PDB-6yl5: Crystal structure of the SAM-SAH riboswitch with SAH

ID or keywords:

Entry

Database: PDB / ID: 6yl5

Title

Crystal structure of the SAM-SAH riboswitch with SAH

Components

Chains: A,B,C,D,E,F,G,H,I,J,K,L

Keywords

RNA / Pseudoknot / SAM / Riboswitch

Function / homology

S-ADENOSYL-L-HOMOCYSTEINE / RNA / RNA (> 10)

Function and homology information

Biological species

Roseobacter sp. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 1.7 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 6, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 22, 2020	Provider: repository / Type: Initial release
Revision 1.1	May 15, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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_comp_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.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.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6yl5.cif.gz	382.7 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6yl5_validation.pdf.gz	2.8 MB	Display	wwPDB validaton report
Full document	6yl5_full_validation.pdf.gz	2.9 MB	Display
Data in XML	6yl5_validation.xml.gz	20.6 KB	Display
Data in CIF	6yl5_validation.cif.gz	29.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yl/6yl5 ftp://data.pdbj.org/pub/pdb/validation_reports/yl/6yl5	HTTPS FTP

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Related structure data

Related structure data	6ylbC 6ymiC 6ymjC 6ymkC 6ymlC 6ymmC C: citing same article (ref.)
Similar structure data	6ymk-d 6ymj-d 6ylb-d 6ymi-d 3ubi-1 5o82-2 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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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)

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)

Deposited unit

A: Chains: A,B,C,D,E,F,G,H,I,J,K,L

B: Chains: A,B,C,D,E,F,G,H,I,J,K,L

C: Chains: A,B,C,D,E,F,G,H,I,J,K,L

D: Chains: A,B,C,D,E,F,G,H,I,J,K,L

E: Chains: A,B,C,D,E,F,G,H,I,J,K,L

F: Chains: A,B,C,D,E,F,G,H,I,J,K,L

G: Chains: A,B,C,D,E,F,G,H,I,J,K,L

H: Chains: A,B,C,D,E,F,G,H,I,J,K,L

I: Chains: A,B,C,D,E,F,G,H,I,J,K,L

J: Chains: A,B,C,D,E,F,G,H,I,J,K,L

K: Chains: A,B,C,D,E,F,G,H,I,J,K,L

L: Chains: A,B,C,D,E,F,G,H,I,J,K,L

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	86.750, 147.610, 74.660
Angle α, β, γ (deg.)	90.000, 92.070, 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

Components on special symmetry positions

ID	Model	Components
1	1	B-231- HOH

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RNA chain , 1 types, 12 molecules ABCDEFGHIJKL

#1: RNA chain	Chains: A,B,C,D,E,F,G,H,I,J,K,L Mass: 11330.620 Da / Num. of mol.: 12 / Source method: obtained synthetically / Source: (synth.) Roseobacter sp. (bacteria)

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Non-polymers , 5 types, 564 molecules

#2: Chemical	ChemComp-SAH / S-ADENOSYL-L-HOMOCYSTEINE Type: L-peptide linking / Mass: 384.411 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₁₄H₂₀N₆O₅S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO₄
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 533 / 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 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging 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: 0.912 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Dec 1, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.912 Å / Relative weight: 1
Reflection	Resolution: 1.7→74.75 Å / Num. obs: 190284 / % possible obs: 98.4 % / Redundancy: 3.39 % / B_iso Wilson estimate: 34.22 Å² / CC_1/2: 0.988 / R_merge(I) obs: 0.089 / R_pim(I) all: 0.057 / Net I/σ(I): 7.3
Reflection shell	Resolution: 1.7→1.73 Å / R_merge(I) obs: 0.942 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 4855 / CC_1/2: 0.5 / R_pim(I) all: 0.586

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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
SOLVE		phasing

Refinement

Method to determine structure:

SAD / Resolution: 1.7→74.61 Å / SU ML: 0.2066 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 22.1816

	R_factor	Num. reflection	% reflection
R_free	0.2004	9346	4.91 %
R_work	0.1723	-	-
obs	0.1736	190284	94.04 %

