PDB-8uiw: yjdF riboswitch from R. gauvreauii in complex with chelerythrine ...

ID or keywords:

Entry

Database: PDB / ID: 8uiw

Title

yjdF riboswitch from R. gauvreauii in complex with chelerythrine bound to Fab BL3-6 S97N

Components

(Fab BL3-6 S97N ...) x 2
yjdF RNA (R. gauvreauii)

Keywords

RNA / riboswitch / azaaromatic / translation / antibody

Function / homology

Chem-CTI / : / OSMIUM ION / RNA / RNA (> 10) / RNA (> 100)

Function and homology information

Biological species

Mus musculus (house mouse)

Ruminococcus gauvreauii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.77 Å

Authors

Krochmal, D. / Lewicka, A. / Piccirilli, J.A.

Funding support

United States, 1items

Citation

Journal: Cell Discov / Year: 2024
Title: Structural basis for promiscuity in ligand recognition by yjdF riboswitch.
Authors: Krochmal, D. / Roman, C. / Lewicka, A. / Shao, Y. / Piccirilli, J.A.

History

Deposition	Oct 10, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 10, 2024	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2024	Group: Database references / Category: citation Item: _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	8uiw.cif.gz	712.9 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	8uiw_validation.pdf.gz	1 MB	Display	wwPDB validaton report
Full document	8uiw_full_validation.pdf.gz	1 MB	Display
Data in XML	8uiw_validation.xml.gz	38.9 KB	Display
Data in CIF	8uiw_validation.cif.gz	56 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ui/8uiw ftp://data.pdbj.org/pub/pdb/validation_reports/ui/8uiw	HTTPS FTP

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Related structure data

Related structure data	8utaC C: citing same article (ref.)
Similar structure data	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 (2) #130 - Oct 2010 Riboswitches similarity (3) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #157 - Jan 2013 Transfer-Messenger RNA similarity (2) #260 - Aug 2021 Ribonuclease P similarity (2) #253 - Jan 2021 Expressome similarity (2) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (2) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #15 - Mar 2001 Transfer RNA similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (2) #10 - Oct 2000 Ribosome similarity (2) #87 - Mar 2007 Zinc Fingers similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (2) #245 - May 2020 Spliceosomes similarity (2) #65 - May 2005 Self-splicing RNA similarity (2) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (2) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #21 - Sep 2001 Antibodies similarity (1) #98 - Feb 2008 Small Interfering RNA similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #227 - Nov 2018 Telomerase similarity (2) #266 - Feb 2022 Oligosaccharyltransferase similarity (2) #161 - May 2013 Ricin similarity (2) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #230 - Feb 2019 Initiation Factor eIF4E similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #104 - Aug 2008 Selenocysteine Synthase 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
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Riboswitches
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#16 - Apr 2001
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#157 - Jan 2013
Transfer-Messenger RNA
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Expressome
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#226 - Oct 2018
Aminoglycoside Antibiotics and Resistance
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#245 - May 2020
Spliceosomes
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#65 - May 2005
Self-splicing RNA
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#262 - Oct 2021
Fifty Years of Open Access to PDB Structures
similarity (2)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#21 - Sep 2001
Antibodies
similarity (1)
#98 - Feb 2008
Small Interfering RNA
similarity (1)
#105 - Sep 2008
Ribonuclease A
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#227 - Nov 2018
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Oligosaccharyltransferase
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Poly(A) Polymerase
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Toll-like Receptors
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#230 - Feb 2019
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#89 - May 2007
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Twenty Years of Molecules
similarity (1)

Deposited unit

N: yjdF RNA (R. gauvreauii)

R: yjdF RNA (R. gauvreauii)

A: Fab BL3-6 S97N heavy chain

H: Fab BL3-6 S97N heavy chain

B: Fab BL3-6 S97N light chain

L: Fab BL3-6 S97N light chain

hetero molecules

181 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

N: yjdF RNA (R. gauvreauii)

H: Fab BL3-6 S97N heavy chain

L: Fab BL3-6 S97N light chain

hetero molecules

defined by author
Evidence: native gel electrophoresis
90.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

R: yjdF RNA (R. gauvreauii)

