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- PDB-7rgt: The crystal structure of RocC, containing FinO domain, 1-126 -

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Open data

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Basic information

Entry

Database: PDB / ID: 7rgt

Title

The crystal structure of RocC, containing FinO domain, 1-126

Components

Repressor of competence, RNA Chaperone

Keywords

RNA BINDING PROTEIN / RNA chaperone / FinO / ProQ

Function / homology

Function and homology information

RNA strand-exchange activity / RNA strand annealing activity / post-transcriptional regulation of gene expression
Similarity search - Function

Biological species

Legionella pneumophila (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.02 Å

Authors

Kim, H.J. / Edwards, R.A. / Glover, J.N.M.

Funding support

Canada, 1items

Citation

Journal: Nat Commun / Year: 2022
Title: Structural basis for recognition of transcriptional terminator structures by ProQ/FinO domain RNA chaperones.
Authors: Kim, H.J. / Black, M. / Edwards, R.A. / Peillard-Fiorente, F. / Panigrahi, R. / Klingler, D. / Eidelpes, R. / Zeindl, R. / Peng, S. / Su, J. / Omar, A.R. / MacMillan, A.M. / Kreutz, C. / ...

History

Deposition	Jul 15, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 9, 2022	Provider: repository / Type: Initial release
Revision 1.1	Nov 30, 2022	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Apr 3, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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PDBx/mmCIF format	7rgt.cif.gz	497.6 KB	Display	PDBx/mmCIF format
PDB format	pdb7rgt.ent.gz	343 KB	Display	PDB format
PDBx/mmJSON format	7rgt.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7rgt_validation.pdf.gz	505.8 KB	Display	wwPDB validaton report
Full document	7rgt_full_validation.pdf.gz	513.9 KB	Display
Data in XML	7rgt_validation.xml.gz	38.9 KB	Display
Data in CIF	7rgt_validation.cif.gz	55 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rg/7rgt ftp://data.pdbj.org/pub/pdb/validation_reports/rg/7rgt	HTTPS FTP

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Related structure data

Related structure data	7rgsC 7rguC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

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Assembly

Deposited unit

A: Repressor of competence, RNA Chaperone

B: Repressor of competence, RNA Chaperone

C: Repressor of competence, RNA Chaperone

D: Repressor of competence, RNA Chaperone

E: Repressor of competence, RNA Chaperone

F: Repressor of competence, RNA Chaperone

G: Repressor of competence, RNA Chaperone

H: Repressor of competence, RNA Chaperone

I: Repressor of competence, RNA Chaperone

hetero molecules

134 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Repressor of competence, RNA Chaperone

hetero molecules

defined by author
Evidence: gel filtration, SAXS
14.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Repressor of competence, RNA Chaperone

hetero molecules

defined by author
14.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Repressor of competence, RNA Chaperone

hetero molecules

defined by author
14.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

D: Repressor of competence, RNA Chaperone

hetero molecules

defined by author
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: Repressor of competence, RNA Chaperone

hetero molecules

defined by author
14.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

F: Repressor of competence, RNA Chaperone

hetero molecules

defined by author
14.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

G: Repressor of competence, RNA Chaperone

hetero molecules

defined by author
14.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

H: Repressor of competence, RNA Chaperone

defined by author
14.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

I: Repressor of competence, RNA Chaperone

hetero molecules

defined by author
14.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	139.010, 100.303, 110.718
Angle α, β, γ (deg.)	90.000, 107.571, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
Symmetry operation	#1: x,y,z #2: -x,y,-z #3: x+1/2,y+1/2,z #4: -x+1/2,y+1/2,-z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))
d_2	ens_1	(chain "B" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))
d_3	ens_1	(chain "C" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))
d_4	ens_1	(chain "D" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))
d_5	ens_1	(chain "E" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))
d_6	ens_1	(chain "F" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))
d_7	ens_1	(chain "G" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))
d_8	ens_1	(chain "H" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))
d_9	ens_1	(chain "I" and (resid 28 through 71 or resid 73 through 114 or resid 116 or resid 118 through 122))