Solvent computation

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

Displacement parameters

B_iso mean: 49.1 Å²

Refinement step

Cycle: LAST / Resolution: 1.7→74.61 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	0	4452	247	533	5232

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0119	5211
X-RAY DIFFRACTION	f_angle_d	1.9006	8079
X-RAY DIFFRACTION	f_chiral_restr	0.0748	1074
X-RAY DIFFRACTION	f_plane_restr	0.0189	225
X-RAY DIFFRACTION	f_dihedral_angle_d	15.8989	2583

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 (%)
1.7-1.72	0.3705	318	0.3384	5687	X-RAY DIFFRACTION	89.98
1.72-1.74	0.3627	291	0.326	6235	X-RAY DIFFRACTION	96.21
1.74-1.76	0.28	259	0.3012	6215	X-RAY DIFFRACTION	96.21
1.76-1.79	0.3305	269	0.2956	6274	X-RAY DIFFRACTION	96.59
1.79-1.81	0.2743	322	0.2747	6154	X-RAY DIFFRACTION	96.83
1.81-1.84	0.2574	319	0.2626	6168	X-RAY DIFFRACTION	96.55
1.84-1.86	0.2699	347	0.2586	6215	X-RAY DIFFRACTION	96.15
1.86-1.89	0.2852	361	0.2702	5828	X-RAY DIFFRACTION	92.69
1.89-1.92	0.3126	299	0.2743	5792	X-RAY DIFFRACTION	89.75
1.92-1.95	0.2417	325	0.2418	6106	X-RAY DIFFRACTION	95.46
1.95-1.98	0.2185	388	0.2233	6137	X-RAY DIFFRACTION	97.17
1.98-2.02	0.2573	371	0.2283	6080	X-RAY DIFFRACTION	94.88
2.02-2.06	0.2349	398	0.2258	5749	X-RAY DIFFRACTION	91.41
2.06-2.1	0.2476	340	0.2133	6087	X-RAY DIFFRACTION	95.81
2.1-2.15	0.2654	334	0.206	6203	X-RAY DIFFRACTION	96.53
2.15-2.2	0.2627	335	0.2008	6206	X-RAY DIFFRACTION	96.32
2.2-2.25	0.2583	326	0.2054	5944	X-RAY DIFFRACTION	92.78
2.25-2.31	0.2407	340	0.202	6133	X-RAY DIFFRACTION	96.73
2.31-2.38	0.2292	333	0.1997	6173	X-RAY DIFFRACTION	95.73
2.38-2.46	0.2159	300	0.1915	6043	X-RAY DIFFRACTION	94.71
2.46-2.54	0.2441	271	0.1932	6273	X-RAY DIFFRACTION	96.72
2.54-2.65	0.2416	279	0.1948	6001	X-RAY DIFFRACTION	93.58
2.65-2.77	0.2309	355	0.1982	6012	X-RAY DIFFRACTION	93.58
2.77-2.91	0.2265	263	0.1971	5956	X-RAY DIFFRACTION	93.34
2.91-3.1	0.2192	251	0.1718	6050	X-RAY DIFFRACTION	92.69
3.1-3.33	0.1556	281	0.159	5920	X-RAY DIFFRACTION	92.26
3.33-3.67	0.1613	199	0.1402	5882	X-RAY DIFFRACTION	90.13
3.67-4.2	0.1555	217	0.1258	5845	X-RAY DIFFRACTION	89.91
4.2-5.29	0.1528	302	0.1299	5884	X-RAY DIFFRACTION	91.24
5.29-74.61	0.1627	353	0.1425	5686	X-RAY DIFFRACTION	89.45

