PDB-8dk7: Crystal structure of theophylline aptamer soaked with TAL2

ID or keywords:

Entry

Database: PDB / ID: 8dk7

Title

Crystal structure of theophylline aptamer soaked with TAL2

Components

FAB heavy chain
FAB light chain
RNA (34-MER)

Keywords

RNA/IMMUNE SYSTEM / RNA / aptamer / theophylline / RNA-IMMUNE SYSTEM complex

Function / homology

Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / RNA / RNA (> 10)

Function and homology information

Biological species

Homo sapiens (human)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.46 Å

Authors

Menichelli, E. / Spraggon, G.

Funding support

1items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2022
Title: Discovery of small molecules that target a tertiary-structured RNA.
Authors: Menichelli, E. / Lam, B.J. / Wang, Y. / Wang, V.S. / Shaffer, J. / Tjhung, K.F. / Bursulaya, B. / Nguyen, T.N. / Vo, T. / Alper, P.B. / McAllister, C.S. / Jones, D.H. / Spraggon, G. / ...

History

Deposition	Jul 4, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 30, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 25, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8dk7.cif.gz	486.1 KB	Display	PDBx/mmCIF format
PDB format	pdb8dk7.ent.gz	350.8 KB	Display	PDB format
PDBx/mmJSON format	8dk7.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8dk7_validation.pdf.gz	493.4 KB	Display	wwPDB validaton report
Full document	8dk7_full_validation.pdf.gz	535 KB	Display
Data in XML	8dk7_validation.xml.gz	43.3 KB	Display
Data in CIF	8dk7_validation.cif.gz	55.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dk/8dk7 ftp://data.pdbj.org/pub/pdb/validation_reports/dk/8dk7	HTTPS FTP

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Related structure data

Related structure data	8d28C 8d29C 8d2aC 8d2bC 8d5lC 8d5oC 6b14S S: Starting model for refinement 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 (1) #130 - Oct 2010 Riboswitches similarity (1) #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) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #10 - Oct 2000 Ribosome similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action 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) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies 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 (1)
#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)
#249 - Sep 2020
SARS-CoV-2 RNA-dependent RNA Polymerase
similarity (1)
#10 - Oct 2000
Ribosome
similarity (1)
#210 - Jun 2017
Adenine Riboswitch in Action
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)
#21 - Sep 2001
Antibodies
similarity (1)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: FAB light chain

B: FAB heavy chain

C: RNA (34-MER)

D: FAB heavy chain

E: FAB light chain

F: RNA (34-MER)

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

1

A: FAB light chain

B: FAB heavy chain

C: RNA (34-MER)

defined by author
Evidence: surface plasmon resonance
58.6 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: FAB heavy chain

E: FAB light chain

F: RNA (34-MER)

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

Unit cell

Length a, b, c (Å)	38.392, 90.115, 93.751
Angle α, β, γ (deg.)	83.530, 89.400, 84.570
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 2 through 24 or resid 26...
d_2	ens_1	(chain "E" and (resid 2 through 24 or resid 26...
d_1	ens_2	(chain "B" and resid 4 through 225)
d_2	ens_2	(chain "D" and resid 4 through 225)
d_1	ens_3	(chain "C" and (resid 1 through 27 or resid 29 through 34))
d_2	ens_3	(chain "F" and (resid 1 through 27 or resid 29 through 34))

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	ASP	CYS	A	1 - 23
d_1	2	ens_1	ALA	GLY	A	25 - 41
d_1	3	ens_1	ALA	ASP	A	43 - 82
d_1	4	ens_1	ALA	LEU	A	84 - 125
d_1	5	ens_1	SER	PRO	A	127 - 141
d_1	6	ens_1	GLU	ALA	A	143 - 144
d_1	7	ens_1	VAL	TRP	A	146 - 148
d_1	8	ens_1	GLN	SER	A	153 - 166
d_1	9	ens_1	ASP	SER	A	168 - 180
d_1	10	ens_1	ALA	ARG	A	182 - 209
d_2	1	ens_1	ASP	CYS	E	1 - 23
d_2	2	ens_1	ALA	GLY	E	25 - 41
d_2	3	ens_1	ALA	ASP	E	43 - 82
d_2	4	ens_1	ALA	LEU	E	84 - 125
d_2	5	ens_1	SER	PRO	E	127 - 141
d_2	6	ens_1	GLU	ALA	E	143 - 144
d_2	7	ens_1	VAL	TRP	E	146 - 148
d_2	8	ens_1	GLN	SER	E	155 - 168
d_2	9	ens_1	ASP	SER	E	170 - 182
d_2	10	ens_1	ALA	ARG	E	184 - 211
d_1	1	ens_2	GLU	PRO	B	1 - 222
d_2	1	ens_2	GLU	PRO	D	1 - 222
d_1	1	ens_3	G	C	C
d_2	1	ens_3	G	C	F

