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

ID or keywords:

Entry

Database: PDB / ID: 6ymk

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

5'-DEOXY-5'-METHYLTHIOADENOSINE /

RNA / RNA (> 10)

Function and homology information

Biological species

Roseobacter sp. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.03 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 1.2	Jan 24, 2024	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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Download

PDBx/mmCIF format	6ymk.cif.gz	365.4 KB	Display	PDBx/mmCIF format
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Validation report

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

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Related structure data

Related structure data	6yl5SC 6ylbC 6ymiC 6ymjC 6ymlC 6ymmC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ymi-1 6ymm-1 6ymj-3 6ymj-1 6ymj-5 2lch-d 6ymi-3 6yml-1 6ymi-5 1f1t-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) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #253 - Jan 2021 Expressome similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (2) #15 - Mar 2001 Transfer RNA similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #10 - Oct 2000 Ribosome 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) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #230 - Feb 2019 Initiation Factor eIF4E similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #161 - May 2013 Ricin similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #227 - Nov 2018 Telomerase 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)
#229 - Jan 2019
Fluorescent RNA Aptamers
similarity (1)
#253 - Jan 2021
Expressome
similarity (1)
#181 - Jan 2015
Cascade and CRISPR
similarity (1)
#260 - Aug 2021
Ribonuclease P
similarity (1)
#249 - Sep 2020
SARS-CoV-2 RNA-dependent RNA Polymerase
similarity (1)
#210 - Jun 2017
Adenine Riboswitch in Action
similarity (2)
#15 - Mar 2001
Transfer RNA
similarity (1)
#146 - Feb 2012
Aminoglycoside Antibiotics
similarity (1)
#87 - Mar 2007
Zinc Fingers
similarity (1)
#10 - Oct 2000
Ribosome
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)
#226 - Oct 2018
Aminoglycoside Antibiotics and Resistance
similarity (1)
#105 - Sep 2008
Ribonuclease A
similarity (1)
#230 - Feb 2019
Initiation Factor eIF4E
similarity (1)
#104 - Aug 2008
Selenocysteine Synthase
similarity (1)
#161 - May 2013
Ricin
similarity (1)
#143 - Nov 2011
Toll-like Receptors
similarity (1)
#266 - Feb 2022
Oligosaccharyltransferase
similarity (1)
#106 - Oct 2008
Poly(A) Polymerase
similarity (1)
#81 - Sep 2006
Elongation Factors
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)
#227 - Nov 2018
Telomerase
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
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

70.6 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
11.9 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
11.7 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
11.9 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
11.7 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
11.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	87.100, 147.847, 75.009
Angle α, β, γ (deg.)	90.000, 91.842, 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 , 4 types, 109 molecules

#3: Chemical	ChemComp-MTA / 5'-DEOXY-5'-METHYLTHIOADENOSINE / 5′-Methylthioadenosine Mass: 297.334 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₁₁H₁₅N₅O₃S / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 96 / 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 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: Dec 1, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9119 Å / Relative weight: 1
Reflection	Resolution: 2.03→75.02 Å / Num. obs: 113025 / % possible obs: 99.65 % / Redundancy: 3.3 % / B_iso Wilson estimate: 56.56 Å² / CC_1/2: 0.99 / R_merge(I) obs: 0.085 / R_pim(I) all: 0.055 / Net I/σ(I): 7.4
Reflection shell	Resolution: 2.03→2.07 Å / Redundancy: 3.2 % / R_merge(I) obs: 1.08 / Mean I/σ(I) obs: 0.5 / Num. unique obs: 3030 / CC_1/2: 0.39 / R_pim(I) all: 0.713 / % possible all: 99.4

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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: 2.03→37.48 Å / SU ML: 0.3577 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 33.4411

	R_factor	Num. reflection	% reflection
R_free	0.2638	5574	4.93 %
R_work	0.2254	-	-
obs	0.2273	113025	93.5 %

Solvent computation

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

Displacement parameters

B_iso mean: 81.9 Å²

Refinement step

Cycle: LAST / Resolution: 2.03→37.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	0	4452	192	96	4740