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	3.2686094004	3.08495695357	0.793290912605	2.99267180554	0.926633709087	7.88938663549	-0.565162599221	-0.72779773833	0.634894821646	0.0370527453947	0.223692382328	0.734861931731	-0.169517045601	-0.688227751664	0.285991607953	0.398564448882	-0.0297530411533	-0.0844169993208	0.361216666257	-0.0043990132372	0.517134000685	19.7278899186	11.463036855	24.960682496
2	4.76279579106	0.473764918343	1.49065773338	0.510130010807	-0.26623152904	2.4846129056	0.0678485225926	-0.0693616225681	-0.0472421268419	-0.087527659783	0.0194810391079	0.0502071595804	0.111542049665	-0.019135885974	-0.037019917345	0.313678040836	-0.00477246602122	-0.000265841546518	0.259608436197	0.0273218751987	0.282384036537	38.8915638953	15.0020913814	24.2703098182
3	1.79550767715	1.57390699642	-0.240041832445	7.03747929359	-0.965844028188	4.44856697408	-0.392499371925	0.336718259723	0.255625651797	-0.837800349891	0.465096947024	1.02326253045	0.342524785588	-0.337581455051	-0.0831801309759	0.369138577838	-0.0113377522383	-0.183561862439	0.38359281157	0.0701287705963	0.537869610581	19.0652062973	6.06009986362	19.2185913275
4	0.743433133656	-0.552141560805	0.622614321381	1.38669973956	-0.0577463019438	1.79907652856	-0.0331872240262	0.0920008332824	0.261161466569	0.0120633476703	-0.0991354791134	-0.0897883586696	-0.293999567614	0.36511705173	0.141809833029	0.36433250102	-0.0529994895291	-0.0105713848366	0.388883926984	0.0259995090845	0.319290524676	45.09598051	23.3097655122	27.4329442297
5	4.72668578203	1.37526948307	2.19618461452	1.18955507668	-0.28328049281	1.17737153634	-0.446063398166	0.476606792483	0.744977846508	-0.313708967944	-0.0283143068183	-0.419872005751	-0.155355751662	0.115526072216	0.440495300671	0.37821642686	-0.108669267682	0.0379764695548	0.640205436786	0.0153325500042	0.68555502744	-4.72553329262	4.305885308	11.5396352546
6	4.11612868213	2.80143775795	0.900240703116	9.42073863182	6.16416798456	4.55146894658	-0.453755928432	0.102607341087	0.0410077414431	-1.18973975793	0.38563776418	-0.0506776251385	-0.547110272614	0.956770372907	-0.0139265830332	0.490695391611	-0.098466840645	0.0604493959179	0.314189543525	-0.00483234243465	0.352282203764	-18.2959726937	-2.02793951951	7.60976787802
7	2.20071426784	0.764155185578	0.382148941671	1.32888095109	-0.729721433851	1.1086036817	-0.73539628737	0.967004265087	0.356443710234	-0.263629778786	0.52753812525	-0.884162964525	-0.346782915352	0.316264983102	0.267278186302	0.483243777897	-0.210274401296	-0.00372299721629	0.726080890346	0.0144199543849	0.776853191642	0.065882295458	7.13378349668	12.6580481892
8	2.57695399326	2.49669875987	1.5356959621	4.63225371957	0.669695568986	6.51309370586	-0.0619040251243	-0.0474213744326	-0.162988522677	-0.364012071163	0.20145162502	-0.62721736715	0.285570063962	0.238921015956	-0.227497049509	0.377988419687	0.00432556047641	0.0892524240721	0.340161076714	-0.0853918211562	0.379348136277	-14.3406450359	-10.5236704722	11.1405120559
9	6.40337005996	-4.39206957881	0.495612070855	3.59734037359	-0.424110018755	1.054489775	-0.331535373387	0.00220758476126	-0.335438464239	0.340591004998	0.266284420473	0.0787151551681	0.0505737331398	0.0942321502427	0.0556731241039	0.372105607958	-0.00943776724104	0.00173329365992	0.343028315822	-0.0482990961914	0.350456960778	-5.1481788166	56.5995299861	22.9634919393
10	2.26941200472	-3.3773277006	2.03546021313	8.67707471937	-7.93779661388	8.23770451841	-0.101893181548	-0.131275216757	0.293424353613	0.0736060564883	-0.23915136102	-0.376691114751	-0.132490210876	0.313797477825	0.439647373798	0.341716639401	0.0149200470399	-0.0501608932399	0.351359451448	-0.00452445835481	0.301794569061	-12.0700652681	69.9394907607	29.6223478596
11	6.48546195218	-0.340361013573	-1.28863486298	1.13372891893	0.613280721392	2.5256839769	-0.122614783871	0.322796996695	-0.434280478858	0.0314983878148	0.110657157453	-0.151547083058	0.167832425432	0.202785661801	0.00601179753753	0.3584289308	0.0331673460407	-0.0201653439031	0.318122438623	-0.0592690465431	0.357538601355	-2.18460408725	53.5045967151	21.2156604094
12	1.33608278316	0.338388155198	-0.435968148257	2.49302663433	1.21655564338	2.95524167834	0.0115586415036	0.0111695926194	-0.0214012569066	-0.182828175522	-0.146595737825	0.39052436168	-0.149087357436	-0.509520551097	0.18265059029	0.284953932145	0.0211807845452	-0.0420131364423	0.360845932454	-0.0148307776795	0.285895964964	-21.9877768315	65.2579332912	26.7369567656