A: Fab BL3-6 S97N heavy chain

B: Fab BL3-6 S97N light chain

hetero molecules

defined by author
90.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	65.792, 77.438, 95.848
Angle α, β, γ (deg.)	87.190, 88.430, 88.050
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	chain "A"
d_2	ens_1	chain "H"
d_1	ens_2	chain "B"
d_2	ens_2	chain "L"
d_1	ens_3	chain "N"
d_2	ens_3	(chain "R" and (resid 1 through 75 or resid 82 through 128))

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	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	1	ens_1	GLU	GLU	CYS	CYS	A	C	4 - 228	4 - 228
d_2	1	ens_1	GLU	GLU	CYS	CYS	H	D	4 - 228	4 - 228
d_1	1	ens_2	SER	SER	CYS	CYS	B	E	1 - 215	1 - 215
d_2	1	ens_2	SER	SER	CYS	CYS	L	F	1 - 215	1 - 215
d_1	1	ens_3	GTP	GTP	GTP	GTP	N	A	1	1
d_1	2	ens_3	G	G	C	C	N	A	2 - 4	2 - 4
d_2	1	ens_3	GTP	GTP	GTP	GTP	R	B	1	1
d_2	2	ens_3	G	G	C	C	R	B	2 - 4	2 - 4

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.877447933612, 0.455935098991, -0.149024525864), (-0.463951728644, 0.885579142792, -0.0223243217275), (0.121794570033, 0.088728616354, 0.988581466218)	29.9529342821, 19.090083379, -41.4230407058
2	given	(0.91104738626, 0.36187255309, -0.197587740788), (-0.381207699839, 0.921888677415, -0.0692961473455), (0.157077527269, 0.138454042099, 0.97783287358)	32.8235117976, 23.8437372626, -41.0125474313
3	given	(0.98892950409, 0.0547832066202, -0.137902995665), (-0.0302219029477, 0.984234247802, 0.174268706415), (0.145275849759, -0.168171774462, 0.974993939341)	-36.0431266352, -28.4589768145, 55.8797099939

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RNA chain , 1 types, 2 molecules NR

#1: RNA chain	yjdF RNA (R. gauvreauii) Mass: 41274.383 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Ruminococcus gauvreauii (bacteria)

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Antibody , 2 types, 4 molecules AHBL

#2: Antibody	Fab BL3-6 S97N heavy chain Mass: 24766.615 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli (E. coli)
#3: Antibody	Fab BL3-6 S97N light chain Mass: 23421.916 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli (E. coli)

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Non-polymers , 5 types, 19 molecules

#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-CTI / 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium / chelerythrine Mass: 348.372 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₁H₁₈NO₄ / Feature type: SUBJECT OF INVESTIGATION / Comment: inhibitor, alkaloid*YM
#6: Chemical	ChemComp-OS / OSMIUM ION Mass: 190.230 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Os
#7: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: K
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 7 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.7 Å³/Da / Density % sol: 54.5 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate, 25% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1.0003 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Jun 8, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.0003 Å / Relative weight: 1
Reflection	Resolution: 2.77→95.7 Å / Num. obs: 87020 / % possible obs: 93.6 % / Redundancy: 5.6 % / B_iso Wilson estimate: 99.15 Å² / CC_1/2: 0.993 / R_merge(I) obs: 0.052 / R_pim(I) all: 0.025 / R_rim(I) all: 0.057 / Net I/σ(I): 18.6
Reflection shell	Resolution: 2.77→2.86 Å / Redundancy: 5.3 % / R_merge(I) obs: 1.748 / Num. unique obs: 8106 / CC_1/2: 0.524 / R_pim(I) all: 0.823 / R_rim(I) all: 1.935 / % possible all: 90.3

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
MOSFLM		data reduction
SCALEPACK		data scaling
PHASER		phasing
AutoSol		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.77→95.7 Å / SU ML: 0.5952 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 31.9319
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.231	3893	4.47 %
R_work	0.2111	83127	-
obs	0.212	87020	90.25 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 131.07 Å²

Refinement step

Cycle: LAST / Resolution: 2.77→95.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6646	5336	62	7	12051

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0082	12821
X-RAY DIFFRACTION	f_angle_d	1.3569	18610
X-RAY DIFFRACTION	f_chiral_restr	0.1111	2284
X-RAY DIFFRACTION	f_plane_restr	0.0098	1434
X-RAY DIFFRACTION	f_dihedral_angle_d	13.4618	3969