NCS ensembles :

ID
ens_1
ens_2
ens_3

#1: Antibody	FAB light chain Mass: 23334.836 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Antibody	FAB heavy chain Mass: 24336.160 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: RNA chain	RNA (34-MER) Mass: 10927.590 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 43 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	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: 2.74 Å³/Da / Density % sol: 55.05 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.8 / Details: PEG 3350, citrate, bis-Tris propane

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.3 / Wavelength: 0.97648 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 15, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97648 Å / Relative weight: 1
Reflection	Resolution: 2.46→89.15 Å / Num. obs: 41522 / % possible obs: 92.06 % / Redundancy: 3.7 % / B_iso Wilson estimate: 48.52 Å² / CC_1/2: 0.999 / CC star: 1 / R_merge(I) obs: 0.04971 / Net I/σ(I): 15.53
Reflection shell	Resolution: 2.46→2.55 Å / Redundancy: 3.2 % / R_merge(I) obs: 0.434 / Num. unique obs: 4391 / CC_1/2: 0.883 / CC star: 0.969 / % possible all: 96.35

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6B14

6b14

Resolution: 2.46→89.14 Å / SU ML: 0.2977 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 30.8235
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2695	2106	5.08 %
R_work	0.2464	39371	-
obs	0.2475	41477	92.06 %

Solvent computation

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

Displacement parameters

B_iso mean: 90.73 Å²

Refinement step

Cycle: LAST / Resolution: 2.46→89.14 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6563	1446	0	43	8052

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0237	8330
X-RAY DIFFRACTION	f_angle_d	1.099	11641
X-RAY DIFFRACTION	f_chiral_restr	0.0494	1362
X-RAY DIFFRACTION	f_plane_restr	0.0067	1234
X-RAY DIFFRACTION	f_dihedral_angle_d	11.3114	1749

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.888883200331
ens_2	d_2	B	X-RAY DIFFRACTION	Torsion NCS	0.854918747056
ens_3	d_2	C	X-RAY DIFFRACTION	Torsion NCS	1.03077023719

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 (%)
2.46-2.52	0.3494	158	0.351	2736	X-RAY DIFFRACTION	95.92
2.52-2.58	0.3588	153	0.3318	2781	X-RAY DIFFRACTION	97.12
2.58-2.65	0.3656	134	0.3494	2553	X-RAY DIFFRACTION	96.07
2.67-2.73	0.3184	105	0.3041	1863	X-RAY DIFFRACTION	92.74
2.73-2.82	0.3467	168	0.3073	2712	X-RAY DIFFRACTION	97.59
2.82-2.92	0.3367	142	0.2894	2810	X-RAY DIFFRACTION	97.46
2.92-3.04	0.2876	167	0.2802	2751	X-RAY DIFFRACTION	97.66
3.04-3.17	0.273	126	0.2727	2845	X-RAY DIFFRACTION	97.92
3.17-3.34	0.2992	144	0.2794	2761	X-RAY DIFFRACTION	97.88
3.34-3.55	0.2608	139	0.2518	2278	X-RAY DIFFRACTION	80.38
3.55-3.82	0.3169	118	0.2481	2436	X-RAY DIFFRACTION	84.43
3.82-4.21	0.2716	115	0.2294	2468	X-RAY DIFFRACTION	86.21
4.21-4.82	0.2117	149	0.1999	2803	X-RAY DIFFRACTION	97.75
4.82-6.07	0.234	167	0.2164	2748	X-RAY DIFFRACTION	98.25
6.07-89.14	0.2181	121	0.2135	2826	X-RAY DIFFRACTION	97.84