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	ALA	LYS	A	10 - 53
d_1	2	ens_1	LYS	GLU	A	55 - 96
d_1	3	ens_1	ALA	ALA	A	98
d_1	4	ens_1	MET	LYS	A	100 - 104
d_2	1	ens_1	ALA	LYS	B	21 - 64
d_2	2	ens_1	LYS	GLU	B	67 - 108
d_2	3	ens_1	ALA	ALA	B	111
d_2	4	ens_1	MET	LYS	B	113 - 117
d_3	1	ens_1	ALA	LYS	C	7 - 50
d_3	2	ens_1	LYS	GLU	C	53 - 94
d_3	3	ens_1	ALA	ALA	C	96
d_3	4	ens_1	MET	LYS	C	98 - 102
d_4	1	ens_1	ALA	LYS	D	11 - 54
d_4	2	ens_1	LYS	GLU	D	57 - 98
d_4	3	ens_1	ALA	ALA	D	100
d_4	4	ens_1	MET	LYS	D	102 - 106
d_5	1	ens_1	ALA	LYS	E	7 - 50
d_5	2	ens_1	LYS	GLU	E	53 - 94
d_5	3	ens_1	ALA	ALA	E	96
d_5	4	ens_1	MET	LYS	E	98 - 102
d_6	1	ens_1	ALA	LYS	F	5 - 48
d_6	2	ens_1	LYS	GLU	F	51 - 92
d_6	3	ens_1	ALA	ALA	F	94
d_6	4	ens_1	MET	LYS	F	96 - 100
d_7	1	ens_1	ALA	LYS	G	26 - 69
d_7	2	ens_1	LYS	GLU	G	73 - 114
d_7	3	ens_1	ALA	ALA	G	116
d_7	4	ens_1	MET	LYS	G	118 - 122
d_8	1	ens_1	ALA	LYS	H	7 - 50
d_8	2	ens_1	LYS	GLU	H	52 - 93
d_8	3	ens_1	ALA	ALA	H	95
d_8	4	ens_1	MET	LYS	H	98 - 102
d_9	1	ens_1	ALA	LYS	I	1 - 44
d_9	2	ens_1	LYS	GLU	I	47 - 88
d_9	3	ens_1	ALA	ALA	I	90
d_9	4	ens_1	MET	LYS	I	92 - 96

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.55948425896, 0.616819570711, -0.55363433886), (0.712209648999, -0.016114216141, 0.701781837832), (0.423951388545, -0.786939609644, -0.448320500228)	18.5674097639, -0.588157672659, 35.4002971137
2	given	(-0.475171235363, 0.696522186676, -0.537651504742), (-0.71269802424, 0.0536774158972, 0.699414227241), (0.516017270378, 0.715524687548, 0.47090402226)	10.6070156707, 37.0548152496, 27.1444725543
3	given	(0.49101794146, -0.715110037319, -0.497512829673), (-0.720454152401, -0.0122828779322, -0.693393787972), (0.489741968237, 0.698903974402, -0.521235109248)	17.9684425401, 74.4317752421, 36.68368628
4	given	(0.509396006244, 0.73360177018, 0.449826801792), (0.682289208203, -0.0257622009707, -0.730628322317), (-0.524401702125, 0.67909112186, -0.513651733199)	-24.7760840762, 13.2338230526, 27.9419508606
5	given	(0.544733608578, 0.761622287806, 0.350993997673), (0.641341079318, -0.108680071182, -0.759519757549), (-0.540321122727, 0.638842807617, -0.54766134745)	8.85954540085, 38.297556593, 27.5292349351
6	given	(-0.0652114797726, -0.118097898805, -0.990858390086), (-0.12614529462, -0.984030233449, 0.125586083243), (-0.989866065461, 0.133181777872, 0.0492725734253)	54.4430617645, -1.29986104266, 51.1746409709
7	given	(-0.11926769294, -0.128492040602, -0.984512576315), (0.16284329228, -0.980693885297, 0.10826617893), (-0.979416805849, -0.147408611833, 0.137889164103)	56.8163926248, 15.9592823408, 85.5488394714
8	given	(0.34406593401, 0.729877812635, -0.590675047447), (0.792069894405, 0.112207624864, 0.600028942052), (0.504226055883, -0.674305440839, -0.539507420731)	-10.4196958027, -25.7076068328, 34.6440023093

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Components

#1: Protein	Repressor of competence, RNA Chaperone Mass: 14783.208 Da / Num. of mol.: 9 / Fragment: ProQ/FinO-domain, UNP residues 1-126 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Legionella pneumophila (bacteria) / Gene: C3926_00530, DIZ73_10055 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A128QHZ1
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 483 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.77 Å³/Da / Density % sol: 55.52 %
Crystal grow	Temperature: 289.15 K / Method: vapor diffusion, hanging drop / pH: 7.3 Details: 0.2M Ammonium Sulfate, 0.1M HEPES:NaOH, pH 7.3, 20% PEG 3350 with various additives

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 1.03319 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jan 29, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.03319 Å / Relative weight: 1
Reflection	Resolution: 2.02→50 Å / Num. obs: 94465 / % possible obs: 99.7 % / Redundancy: 6.2 % / B_iso Wilson estimate: 44.09 Å² / CC_1/2: 0.989 / Net I/σ(I): 17.4
Reflection shell	Resolution: 2.02→2.05 Å / Redundancy: 4.7 % / Num. unique obs: 4477 / CC_1/2: 0.672 / % possible all: 95.6