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	5174
X-RAY DIFFRACTION	f_angle_d	0.8607	8028
X-RAY DIFFRACTION	f_chiral_restr	0.0343	1068
X-RAY DIFFRACTION	f_plane_restr	0.0071	219
X-RAY DIFFRACTION	f_dihedral_angle_d	13.4699	2481

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 (%)
2.03-2.05	0.3768	126	0.3666	2679	X-RAY DIFFRACTION	69.29
2.05-2.08	0.4288	118	0.3791	2750	X-RAY DIFFRACTION	71.25
2.08-2.1	0.3945	137	0.3639	3220	X-RAY DIFFRACTION	84.56
2.1-2.13	0.3936	144	0.3425	3629	X-RAY DIFFRACTION	92.05
2.13-2.16	0.3209	182	0.3456	3577	X-RAY DIFFRACTION	94.49
2.16-2.19	0.345	198	0.3358	3630	X-RAY DIFFRACTION	95.49
2.19-2.22	0.3539	210	0.3408	3721	X-RAY DIFFRACTION	95.71
2.22-2.25	0.3569	179	0.3326	3667	X-RAY DIFFRACTION	96.27
2.25-2.29	0.3351	212	0.3214	3640	X-RAY DIFFRACTION	95.96
2.29-2.32	0.3545	203	0.3332	3684	X-RAY DIFFRACTION	96.02
2.32-2.36	0.3665	219	0.3282	3579	X-RAY DIFFRACTION	94.71
2.36-2.41	0.3638	189	0.3225	3598	X-RAY DIFFRACTION	93.71
2.41-2.45	0.3861	214	0.3241	3658	X-RAY DIFFRACTION	95.77
2.45-2.5	0.3424	144	0.3121	3681	X-RAY DIFFRACTION	95.15
2.5-2.56	0.3308	160	0.3132	3477	X-RAY DIFFRACTION	90.99
2.56-2.62	0.3723	173	0.3118	3645	X-RAY DIFFRACTION	94.32
2.62-2.68	0.3595	236	0.319	3677	X-RAY DIFFRACTION	95.95
2.68-2.75	0.394	217	0.3213	3653	X-RAY DIFFRACTION	96.7
2.75-2.84	0.3552	192	0.3359	3691	X-RAY DIFFRACTION	96.83
2.84-2.93	0.3603	216	0.3005	3682	X-RAY DIFFRACTION	97.45
2.93-3.03	0.3394	196	0.2714	3696	X-RAY DIFFRACTION	95.67
3.03-3.15	0.2638	147	0.2525	3675	X-RAY DIFFRACTION	95.81
3.15-3.3	0.3185	167	0.2258	3774	X-RAY DIFFRACTION	96.93
3.3-3.47	0.2469	247	0.216	3498	X-RAY DIFFRACTION	93.3
3.47-3.69	0.2295	228	0.1955	3744	X-RAY DIFFRACTION	98.37
3.69-3.97	0.2116	220	0.1777	3731	X-RAY DIFFRACTION	97.97
3.97-4.37	0.2061	141	0.1758	3749	X-RAY DIFFRACTION	96.5
4.37-5	0.2717	158	0.1777	3713	X-RAY DIFFRACTION	95.82
5-6.3	0.1924	196	0.1753	3687	X-RAY DIFFRACTION	96.54
6.3-37.48	0.1794	205	0.1579	3646	X-RAY DIFFRACTION	95.49