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	0.341850987129	-0.302902282896	0.105789681261	0.438275043628	0.0127565608009	0.089805193157	-0.344061195546	-0.875834707263	0.20481679064	1.29152040517	0.0468785466	0.0290281909851	-0.516141884643	0.270811972002	-0.294198562827	1.88320824204	-0.0344597777942	0.312545870291	0.720338592395	-0.433501745445	0.31022171362	6.30156654917	31.2294816526	71.123191605
2	3.04350625788	0.529081967984	-1.80290438263	0.940878872227	-1.81745487397	3.81036668992	0.621250211455	-0.525950958362	0.63231096312	0.671616493824	0.364664262289	0.7132096593	-0.588987402952	-0.444535182302	-0.195168934292	1.2857156451	-0.146296401476	-0.00997914913218	0.896070069772	0.0880346635819	0.167558088359	-1.3497758884	14.8236769999	71.2990539783
3	1.93495019628	0.416938271311	-0.505536664772	4.40115161183	-1.89886367856	4.2574266896	0.396002774683	-0.243489411006	-0.611513383171	-0.140552159446	0.656706924183	0.355483468491	1.44860516863	-1.03221110545	-0.137458458016	1.06682594179	-0.260515721496	-0.181183865189	0.857983840923	0.438502370457	0.352302897365	-5.37320228315	-4.70818508593	77.4642523295
4	3.24480324792	-0.826941332158	3.10165092486	7.53995221655	-2.76660910885	4.31512064505	0.0283093277099	0.522960078115	-0.142215676993	0.439339958785	0.0515704611973	0.722363285466	-0.279485684775	-0.148593375565	-0.0304297655545	0.244194748512	-0.0762411616521	0.140309312014	0.345611545724	0.031321191686	0.283879961275	0.915250784974	17.1070864968	47.9856797286
5	3.96239813823	0.307378467665	-0.988428835322	0.077247537769	0.255115517791	2.62452095478	0.226211872331	-0.282066614759	0.51601901155	0.759275349439	-0.157536590791	0.213231511991	-0.309864486447	0.403406031546	-0.0901304372778	0.645508588574	-0.110817785051	0.172160349226	0.299088655083	-0.0567715496086	0.262949223635	6.52094595109	27.3131939217	49.9092243066
6	4.97857071478	-4.230554849	2.77570618336	8.38761749596	-5.85574933876	7.241542548	0.151376962523	0.167442796029	0.37384985024	0.57023650902	-0.309430912132	-0.236017645085	-0.49439223108	0.357935687354	0.160922228348	0.248570173391	-0.0585408375723	0.145278146911	0.334605318431	-0.0754731003003	0.289225127686	9.37599584745	23.4763641508	44.3801174422
7	0.704634036728	0.0512439396191	-0.654047002679	4.58648263708	1.04607223173	3.55980963907	0.192612763585	-0.245566810249	0.262986487633	0.276968935748	0.221589428614	-0.482262276249	-0.339268766229	0.656627692026	-0.0749586403974	0.432051080769	-0.0971009253649	0.25238910393	0.428137093797	0.00468545334618	0.0421976064934	7.8093783431	18.0012855567	52.3873124959
8	6.44686050668	4.06131187107	2.16569430132	2.81509042521	0.873365773807	4.06741501176	0.0472783528216	-0.762141254435	1.11434744969	0.544966165911	0.0104370502145	0.5823404719	-1.31864455034	-0.35194368915	0.0903225609262	1.40735369957	-0.0825303100455	0.381759307585	0.625402819476	-0.169725844521	0.461672578952	2.90491345898	37.7318353107	57.2023898529
9	5.42296431027	-0.577890001544	0.188031590461	6.82784777642	0.750907743905	6.5083739822	0.609530232857	-0.223017000286	0.271138751853	-0.0601798359966	-0.198612199422	0.0725167502539	-0.25566442017	0.0141440279793	-0.536905542633	0.199233070753	-0.0555327642138	0.0776121201885	0.411688851965	-0.0527852848831	0.211806930602	0.795782545738	6.48426356715	51.8223790441
10	2.48105048403	-0.0112714594645	2.41034313274	1.30496088918	0.211287564926	2.38562373192	0.416192489465	-1.32295974457	-0.469908379928	0.408226193917	0.0464566569466	0.505875179286	0.743521573364	-1.51075898375	-0.138846651994	0.885685678224	-0.669590893315	-0.478893030045	1.75392909389	0.507230355056	0.609429460652	-16.3183531253	-4.68053799267	69.1702531837
11	3.48536551592	1.04000309247	-1.27562870463	2.11399756259	0.886874000509	1.35906730419	0.650479628056	-0.815587383015	-0.446710838694	0.356148942587	0.247071081823	0.386198971415	0.192457867865	-1.26080608627	-0.164880322235	0.472511164232	-0.00450347217932	0.0879043586752	1.27221646384	0.327348051031	0.391582202067	-11.223492335	2.90894785204	64.8169189229