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	O	B	X-RAY DIFFRACTION	Torsion NCS	2.84282705447
ens_2	d_2	M	R	X-RAY DIFFRACTION	Torsion NCS	2.15336962699
ens_3	d_2	I	R	X-RAY DIFFRACTION	Torsion NCS	4.45926785398

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 (%)
2.77-2.8	0.6867	115	0.6318	2614	X-RAY DIFFRACTION	78.02
2.8-2.84	0.6024	136	0.6058	2716	X-RAY DIFFRACTION	84.83
2.84-2.87	0.5181	130	0.5012	2889	X-RAY DIFFRACTION	84.66
2.87-2.91	0.4892	128	0.4686	2809	X-RAY DIFFRACTION	88.3
2.91-2.95	0.4331	159	0.4086	3083	X-RAY DIFFRACTION	93.16
2.95-3	0.3606	136	0.3665	3072	X-RAY DIFFRACTION	91.92
3-3.04	0.3526	142	0.3255	2985	X-RAY DIFFRACTION	92.57
3.05-3.1	0.3335	147	0.2834	3083	X-RAY DIFFRACTION	92.34
3.1-3.15	0.3449	134	0.2774	3039	X-RAY DIFFRACTION	92.62
3.15-3.21	0.2977	122	0.2641	2989	X-RAY DIFFRACTION	91.23
3.21-3.27	0.2875	169	0.2756	3006	X-RAY DIFFRACTION	91.55
3.27-3.33	0.3184	136	0.2778	3060	X-RAY DIFFRACTION	91.84
3.33-3.41	0.3072	143	0.2962	2911	X-RAY DIFFRACTION	90.62
3.41-3.49	0.3695	136	0.2508	2906	X-RAY DIFFRACTION	87.92
3.49-3.57	0.2777	142	0.2496	2767	X-RAY DIFFRACTION	83.54
3.57-3.67	0.2372	128	0.228	3110	X-RAY DIFFRACTION	93.75
3.67-3.78	0.2694	141	0.2293	3035	X-RAY DIFFRACTION	94.58
3.78-3.9	0.2837	153	0.2205	3097	X-RAY DIFFRACTION	93.71
3.9-4.04	0.2252	122	0.2224	3085	X-RAY DIFFRACTION	92.74
4.04-4.2	0.275	142	0.2136	3005	X-RAY DIFFRACTION	92.34
4.2-4.39	0.1791	150	0.2026	2994	X-RAY DIFFRACTION	90.71
4.39-4.62	0.2341	133	0.1686	2862	X-RAY DIFFRACTION	87.52
4.62-4.91	0.1941	134	0.1752	2984	X-RAY DIFFRACTION	90.64
4.91-5.29	0.2055	147	0.1712	3079	X-RAY DIFFRACTION	93.89
5.29-5.82	0.1903	160	0.1905	3048	X-RAY DIFFRACTION	93.09
5.83-6.67	0.2056	138	0.2043	3002	X-RAY DIFFRACTION	90.54
6.67-8.4	0.2062	130	0.1867	2953	X-RAY DIFFRACTION	89.52
8.4-95.7	0.1514	140	0.1508	2944	X-RAY DIFFRACTION	89.5