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	2.55308321783	1.84629452905	0.0577201108993	2.10160787561	-0.191935529253	1.22845336767	0.255398991204	-0.277916162746	0.587895840294	-0.275332456784	-0.184838263609	0.257724431789	0.100439313308	-0.129251288127	-0.00948588210125	0.495103548053	-0.0190624321396	0.023343169976	0.465138681967	0.0388855617089	0.368016773232	34.1939276483	12.610315818	25.2294160056
2	3.41435436896	3.41902018523	0.249670297915	4.71275154456	0.0998433535925	1.96509162655	0.0505998652994	-0.157421288516	0.310206965318	-0.446399457836	-0.135488469956	0.56944948484	0.0284848591389	-0.169139484903	0.0426871891153	0.511542729743	0.0277754942956	-0.0233274329311	0.58988693879	0.0399020627938	0.529710357605	25.6423273491	11.8259209809	21.0803233109
3	1.45653048726	-1.14217343118	1.05724509963	1.85642653717	-0.497201193959	3.14279084697	0.125366688111	-0.095638906711	0.296025035117	0.105149326093	-0.0890510921156	0.0822039244784	-0.312607673743	0.37214687995	-0.0342971003232	0.554443958273	-0.0395017388111	0.0999517024983	0.515841049051	0.0428835377144	0.533590678694	45.4039182766	23.0012538528	27.6453074123
4	4.77846803399	1.01724828871	3.67625257936	2.21026312841	-0.383064551751	3.35292423702	-0.462043606335	0.422976058151	0.5634164014	0.282365409367	-0.101933536808	-0.822938616409	0.0615653332396	0.0845879318741	0.68821217777	0.471051224178	-0.114605937052	0.00939670272887	0.942275229723	-0.0323440246329	0.692199946369	-4.58878477283	4.01562139399	11.6935870809
5	3.92105380522	3.30034799726	1.62497898295	7.36996435542	0.194038514602	1.04667580322	-0.497896362169	0.233920369892	0.0514104853087	-0.267622304446	0.163198860567	-0.785809661157	-0.38485792987	0.416812696177	0.357229197101	0.493019914986	-0.193701424972	0.0639372112447	0.76573982554	-0.0289684246621	0.548480805607	-5.69378689545	3.91628906905	11.1036012719
6	8.76146433812	2.62738554395	4.65136883855	7.65379060413	0.0296834014668	9.08157314587	-0.106582425783	0.365530786376	0.351896419691	-0.623909594064	0.197649031092	-0.588274092654	0.390663410547	0.375425376822	-0.426098397572	0.533909203482	-0.000342595787934	0.0448671913678	0.588796936787	-0.0772299143915	0.376262893684	-14.314616092	-10.7265590147	11.2258856338
7	3.84164581959	-2.20602192512	0.261211082442	1.70350112859	-0.20140722546	1.48562964077	-0.223467317725	0.404688596294	-0.460455312313	0.147100538865	0.138074765972	0.353635563684	0.0195998329275	0.0307395495215	0.0784865356836	0.465084753169	0.00426564748859	0.0718873613954	0.519166786221	-0.0782034659813	0.474947757567	-5.06907428354	56.7719435305	23.0558246053
8	6.96161033561	1.38059957203	-0.641852261677	6.16356621898	-5.38152985836	6.40372907903	0.0994667170952	-0.442111918367	0.509895396688	0.321956288849	-0.190715737548	1.09389791782	-0.750283896706	-0.87749546349	-0.108119977404	0.482689481529	0.006269231043	0.0285337341107	0.30762377649	0.0203695689624	0.136321276049	-11.8046321775	70.0964258895	29.8115385225
9	5.48243130576	-0.177165014877	0.0282388608809	1.70157606115	1.02170482288	1.96620051262	-0.169406456524	0.386715341228	-0.412391129014	0.0626537119659	0.195305959547	0.0331767606997	0.152924742056	0.240475875031	-0.0748249095732	0.553513657586	0.0489271671406	-0.0241201032851	0.427061587979	-0.0709603672287	0.44745807532	-2.00271912516	53.6910634062	21.3151087956
10	1.92291361285	0.598989229494	-0.278978854061	1.83549239322	2.02839585265	4.07773835564	-0.0157976817363	-0.353601533907	-0.0184590716077	0.262431888131	-0.011436016646	0.200336338721	-0.147381333692	-0.550619263117	0.080579017509	0.525769959378	0.0653240863617	-0.0285064910385	0.535225407045	0.0576671477673	0.482720952249	-21.7816351022	65.4314603427	27.0208564571