12	1.72687011155	-0.290982008488	-1.85840604037	1.15597012264	0.511118475724	2.01557771687	0.145911350711	-0.477112176182	-0.349648651876	0.348106764157	-0.120714840693	0.293170788833	0.231282530951	-1.69406515108	0.108296540679	0.665688512552	-0.305053837588	0.0486045823624	1.61602785606	0.433575219643	0.472504803238	-19.1055049952	-1.07782345282	59.8959321979
13	4.25818172393	2.08383136684	-2.00858096423	3.28198201934	-0.510884053029	1.04524671709	-0.349318794809	-0.920985400009	1.66608014731	-0.343946690504	0.102096153313	-0.179412189502	-0.580251496558	0.523866882204	0.318933093754	2.28593729046	-0.926412522907	-0.635195533078	1.77329069011	-0.0904969310064	1.96494992497	24.4118012604	62.2632223649	52.6215950395
14	6.52956311004	-2.46097793616	-0.858611639752	5.62207971627	-1.28854959338	1.13692690341	0.0205982170734	-0.793963736116	1.41457131759	1.45099109737	-0.0434877713735	-0.0603954406848	-1.28078530852	0.665485597029	-0.00231126524505	1.30439247685	-0.425464273094	0.147475682776	0.397071205188	-0.142099876252	0.819701801098	12.2554974185	45.4003052255	49.0302724959
15	8.7557677479	4.08431490263	2.09032931359	5.58938153634	2.6532736776	1.26440001352	-0.218168936783	-1.54020663158	1.480806003	-0.215604159426	-0.577881335365	0.921965088713	-1.03454225813	1.17156032072	0.874083991372	1.67240778202	-0.490479246019	-0.210328272655	1.63534864487	-0.502772585738	1.6962868938	25.3065334686	62.4243344319	55.9760331513
16	3.96638188435	-1.03996368332	2.64560611638	3.10220782996	1.51579103095	4.75113769417	0.375360974335	-0.177059848471	0.19957362682	-0.102067299991	0.0573426930994	-0.691626631241	-0.318465174749	0.0121494416513	-0.279209687024	0.219889102437	0.102125576228	0.103505840024	0.377636641116	-0.032031288457	0.341903904389	-7.40759771633	13.6314235913	35.4767477674
17	2.07198580033	-0.0378685287871	0.146371183659	3.12754934863	0.787412060064	1.83135701702	0.170976772998	0.0828118046783	0.104238620401	-0.533097214392	-0.164758437642	-0.226261036249	-0.463841027725	-0.26732348164	0.0397184730035	0.397002038083	0.124724960285	0.139537629182	0.418753041362	0.0607931860666	0.178983009513	-14.6518386946	19.5952420364	31.2844723855
18	4.95309206738	-0.740235314599	1.97464320741	0.653494183618	0.181878190447	4.40204058771	-0.239110988864	0.848846524835	0.876803770497	-0.358658419385	-0.326142492899	-0.745216630374	-0.912431449067	0.432047801231	0.353780220848	0.777874810577	0.0606629236985	0.260028646247	0.616381837034	0.171319032421	0.335908180509	-9.38858069731	23.0794091451	20.6413882812
19	2.29252861557	-1.47701825215	2.69040949977	3.06639495521	-0.520725445853	4.55021688045	0.589046543567	0.158567433415	-0.434542151088	-0.0732454291276	-0.280744415046	-0.607492121043	-0.165129071507	0.297610571129	-0.243482685919	0.214454299405	0.0343205900575	-0.0194144638466	0.196705925208	0.161492278124	0.413109288077	-7.29439291516	2.48710037202	37.6416965745
20	0.781207341629	0.92507689232	0.974421296778	2.42798168254	1.28758082451	4.17744410925	0.217384051089	1.00710690007	-0.79164540973	-0.252999310508	0.419194704217	-0.711162842391	0.854003068507	1.15378026414	-1.62639232078	1.31018960819	0.483216913154	-0.787412920291	1.4073979482	-0.942301036554	1.50562585641	13.5261074653	-19.2848719166	27.2545216947
21	1.23499058898	-0.302047853679	0.281924792751	0.414802436086	-0.856431027958	1.93258308757	0.66455070613	0.851383972683	-1.21035956822	-0.0135539307205	0.651187326088	-0.893171185864	0.813155344913	0.89278141772	-0.30899378457	0.447641524347	0.0572385092363	-0.132192216945	0.911326603327	-0.526022087858	0.918025688319	4.75924931875	-8.54686979858	29.0980099881
