30.7418443654	13.1607799829	22.5402790214
2	0.540928842258	0.138728805099	0.143167452422	0.168116416368	0.218170290931	0.204724171434	-0.00986980964455	-0.22143776255	-0.748463889044	-0.114484123898	-0.266002968277	-0.303219478241	-0.113188021991	-0.151499677471	5.53802965394E-5	0.539792126466	-0.0509059806147	0.117735206519	0.641868796491	-0.0105047886968	0.617219995989	44.4316105071	12.0439613544	30.2730535148
3	0.395999688048	0.0613223101108	0.0138122565544	2.0399583948	-0.821806145397	0.303872389101	-0.178461752023	-0.0909465639892	0.108299541627	-0.621823781945	0.142496451578	0.702994446487	-0.216429032641	-0.157243710823	-0.0013459973253	0.493416688524	-0.00276875282823	-0.0446567603601	0.680468738598	0.073254426569	0.551749061348	25.4782398455	11.9271220541	21.1116395324
4	0.0648407970398	-0.181412784428	-0.00478032418229	0.764704103909	0.446321168484	0.178257709025	0.217383830438	0.416128664517	0.370869970932	0.107302897078	-0.000325910404887	0.116697706424	-0.739629569235	0.538970318366	0.00116502360521	0.599580162343	-0.0179729270409	0.038032085732	0.642265923972	0.0139293778664	0.651263313188	45.3930048838	23.0263830833	27.5751160942
5	-0.0108372653699	0.304999594823	-0.114512772904	1.03677236793	-1.18396156706	1.17262659227	-1.09762812186	0.46918002814	1.27043772693	-0.942803550738	-0.52065619287	0.0813521113362	-0.0930107588544	0.281379773679	-0.31182371948	0.374855155814	-0.121303534854	-0.231146573667	0.94557620409	-0.0454396858059	1.341868016	-4.4546196373	2.96190724298	10.6291339442
6	0.891082461131	0.94490629454	0.870241262079	2.20980909175	-0.191834607112	0.492809492173	-0.942904409973	0.269108209294	0.276212085334	-0.564642245918	0.252378444722	-0.658422600176	-0.531970950446	0.194356293185	-0.00905944367568	0.742043134463	-0.176656942734	-0.100174894873	0.889861403918	-0.0787976052094	0.872616314806	-5.29032180775	3.97714919454	10.8402897164
7	0.552039647902	0.0762046947222	-1.11971080616	2.43626448241	-1.13726596312	2.6334351477	-0.403678689749	0.336595379757	0.330348483151	-0.54956527849	0.159751682565	-0.991696784449	0.568428381083	0.576183093174	-0.000954714074018	0.742808951337	-0.0823900998309	0.0274790157693	0.862906840791	-0.0589030655788	0.672808937121	-14.0777288545	-10.6468802689	10.9020776158
8	2.13668104637	0.860484543673	0.20420733818	0.508780608152	-0.339984317234	0.281552560143	-0.238219190836	0.214587261875	-0.390663071425	-0.232520930784	0.222994350163	-0.158597971677	0.264747090112	-0.0766875687556	1.99794890952E-5	0.624902824617	0.0260613381569	0.0168211485587	0.578879296586	-0.0980998015567	0.449097962705	-5.55394808634	57.3914028047	22.5401787257
9	2.47302168285	-0.834885113476	0.834827644232	0.380632891215	-0.185486687024	0.254924131525	-0.000458314655777	-0.143046568602	-0.081119542778	0.0526106191782	0.166096589005	-0.0114556693227	-0.0754841327971	-0.0111898114793	0.000998402573572	0.569733360306	0.0557133365032	-0.0012684495477	0.540385135877	0.023999017922	0.423904698171	-10.7516526812	62.6898787623	26.0885774667
10	1.22074394841	0.450837569512	0.151848328621	0.164685364793	0.0745327742868	0.568411163255	-0.437427417739	0.42781581874	-1.51749986808	0.307492368587	0.755403765233	0.0172879795309	-0.115103474603	0.225593196225	0.00194133509926	0.68193773165	0.146071210424	-0.0359866381469	0.6331075329	-0.188977460229	0.671280714699	6.59380739003	50.8960768783	19.9684341204
11	0.891874348169	-0.419075974103	-0.460166319488	0.992430637684	-0.753980092827	1.27542974623	0.176023063146	-0.0276959422153	-0.112141115618	-0.339540183491	-0.334668716781	0.400090985103	-0.393632945594	-1.14698936766	0.000437125293324	0.601603899947	0.0580645741114	0.0245363610085	0.573310838005	0.0206947140764	0.54826537834	-21.6301803605	65.2806767437	27.0953758433
12	0.176835026955	0.2188154903	-0.149756456167	0.436029694835	0.187646931438	0.617984094812	-0.236022018661	0.509320784548	0.00832227745382	0.0552400418895	0.094338785424	-1.05321744388	1.24356667087	-0.694234577344	0.0157384890499	1.00296709063	0.218599598901	0.119890731141	0.844167299053	-0.330381903663	1.27933697596	12.3469977264	32.3678196673	16.224355636
13	1.26762534822	0.590447276797	0.524085128342	0.323123377916	0.591729400348	1.1549519398	-0.267193188809	1.06335582941	0.526439329309	-0.0613856120664	0.15161109098	0.944564108388	-0.242175487968	-0.289315732231	-0.00185758921537	0.829673430563	0.18980304275	0.00727915534339	0.823636429257	0.253589728985	0.947277260383	31.1768108531	28.4969559877	4.56783047508