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	3.70677639727	0.732436622304	5.41893413394	-0.00487768300106	1.28767509893	4.5931485183	0.0261059267718	0.441208185097	-0.290940850313	0.0552102873009	0.258233545316	-0.128684160648	0.0840843116933	0.906519685518	-0.081345570958	1.14027459937	-0.4136270095	0.0636797525153	1.75587590379	0.0303583425366	1.04946790443	-23.8946745072	29.1295104227	-73.4991027759
2	4.70405215154	6.32755238143	8.34233218365	1.93777219735	6.68228848494	5.93385117774	-0.777094132306	0.381921535626	-0.0824451581668	-0.286410326133	0.635008900208	0.0778392221418	-0.776423997126	0.520775190316	0.132628496497	1.30573092906	-0.151951859119	-0.21882238828	1.80752453603	0.0510546461353	1.16866864577	-21.3908273711	30.5441019689	-56.2366464704
3	2.0131635859	0.709222560414	-1.46943114064	4.57923171663	0.153981330365	5.78562411228	0.000654741699317	-0.306008221361	-0.167061249641	1.16206732207	0.292383547065	0.0994895819087	-0.69633535689	-0.518459537305	-0.300920454661	1.07587793296	-0.0218418142909	-0.0250601322076	1.1530001957	0.0343060636123	0.818597782815	-38.2747366871	26.8740998824	-57.9906061633
4	1.53162394716	0.0232263944592	0.984281647399	1.52133235301	0.922869304506	6.03904274145	-0.066929798341	0.0808766731129	-0.0208162269095	-1.09836695458	0.325484001851	0.101570231691	-2.18177832896	-0.0932644772763	-0.167980246891	1.49493312953	0.0929985907931	-0.0246426057898	1.14030373324	0.0790203582848	0.821846880663	-43.1581779911	34.6164207125	-90.2999239835
5	1.74466238339	0.0785013164535	1.2031171361	4.45692421103	0.199365255266	7.03665374458	0.56925782878	0.109472468071	-0.432737617802	-0.311884638386	-0.473463847954	-1.13532581121	1.67951959079	0.0072252178756	-0.00443288301368	1.43611097177	-0.0716358110735	0.230767491477	1.53263064137	0.0153941510168	1.50339392874	-54.7953245289	-18.3665468863	-39.1713224921
6	5.29386437142	0.765981264472	0.366056433968	4.68578804862	1.67827480206	5.57827827633	0.580493834175	1.52299466321	-1.2150487366	-1.46666744045	0.386056693042	0.206891107209	0.229834423017	-0.617913393884	-0.971275207987	1.23003279228	0.140799836587	-0.200107156557	1.85011840881	-0.205742972936	0.996168600162	-40.744614556	0.2138029982	4.07128632738
7	5.140106056	0.362807414272	1.87190027411	8.91981038326	-1.56626731247	4.51243531956	-0.422391622671	-0.590778190829	0.189076057848	0.768280876706	0.48746152314	-0.164078635569	-0.760799505376	0.433300333419	-0.0261928198806	1.25263036282	-0.210727872878	-0.065630060578	1.1326427153	0.134737335477	1.0360571074	-61.0357615469	-14.7648206941	-17.4843801219
8	1.51420476842	-0.396187464709	0.656261194919	2.32162808122	-0.678126905199	2.41835749646	-0.376851627342	-0.206448199099	-0.13523264829	-0.0791884450347	0.20235892967	0.211880661776	-0.064682407557	-0.215306728204	0.192539463127	1.45351290499	-0.0495102601231	0.074986421577	1.36955974766	0.0524875840644	1.18155381289	-63.4443425115	-8.63942369823	-21.8339490633
9	8.52505362965	4.77647686057	-4.36818032014	6.60470786087	-4.03742295022	6.57086102578	0.518738169556	-0.25852960075	0.339916532662	0.484684503068	-0.00112631245894	0.34787130004	-0.674971365386	0.208969188105	-0.420191950261	1.05762740971	-0.0628610866742	-0.228877020268	1.11916196332	-0.0163272506371	1.21050770761	-39.3097862064	8.198349009	40.1505179632
10	3.72586268654	-2.21317928715	-0.650262980499	3.93505410485	-0.016409825894	6.11901118289	0.13282246211	0.361063640387	-0.45769147974	-0.0898070435585	0.160385122349	0.645409317613	0.845013607045	-0.313182581146	-0.28998216664	0.727364613425	-0.105001842355	-0.17091940121	0.857127782176	-0.00682072996757	0.938231039856	-41.2908389421	3.61138108037	31.7206222809
11	3.92377657911	-0.158367531834	3.63360315879	3.6504312029	0.494766963233	2.92414635045	0.52978699639	0.364415936278	-0.0350031241262	0.495682107804	0.346886789637	-0.0920263098334	0.50655656921	0.344596643557	-0.879305031726	0.845215782507	0.0370814661204	-0.239024809737	0.818268809248	0.0669776788548	0.903112566882	-32.7814449175	3.4584370727	39.9209983111