11	1.58548503047	-1.21815735006	0.148366049647	2.87840447554	1.76658491001	2.39523793999	-0.496004979221	0.608016330238	0.547449012319	0.0733171138488	-0.343582145671	0.464678849234	0.329013362826	-0.294217516336	0.839491936184	0.741600072348	0.246414427449	0.0213618005648	0.639836308196	0.116192573272	0.905153532106	20.6068227761	32.3017864566	10.0086074851
12	9.44945264892	0.125435416157	1.54269944932	4.94473423692	-3.8016699262	3.19164153831	-0.151276207561	1.32461158288	0.644396512658	-0.253232180673	0.494391306442	0.234637614696	0.277801958054	-1.01403880716	-0.268645746437	0.567236011046	0.04766749303	-0.000539717256525	0.496928475174	0.156988923563	0.521952684977	32.7265158732	23.6549379737	6.15914832309
13	3.21274255152	0.439093618551	1.23728204028	0.533280867793	-0.472238778339	1.2646948931	-0.102722622698	0.0590065323864	1.08525472046	0.119654074324	-0.284461617517	0.46152475211	0.108222185186	-0.306695029859	0.347974917615	0.588659344558	0.196950161155	-0.0138515309869	0.631904132566	-0.107082621157	1.17215751804	15.7127996067	35.4409238529	10.7342654855
14	7.50326798131	-1.59856195978	0.102237426581	4.83680441967	2.96159291556	7.52340364086	-0.445870336999	0.424776668641	0.626377908519	0.566982272136	0.580562920422	0.569082850159	-0.104582259753	0.784741708071	-0.324201105635	0.443737049463	-0.0751618697361	0.00735560509296	0.454396384649	0.166863390807	0.527274870601	38.1912157738	31.3882443003	9.731685567
15	1.56089742653	0.811991352906	0.0671623331226	2.41894752623	-0.440060776635	2.0924129056	0.125352094347	0.169766525626	0.126668674429	-0.129088368889	-0.139659948427	-0.289349749875	-0.054552982749	0.0393604450468	0.023289738619	0.430477131843	-0.0141341152452	0.0627858791218	0.479078876484	-0.0226278980685	0.387563433184	-29.6921099898	1.66522579575	25.7833961326
16	2.79866786329	-2.24053102063	-0.960542045474	5.63092541281	-1.33244534946	2.54367094461	0.520176660944	0.482274085952	0.343197882215	-0.415583942737	-0.674797209538	-0.18184251657	-0.165082493186	0.354833018458	0.132816913628	0.579330890037	-0.118494082304	0.0980997523382	0.528420584096	0.016261721166	0.4720818531	-25.9373685519	9.59168262423	21.9630582203
17	3.06828636061	2.39974602085	-1.29848339685	1.99119314847	-1.83627871776	2.6633049008	-0.10654022173	-0.305517332596	-0.0332370302637	0.0807019866162	0.00583759416607	0.0887472587625	0.296299198962	0.164333776789	0.127737317838	0.490203728152	0.00374644317222	0.0392397182571	0.468662054303	-0.0711800565434	0.412055893559	-26.4013191151	-13.3349960948	28.2204879231
18	1.14710006912	0.912804113368	-1.58915584576	5.35890246496	-1.56677322864	2.43584856767	-0.0889899356532	0.0202753991324	-0.887902039772	-0.0609662635135	-0.615026869852	0.442693285734	0.377845410394	0.209766011342	0.507029869617	0.752696840457	-0.0815010262094	0.0638587782602	0.442542012076	-0.0379232830032	0.923342374542	-17.3074134319	38.8925169722	10.1689018039
19	2.00748516918	-2.53415911355	0.605115089228	8.07547217708	-1.27688519508	1.97691264821	0.292750199981	-0.231912851634	-0.948081464815	-0.427089334556	-0.517621648419	0.838794678472	0.435522491944	0.0948004680522	0.344035485106	0.644679902901	-0.0427753320017	-0.0440259741741	0.375174425182	0.0174597548901	0.733910751552	-16.8798069911	39.6223827628	9.48877365452
20	2.71022821464	-1.84766690323	-1.08495924733	2.29006828545	-1.33383351277	7.87122916	0.401860506487	0.227387535956	-0.757956927427	-0.0552809295476	-0.607388535674	0.527032706975	-0.441728893742	-0.588334733689	0.192380973025	0.459570483706	0.0103649942971	-0.19438135527	0.492015427973	-0.0938566336898	0.558365735096	-25.0180431729	54.5552882893	9.21945067273

Refinement TLS group

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

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