22	3.83258923737	-1.39791290292	-2.42256412989	1.21641085415	0.266497625815	2.04680695994	0.413092546499	0.164235889475	-0.349318241173	-0.0273930688789	1.01229626558	-1.07219208041	0.714723677452	1.88016172147	-0.780018159763	0.686852858455	0.307840394816	-0.26466924215	1.12634630023	-0.669774843621	0.943533888096	12.4500194054	-8.37400017793	35.0840538091
23	3.20597990417	-0.83413151483	1.22401310913	2.61558586513	0.345205373476	0.784414747798	-0.341773374423	0.440596263542	0.0774762030643	-0.986785089709	0.282030448594	-0.140672583212	0.497135913306	0.222676379547	-0.155620815366	1.23968054849	0.0446981499154	0.122137368064	1.07380511863	0.0176105499146	0.193093565406	-13.684165387	6.01496729449	7.5892486959
24	1.16395025543	0.230805071793	-0.353713076906	1.69895357771	-1.27469140705	1.63748263832	0.26252597496	0.661818115233	-0.271414686088	-1.59353176872	-0.573489003192	-0.476484329764	0.278146131554	0.0284566325235	0.244352802256	1.38311869057	0.337935444055	0.49260653887	0.997514177735	0.0770648782042	-0.117861520651	-10.3654508528	14.5277154887	8.82148005138
25	2.53887398483	-0.305841685958	0.065503448025	3.39536789208	1.03962931806	1.62661538415	0.184717179826	0.949988168972	-0.533158736009	-1.04758598713	-0.171597373922	-0.225230368779	-0.431706192443	-0.369486714576	-0.0723502809107	0.834719871828	0.059592934097	0.14356949299	0.853141692452	-0.11640395098	0.362414930467	-10.7731172796	5.31564418053	12.5380524404
26	1.21789590116	-1.28922723131	0.876102701834	1.69793450709	-2.03191806706	4.22613891967	0.623002891335	0.228487665565	-0.982985178493	0.771896459452	0.372135367172	-0.267114639517	1.23426274564	0.37386421334	-0.342255244987	1.24973542208	0.226289754399	-0.500601213047	0.494991384297	-0.439235040863	1.15013298817	0.956465360931	-19.471146191	24.3037882397
27	0.87179352687	1.0760940199	-1.11252636234	5.83358991347	1.44232836641	3.16153072721	0.442036223604	0.121536374652	-1.4979133621	0.634040507262	-0.439827985671	-0.133258746056	1.96592274243	-0.128636964857	-0.00823162507856	1.09905555676	-0.0536151786856	-0.494953890592	0.668621915039	-0.316693382868	1.53770473627	-8.04137674469	-22.9338876281	24.6943872192
28	2.90882088068	-0.681266847023	-2.54003266295	7.05983269727	-0.254130470303	2.32626246144	0.80591701643	0.589472574682	0.157212412859	-0.455048125378	-0.159633502036	-1.05920227664	-0.0425076715972	0.887528934326	-0.526200147565	0.894818028249	0.031005414556	0.109621623556	0.885105759832	-0.38997635448	0.783045370337	3.06740194838	-4.5710289531	13.5993270185
29	2.09780279091	-0.86636177608	-0.358125901155	0.983967105009	0.950913649212	1.08696633107	0.364867506034	0.0686833007701	-1.24562091106	0.404140398607	-0.0639473551001	0.34368086013	2.27253386619	-0.0717679438454	-0.107527903629	1.67337856077	0.112798716705	-0.502789635539	0.526586504914	-0.259755126208	1.39278590686	-0.846916850552	-26.38494742	23.7406393363
30	5.00808302206	-1.17611769958	0.206458523901	6.86191813301	-5.45574359608	4.40453597462	-0.335866124685	1.92527559296	1.55393991902	-1.7363835303	-0.271194342368	1.38194818669	-1.23143115718	-0.595454263896	0.646129628376	2.72066488293	0.57811031738	-0.278027413614	1.39544902114	0.344849779041	1.17461793168	-23.7537760634	45.4034042856	9.3321208386
31	2.73804475171	-0.283835200382	-0.00805346552364	0.0265918606257	0.00158408253528	0.000921315905019	-0.241431213475	1.45665736027	1.56740625007	-1.44859663397	0.522410558627	0.973968560017	-1.07784910098	-0.625924241489	-0.215621448601	1.9207660861	0.395595932212	-0.150365852937	0.996213478546	0.633855970431	0.868382524	-22.9446847602	41.5309952968	15.0616045377
32	1.1256597155	-1.07910219304	0.589943059258	7.03513842886	-4.03960306408	2.45473729204	0.882929452555	1.76851674612	-0.373078509639	0.65634531763	-0.183771708357	0.62069522289	1.17792669232	1.48280957948	-0.785320242093	2.93123732282	0.645722606147	-0.439734917547	2.28690241687	-0.0458649288676	1.51149076394	-32.9735064311	47.1966281447	0.151919395924