12	8.15045015224	3.78188165726	-7.63552770857	8.86818612921	-2.8739096294	7.93399953706	-1.99054416296	-0.49747031035	0.211682157664	1.65359252781	1.23844153067	-1.13735690964	0.716914134671	1.35957003408	0.683672239337	1.57734316665	0.275506540923	-0.349806818628	1.040639558	-0.193753990659	1.25747358801	-17.9948051015	-0.664858064182	67.7590077152
13	7.81108401381	5.84800562062	5.45265274001	5.61586294524	4.7005298337	4.07609460588	1.83885493527	1.30879670158	1.8641471912	2.76058262124	-0.252341791387	-1.15323044413	1.27272240692	0.684701354839	-1.4610595931	0.9947565943	-0.0880364659884	-0.112723652255	0.941397390442	0.121437426399	1.27377251369	-26.2765979145	7.0183361108	56.4023145089
14	7.66462550878	-2.00712809428	1.22438365494	4.0921652066	0.378780334963	9.74766939713	-0.293660604114	-1.58369097894	1.49839040608	0.785710147904	0.560853224284	-0.761349428895	-0.603339689709	0.123764396282	-0.21785796136	0.841847876789	0.0442327360541	-0.270331287514	0.723503199127	-0.198172587127	1.25846168583	-21.7685445433	5.00949540768	62.8032747705
15	3.32337944868	1.07561072066	-3.40178158128	4.12065771374	-1.06576999902	3.30751295707	0.0945921154617	0.223964068095	0.56369325773	-0.164542774527	0.369540743678	0.113702081	-1.09617461776	-0.511908996736	-0.478121224276	0.75348974573	-0.0585086631987	-0.153022290173	0.9094768538	0.197178868447	0.931218955802	-5.09462507314	45.7252328514	-13.8275015365
16	1.11270049879	0.0141452684099	-0.28773739604	0.622883149276	-0.95022110728	9.07863956694	-0.0748995778274	0.0972813196328	0.0349491777231	-0.118848320553	0.205160816464	0.311284417197	0.215064001902	-1.0452717681	-0.133523046114	0.625282460931	-0.133812066203	-0.0452763091772	0.969178963773	0.177459205549	0.935163431044	-8.48759977969	38.4504610446	-12.1316782166
17	8.01397278615	-3.48292836837	-0.00698076225988	6.49144703949	-3.7675723215	3.34348101463	0.40403474555	-0.59877773647	-1.83617088553	0.0245838883236	0.611419452266	0.77618458036	0.548342614129	0.473412467039	-1.11553893591	0.891254758613	0.10713484577	-0.0752801758705	1.23138851605	-0.0267343659956	1.18784052571	3.68364074338	24.2997300494	24.1441713998
18	9.634167103	-4.14734545154	1.71201820395	5.36780999792	-2.81479703871	6.10228888961	0.129424644313	-0.665013135833	0.547627633183	0.229614053771	0.101824684734	-0.671545317503	-0.249496955715	0.495970053642	-0.224736021624	0.57426930369	-0.163887233936	0.130875366013	0.988024431338	-0.00846681867689	0.905947366315	3.83103895959	32.9032101943	19.1486326991
19	2.80453841678	-0.391938771768	-0.449176418615	4.57422683208	0.475654526321	3.64640128183	-0.520845562877	-0.447271073808	-0.576883736625	0.185919657979	0.560192646647	0.00264693231167	1.65194418563	0.445631205111	-0.0984379622451	1.82513776545	0.396573687075	-0.167450121885	1.00258816479	-0.223354258723	1.35706367543	-23.3516629462	-16.0855970322	31.7202366555
20	1.79855682821	-0.640982530038	-1.7040188971	7.35689067677	-1.79359170329	3.21319072422	0.379050475728	0.820966497092	0.12609091208	-0.689853428284	-0.291896803355	-0.302979720051	1.36589296199	1.69079154837	-0.144758946006	1.20109745036	0.669092908043	-0.133931489481	1.24942023065	-0.299485409398	0.844890843382	-24.0325361812	-7.62990641047	27.1700314289
21	9.11032238994	-1.86461505863	-0.0613238802948	7.26283954224	-5.87660308524	4.9633876306	0.957566885738	2.53007321831	0.187165785	-0.505123545107	0.779099597648	-0.822237184542	0.548033135869	-1.28327721075	-0.920741403162	1.15406792349	1.15345802497	-0.634667854159	1.33116784088	-0.259978595673	1.06425211982	-12.2188490201	-12.8080413927	46.7463667727
22	5.62971046557	-1.90738534163	-5.61368552583	4.59912529173	-2.12785975127	9.72311565222	0.772142628127	-1.36221892539	0.600952828959	2.48123439887	1.64318328466	-0.712637665903	0.420382382247	-0.564328779844	-0.377786137965	2.22359885348	0.508313177878	-0.653091672016	1.48223400219	-0.557130781664	1.23135521154	-23.9577976526	-2.48079662727	72.7722612498
23	3.87443389382	-1.83229814643	2.25617098608	6.24277498761	2.80903409019	7.97388136291	-0.233916105165	0.140677100785	-1.35881313987	0.0557864244028	1.63995064167	2.23268839634	2.37722641052	-1.09784455134	-0.598018308465	1.68521843468	0.139968703826	-0.635763567651	0.567626075749	-0.0594434853097	1.34146623386	-20.0738399623	-12.7998805101	62.4284146016