13	4.93232869286	-2.2532972766	-1.27194634445	2.545736323	1.21007585805	2.65660150268	-0.409754231475	-0.113111764676	-0.216362138518	0.18928497647	0.000162984323588	0.655314597639	-0.0084309165583	-0.138072277356	0.446077129967	0.429057894875	0.100911980858	0.0412944764152	0.328446861137	0.0255798431751	0.538693512686	20.2388296785	32.0499047594	9.86443463678
14	9.51901952649	-3.85890368663	-5.80997250325	3.13076389464	2.05373654225	3.84245686662	0.0372884240685	0.522595697139	-0.0484120824559	-0.0246406018367	0.0253586895956	0.228349623906	-0.119949353078	-0.476460296807	0.0886394442345	0.292928806012	-0.00715617836443	-0.0411056839303	0.334904954222	0.0214411621494	0.304072025615	32.4955304514	23.4341639472	6.11466754466
15	3.16639691268	-0.315963392464	-0.655604254932	3.28045332347	0.313672143778	0.950756204951	-0.0622269557551	0.0762109090534	-0.109037763645	0.19626989804	-0.0609578940208	0.592817031713	-0.243998373781	-0.417927536216	0.107827916425	0.400919396517	0.133098804706	0.0394128378832	0.418895679975	-0.0194873447767	0.491123034679	15.3878331619	35.2776940121	10.5745984451
16	5.67987483844	-0.864876941622	-0.421716567585	1.98063492772	1.53491312938	4.46189927157	-0.0943729280472	0.172610690132	0.367868327849	-0.0159767924355	0.110222440615	0.181196847703	-0.183383267511	0.162841247424	-0.0728992666196	0.277741501232	-0.0176420061504	-0.0117500806396	0.262083398385	0.0783966224249	0.256872402462	37.8895308589	31.2784542929	9.49197399399
17	7.1211969038	5.47677299903	0.153517614586	9.60804061611	-1.3364570791	3.30065666543	0.242706420684	-0.477773643898	0.0903520418979	0.0370281555287	-0.597901975849	-0.689574527397	-0.123041009696	0.422008541597	0.327553932912	0.372498210159	-0.0142585328027	0.0416129991862	0.381541781034	0.091490610867	0.42634944546	-23.4321781183	14.8434684842	25.8806322741
18	1.24069130876	0.61276829603	-0.0439079317966	4.78576282668	-0.972945472615	2.8504860138	0.192384605368	0.0578569386859	0.0268741548424	-0.150748232042	-0.147911211078	0.19705480788	0.230908283739	-0.230056940939	-0.0697587416704	0.332972469606	-0.024018844802	0.0165413682182	0.347709414645	-0.0228564003428	0.314310303589	-31.2910009445	-5.68037428829	21.114124722
19	0.524659474844	0.578527306024	-0.971504701449	3.51215062512	-1.48513522483	2.84475163587	0.0565454280565	0.0879177304844	0.0405921678491	-0.141085594111	-0.0356600658442	-0.00712990145133	-0.153818679992	-0.0919071569206	0.00920542253976	0.332660404523	-0.0107639539238	-0.00844608212471	0.342289496151	-0.018802577825	0.287327431742	-29.526619132	-2.81170052312	26.9115954182
20	8.16110939068	-3.42077941785	-2.42903527409	8.869603586	-2.67096889353	3.35407456243	0.488977163197	0.0097837181471	0.835963027677	-0.690748383108	-0.715764303199	-0.444243241502	-0.338785537115	0.230729238174	0.121775620655	0.346786822639	0.00768119369782	0.0780220861227	0.341762234523	0.0812424717337	0.428429904595	-27.6114586231	18.0924297154	20.1598702046
21	2.52884093864	0.931099637865	-0.780562503295	0.869363693793	-0.521369516335	2.6806923455	-0.236076557889	0.0625223163095	-0.401055795804	-0.105193494304	0.0543094753711	-0.183264425943	0.501961366343	-0.083193854763	0.189092279565	0.393695052002	0.000967355497973	0.0197266332955	0.293230621769	-0.012461981364	0.323590973022	-26.1440486433	-13.395103016	28.1177468952
22	1.15281466133	-0.0371009134399	-0.554090830511	3.81910537564	-1.88114369927	2.12627875903	-0.109863925996	-0.0399509085986	-0.539638849677	-0.0812071739201	-0.169963200066	-0.205068224108	0.128802781945	0.0296078060985	0.345819174609	0.457552368259	-0.0693271163093	-0.0322359439006	0.312865986654	0.00977922872658	0.524568279482	-17.008532704	38.8413266361	10.0369762415
23	2.09402343932	-0.403225920729	0.739968718005	3.99263347999	-2.16611067781	2.72224287098	0.0939587918728	-0.065613651521	-0.360654276866	-0.367677442096	-0.202225279504	-0.240313711129	0.334116035819	0.113851481292	0.127748120964	0.406511611764	-0.00595795496683	-0.00130149240597	0.312161134498	-0.0225496195573	0.379525161853	-16.6820749097	39.5938659325	9.37656834582
24	1.3800759043	-0.51683565356	-1.60682984876	2.85248412456	-2.85336330372	6.44281077909	0.168340620763	-0.0452469395596	-0.257198030479	-0.353982054099	-0.237778100934	0.275934581734	-0.247219626634	-0.399690644399	0.00856164998554	0.318952796225	0.00400326342827	-0.0882416771818	0.33764351039	-0.0476079588535	0.363041746455	-24.8467464819	54.4958912208	8.88558552084