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 'A' and (resid 2 through 76 )	A	A	2 - 76	1 - 75
2	2	chain 'A' and (resid 77 through 128 )	A	A	77 - 128	76 - 127
3	3	chain 'A' and (resid 129 through 214 )	A	A	129 - 214	128 - 211
4	4	chain 'B' and (resid 4 through 20 )	B	B	4 - 20	1 - 17
5	5	chain 'B' and (resid 21 through 63 )	B	B	21 - 63	18 - 60
6	6	chain 'B' and (resid 64 through 86 )	B	B	64 - 86	61 - 83
7	7	chain 'B' and (resid 87 through 102 )	B	B	87 - 102	84 - 99
8	8	chain 'B' and (resid 103 through 115 )	B	B	103 - 115	100 - 112
9	9	chain 'B' and (resid 116 through 131 )	B	B	116 - 131	113 - 128
10	10	chain 'B' and (resid 132 through 157 )	B	B	132 - 157	129 - 154
11	11	chain 'B' and (resid 158 through 200 )	B	B	158 - 200	155 - 197
12	12	chain 'B' and (resid 201 through 226 )	B	B	201 - 226	198 - 223
13	13	chain 'C' and (resid 1 through 10 )	C	C	1 - 10
14	14	chain 'C' and (resid 11 through 20 )	C	C	11 - 20
15	15	chain 'C' and (resid 21 through 34 )	C	C	21 - 34
16	16	chain 'D' and (resid 4 through 20 )	D	D	4 - 20	1 - 17
17	17	chain 'D' and (resid 21 through 94 )	D	D	21 - 94	18 - 91
18	18	chain 'D' and (resid 95 through 115 )	D	D	95 - 115	92 - 112
19	19	chain 'D' and (resid 116 through 131 )	D	D	116 - 131	113 - 128
20	20	chain 'D' and (resid 132 through 146 )	D	D	132 - 146	129 - 143
21	21	chain 'D' and (resid 147 through 200 )	D	D	147 - 200	144 - 197
22	22	chain 'D' and (resid 201 through 226 )	D	D	201 - 226	198 - 223
23	23	chain 'E' and (resid 2 through 19 )	E	E	2 - 19	1 - 18
24	24	chain 'E' and (resid 20 through 91 )	E	E	20 - 91	19 - 90
25	25	chain 'E' and (resid 92 through 114 )	E	E	92 - 114	91 - 113
26	26	chain 'E' and (resid 115 through 151 )	E	E	115 - 151	114 - 150
27	27	chain 'E' and (resid 152 through 164 )	E	E	152 - 164	151 - 163
28	28	chain 'E' and (resid 165 through 175 )	E	E	165 - 175	164 - 174
29	29	chain 'E' and (resid 176 through 212 )	E	E	176 - 212	175 - 211
30	30	chain 'F' and (resid 1 through 15 )	F	F	1 - 15
31	31	chain 'F' and (resid 16 through 25 )	F	F	16 - 25
32	32	chain 'F' and (resid 26 through 34 )	F	F	26 - 34

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