24	6.61506186906	-2.16810628517	6.28431442925	2.00267086968	-0.823594291185	6.17079757401	0.925090861251	-2.68481344324	-3.11741162853	2.67412822672	0.043736380053	2.21615530556	1.5778737498	-1.11180329335	-2.23121042293	1.33888260928	0.363607379024	-0.538735482948	1.00780209781	0.568567561935	2.28759821036	-27.8648297133	-15.812243003	67.2522388461
25	5.92271121549	-3.34794606763	-3.10040246451	2.14298529614	1.7849094629	2.49423885366	0.0784708167132	1.22257268824	0.457926755775	0.376252735181	-0.52218510321	-1.79419277647	-0.179945734657	4.21440890746	0.402393559966	1.39538731552	0.303666955722	-0.227735187196	1.63067252662	-0.0869517347375	1.28083861975	-13.8583733362	-5.62494037175	49.6064584378
26	6.31058904732	0.722133660488	6.30423386628	2.41864636018	3.17838599499	9.04455688086	0.355700108554	-2.56244388053	-2.51283549451	1.08391677189	0.278289993546	1.39105817956	1.47116849127	-2.99034622483	-0.108408300557	1.76316004009	0.228620198843	-0.366871106303	1.29544857241	0.553526851286	1.31972952259	-29.6629539573	-9.28303412234	73.1560422735
27	3.17277394067	2.04098807425	-2.81984929916	2.84309001273	1.91083967842	9.34066126113	0.555869986057	-1.37047320323	-0.183472956656	0.361229641801	0.127343821005	-0.404429299308	0.2496545438	-0.798120922725	-0.662724166101	2.23600131419	0.662373521374	-0.378169822221	1.72115230609	0.242079287409	1.28799871257	-17.2728017478	-14.5335541806	72.0239725074
28	7.56580302131	-6.67789681029	3.13780828882	6.31681067844	-2.50194582164	7.58799184737	0.125982065024	-0.349118087486	-1.01304801924	0.295929892722	0.24637547622	0.367865566894	1.54883863586	-0.759145235774	-0.45155069884	1.23643289669	-0.273778049299	-0.144736227484	0.670230904557	0.0866666689623	0.984478721422	-0.106454335239	15.8826464096	-14.4077569504
29	5.45202703893	-2.5294370542	-0.893455618232	6.23220976642	-1.46628632283	7.32304089261	-0.0292093496714	0.39327221395	0.28924206654	0.044282401076	0.149451286572	0.253771242872	0.705973736148	0.143361409978	-0.111595146329	0.6676307014	-0.199629999173	-0.114808228852	0.611577665044	0.0204521077696	0.698749578204	2.47786636012	23.7573524948	-18.9004840182
30	8.01413489741	2.15887749273	-7.70306236116	4.27075433957	-4.45361435436	8.85172128809	-0.0313848296844	-0.876443930702	-0.778658119167	0.822721225757	0.0434461582823	0.296033918285	2.22746226085	0.497010341786	0.0661876229598	1.39135886524	-0.0753437689823	-0.229250078981	0.865355636582	0.0352344645902	0.963402017173	8.66226762027	14.0468820675	1.18730368833
31	7.34210231317	-2.28489951445	-3.57519400825	9.4384232675	2.23969089162	9.87098551977	0.21868853272	-1.12168208769	-0.952646508924	0.158054412847	0.0352132575948	0.741368984211	0.843760360898	-0.179406150544	-0.189948519871	0.605096296428	-0.159418327755	-0.209923581641	1.02331258754	0.184635574876	0.959637807361	-2.75907837384	19.5493746025	19.1121048587
32	4.59876996466	0.562015123548	1.26909890369	5.79763349621	4.93774004137	4.28492948321	0.573501261894	0.189165333261	-1.31538559118	1.11805596306	-0.13342285429	0.7082761239	1.01351766617	-0.742762935118	-0.319876219577	1.07986644683	-0.308677490936	-0.237691411318	1.14621698301	0.32120995023	1.61952084208	-11.0093191171	16.3604329309	16.3693811845
33	7.81235575497	-2.33612143752	-5.18688277741	4.50006855851	3.09752797682	9.72614784914	0.451058830629	-0.128823234284	-0.0756786207502	0.101983148051	-0.0547332106055	0.261981477078	0.491732785317	-0.520265348102	-0.189773497031	1.1893232118	-0.123541145648	-0.225820587166	1.1219865926	0.254026559184	1.07001067524	-2.17004125526	21.5291386645	15.7176495209
34	8.10325993877	0.73376923286	-1.74119783685	2.7350835059	2.11517261877	6.0165852949	0.0524276514465	-0.472932419816	-1.13841668697	1.14575958221	0.936766876921	-1.36615061884	2.36528236286	0.117525402246	0.237275637827	1.4991472337	-0.242834073332	0.0592196616228	1.09961156122	0.557485573048	1.16404041087	-3.50239789176	11.3276844147	23.1758059466