14	0.382845011494	-0.260456959207	-0.493412630677	0.154910607359	0.302792478128	0.379369477232	-0.0410964248436	0.690904715335	1.54659469709	-0.265232174861	-0.631848835902	0.293076595858	0.459254641155	-0.498115408765	-0.0132694203157	0.812025623481	0.222799892668	-0.0396976114022	0.918930782546	-0.101889166008	1.42483422351	15.5573753412	35.3237823346	10.9273592337
15	2.51307004764	1.6193290209	1.33908949168	1.38199023813	0.0801007511011	1.96631228525	-0.0375480646621	0.549693861166	0.953607105139	-0.777953106923	0.348824887903	0.997265772189	-0.347882698566	0.336613574004	0.000764519166985	0.777831565485	0.147880238263	-0.0632800489994	0.761284482771	0.194897966072	0.791551185067	38.0369916597	31.3615353578	9.79096055217
16	1.48499975578	-1.35158936583	0.0708890551429	1.1737412922	0.269117002329	0.532799390783	0.274848670895	0.346273971424	0.368560231593	-0.0116688914526	-0.49128376685	0.0661576751519	-0.0682135675699	0.269992230715	-0.000508107448806	0.58660901306	-0.0405913787895	0.10134595332	0.642648019724	0.105889094709	0.411119104095	-26.8499293192	4.45429454528	23.0215458527
17	0.503554003646	0.206757021894	0.282932746234	0.714141685356	-0.452358596532	0.604723955835	-0.0585209238062	-0.0351332379121	0.262240478663	-0.185035086082	-0.173498635964	0.616573751511	-0.337468950173	-0.158462727944	0.000222671053054	0.550434454864	-0.0231733630706	0.0256581086697	0.536195549509	-0.0474759797256	0.514267284304	-34.9964424031	-7.01786011226	30.4170211351
18	2.03563241384	-1.18170162311	-0.644478606458	0.629459589936	0.384199678378	0.152072991677	0.183602895139	0.2466980754	0.602445749182	-0.220372842943	-0.392373347143	-0.124606859684	-0.28936748391	0.108505481431	-0.0244795223372	0.740906513347	-0.174740476522	0.0957066936983	0.631232442348	-0.0364316725951	0.452024839405	-25.2753949036	9.63854519808	21.7656309658
19	1.12543277281	0.197342761891	1.26030162231	0.920852800058	0.134365145583	1.2642613045	-0.209723777608	0.169301537101	0.0346268313483	-0.321195384097	0.327708129175	0.0270283375396	0.680099652846	0.274964015021	0.00011450316541	0.556194403444	-0.0646586692346	0.017804865553	0.594625157833	-0.0441823717996	0.48108611872	-25.7679806171	-13.2643897064	27.9966638702
20	0.418753603294	0.109886013287	-0.0119016075804	0.0407989571801	-0.167539758157	0.826763776737	0.709734446093	0.0182740552792	0.616575555032	0.257908820619	-0.985940727194	0.249633299423	-0.485810497094	1.46672663322	0.0299061943095	1.0397853168	-0.164180732715	0.0924683514157	0.743469060686	0.304048161384	1.66506518721	-13.303679375	31.9676910436	16.6108570433
21	0.988725221171	-0.809346927813	-1.02276800202	1.03211657988	0.233806004092	1.48510652105	0.285622384006	0.0611357889865	-1.03820827597	-0.354304447513	-0.479548337068	-0.0131836180557	0.276838400432	-0.459986780896	-0.000923643419111	0.814339208941	-0.0702476627008	-0.165583413309	0.619203247189	-0.0511460146343	0.819901867909	-18.6981463607	49.8131085097	4.41403304936
22	0.10700462366	0.11525715357	-0.385432157828	0.123274444858	-0.449606166415	0.960957363769	-0.220661659214	-0.114239189141	-0.653714126393	-0.663923708978	-0.379577142118	0.453709094428	0.552100813541	0.689830834849	-0.000303013233186	1.01261481039	-0.0653216911172	0.0446117853378	0.601331400933	0.0505833567288	1.37488852952	-17.2306933555	33.0810371107	11.1206302829
23	1.26532152542	-1.24630590312	-1.46475417121	1.27478758774	1.62489983971	2.65509919301	-0.0356421131937	0.374071125991	-0.936019005906	-0.804094728804	-0.279142279492	0.92185302858	0.0635022903689	-0.745747771709	-0.000718822883674	0.711288715831	-0.0409840584917	-0.212960689828	0.662791135594	-0.0870954293885	0.836297248166	-24.7858139393	54.4551815146	9.34267934976

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 17 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 18 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 27 )
10	X-RAY DIFFRACTION	10	chain 'F' and (resid 28 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 12 )
13	X-RAY DIFFRACTION	13	chain 'I' and (resid 13 through 22 )
14	X-RAY DIFFRACTION	14	chain 'I' and (resid 23 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 17 )
17	X-RAY DIFFRACTION	17	chain 'M' and (resid 18 through 22 )
18	X-RAY DIFFRACTION	18	chain 'M' and (resid 23 through 32 )
19	X-RAY DIFFRACTION	19	chain 'N' and (resid 43 through 51 )
20	X-RAY DIFFRACTION	20	chain 'O' and (resid 7 through 12 )
21	X-RAY DIFFRACTION	21	chain 'O' and (resid 13 through 22 )
22	X-RAY DIFFRACTION	22	chain 'O' and (resid 23 through 32 )
23	X-RAY DIFFRACTION	23	chain 'P' and (resid 43 through 51 )

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