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 7 through 12 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 13 through 27 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 28 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 22 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 23 through 32 )
8	X-RAY DIFFRACTION	8	chain 'D' and (resid 43 through 51 )
9	X-RAY DIFFRACTION	9	chain 'E' and (resid 7 through 17 )
10	X-RAY DIFFRACTION	10	chain 'E' and (resid 18 through 22 )
11	X-RAY DIFFRACTION	11	chain 'E' and (resid 23 through 32 )
12	X-RAY DIFFRACTION	12	chain 'F' and (resid 43 through 51 )
13	X-RAY DIFFRACTION	13	chain 'G' and (resid 7 through 17 )
14	X-RAY DIFFRACTION	14	chain 'G' and (resid 18 through 22 )
15	X-RAY DIFFRACTION	15	chain 'G' and (resid 23 through 32 )
16	X-RAY DIFFRACTION	16	chain 'H' and (resid 43 through 51 )
17	X-RAY DIFFRACTION	17	chain 'I' and (resid 7 through 12 )
18	X-RAY DIFFRACTION	18	chain 'I' and (resid 13 through 17 )
19	X-RAY DIFFRACTION	19	chain 'I' and (resid 18 through 27 )
20	X-RAY DIFFRACTION	20	chain 'I' and (resid 28 through 32 )
21	X-RAY DIFFRACTION	21	chain 'J' and (resid 43 through 51 )
22	X-RAY DIFFRACTION	22	chain 'K' and (resid 7 through 17 )
23	X-RAY DIFFRACTION	23	chain 'K' and (resid 18 through 32 )
24	X-RAY DIFFRACTION	24	chain 'L' and (resid 43 through 51 )

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