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'N' and (resid 2 through 31 )	N	I	2 - 31
2	2	chain 'N' and (resid 32 through 51 )	N	I	32 - 51
3	3	chain 'N' and (resid 52 through 98 )	N	I	52 - 98
4	4	chain 'N' and (resid 99 through 128 )	N	I	99 - 128
5	5	chain 'R' and (resid 2 through 21 )	R	K	2 - 21
6	6	chain 'R' and (resid 22 through 41 )	R	K	22 - 41
7	7	chain 'R' and (resid 42 through 71 )	R	K	42 - 71
8	8	chain 'R' and (resid 72 through 128 )	R	K	72 - 128
9	9	chain 'A' and (resid 4 through 20 )	A	P	4 - 20	1 - 17
10	10	chain 'A' and (resid 21 through 102 )	A	P	21 - 102	18 - 99
11	11	chain 'A' and (resid 103 through 136 )	A	P	103 - 136	100 - 133
12	12	chain 'A' and (resid 137 through 157 )	A	P	137 - 157	134 - 154
13	13	chain 'A' and (resid 158 through 169 )	A	P	158 - 169	155 - 166
14	14	chain 'A' and (resid 170 through 228 )	A	P	170 - 228	167 - 225
15	15	chain 'H' and (resid 4 through 36 )	H	Q	4 - 36	1 - 33
16	16	chain 'H' and (resid 37 through 136 )	H	Q	37 - 136	34 - 133
17	17	chain 'H' and (resid 137 through 157 )	H	Q	137 - 157	134 - 154
18	18	chain 'H' and (resid 158 through 228 )	H	Q	158 - 228	155 - 225
19	19	chain 'B' and (resid 1 through 26 )	B	R	1 - 26	1 - 26
20	20	chain 'B' and (resid 27 through 102 )	B	R	27 - 102	27 - 102
21	21	chain 'B' and (resid 103 through 114 )	B	R	103 - 114	103 - 114
22	22	chain 'B' and (resid 115 through 129 )	B	R	115 - 129	115 - 129
23	23	chain 'B' and (resid 130 through 151 )	B	R	130 - 151	130 - 151
24	24	chain 'B' and (resid 152 through 164 )	B	R	152 - 164	152 - 164
25	25	chain 'B' and (resid 165 through 175 )	B	R	165 - 175	165 - 175
26	26	chain 'B' and (resid 176 through 189 )	B	R	176 - 189	176 - 189
27	27	chain 'B' and (resid 190 through 215 )	B	R	190 - 215	190 - 215
28	28	chain 'L' and (resid 1 through 26 )	L	S	1 - 26	1 - 26
29	29	chain 'L' and (resid 27 through 102 )	L	S	27 - 102	27 - 102
30	30	chain 'L' and (resid 103 through 114 )	L	S	103 - 114	103 - 114
31	31	chain 'L' and (resid 115 through 151 )	L	S	115 - 151	115 - 151
32	32	chain 'L' and (resid 152 through 164 )	L	S	152 - 164	152 - 164
33	33	chain 'L' and (resid 165 through 189 )	L	S	165 - 189	165 - 189
34	34	chain 'L' and (resid 190 through 215 )	L	S	190 - 215	190 - 215

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