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Processing

Software

Name	Version	Classification
MxDC		data collection
HKL-2000		data scaling
Coot		model building
HKL-2000		data processing
PHASER		phasing
PHENIX	1.18.2_3874	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: RocC(24-126)

Resolution: 2.02→45.3 Å / SU ML: 0.2254 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 24.2696
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2126	4642	4.92 %
R_work	0.1928	89766	-
obs	0.1938	94408	99.48 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 66.76 Å²

Refinement step

Cycle: LAST / Resolution: 2.02→45.3 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7607	0	45	483	8135

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	7806
X-RAY DIFFRACTION	f_angle_d	0.7075	10492
X-RAY DIFFRACTION	f_chiral_restr	0.0474	1190
X-RAY DIFFRACTION	f_plane_restr	0.0047	1350
X-RAY DIFFRACTION	f_dihedral_angle_d	13.9806	3050

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	0.681712718795
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	0.575110915192
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	0.720679609991
ens_1	d_5	A	X-RAY DIFFRACTION	Torsion NCS	0.812835330516
ens_1	d_6	A	X-RAY DIFFRACTION	Torsion NCS	0.652418941187
ens_1	d_7	A	X-RAY DIFFRACTION	Torsion NCS	0.874465057229
ens_1	d_8	A	X-RAY DIFFRACTION	Torsion NCS	0.921404550833
ens_1	d_9	A	X-RAY DIFFRACTION	Torsion NCS	0.989480621714

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 (%)
2.02-2.04	0.2987	158	0.2906	2727	X-RAY DIFFRACTION	90.58
2.04-2.07	0.3138	162	0.2876	2862	X-RAY DIFFRACTION	97.05
2.07-2.09	0.3108	147	0.2678	2969	X-RAY DIFFRACTION	98.58
2.09-2.12	0.2766	158	0.2503	2902	X-RAY DIFFRACTION	99.42
2.12-2.15	0.2509	153	0.2495	3047	X-RAY DIFFRACTION	99.84
2.15-2.18	0.3062	143	0.2401	2977	X-RAY DIFFRACTION	99.84
2.18-2.21	0.2755	141	0.2222	3016	X-RAY DIFFRACTION	100
2.21-2.24	0.2477	159	0.2209	2997	X-RAY DIFFRACTION	99.97
2.24-2.27	0.2999	179	0.2175	2977	X-RAY DIFFRACTION	99.94
2.28-2.31	0.2646	133	0.2158	3029	X-RAY DIFFRACTION	99.97
2.31-2.35	0.2403	161	0.2208	2963	X-RAY DIFFRACTION	99.9
2.35-2.39	0.2571	162	0.2153	3018	X-RAY DIFFRACTION	100
2.39-2.44	0.2319	146	0.2103	3009	X-RAY DIFFRACTION	99.97
2.44-2.49	0.2524	159	0.2077	2985	X-RAY DIFFRACTION	100
2.49-2.54	0.2393	164	0.2106	2978	X-RAY DIFFRACTION	99.97
2.54-2.6	0.2356	141	0.2082	3019	X-RAY DIFFRACTION	99.97
2.6-2.67	0.2439	157	0.2131	3015	X-RAY DIFFRACTION	100
2.67-2.74	0.2716	152	0.2235	2957	X-RAY DIFFRACTION	99.97
2.74-2.82	0.2883	161	0.2245	3018	X-RAY DIFFRACTION	99.97
2.82-2.91	0.2615	174	0.2367	2992	X-RAY DIFFRACTION	100
2.91-3.02	0.289	137	0.2322	3030	X-RAY DIFFRACTION	99.97
3.02-3.14	0.2426	142	0.2213	3036	X-RAY DIFFRACTION	100
3.14-3.28	0.275	133	0.2167	3023	X-RAY DIFFRACTION	100
3.28-3.45	0.204	137	0.1955	3040	X-RAY DIFFRACTION	99.97
3.45-3.67	0.186	151	0.1832	2995	X-RAY DIFFRACTION	100
3.67-3.95	0.1731	180	0.1606	3010	X-RAY DIFFRACTION	100
3.95-4.35	0.1819	161	0.1603	3016	X-RAY DIFFRACTION	100
4.35-4.98	0.1551	157	0.1527	3055	X-RAY DIFFRACTION	100
4.98-6.27	0.1822	170	0.1796	3010	X-RAY DIFFRACTION	100
6.27-45.3	0.1856	164	0.1697	3094	X-RAY DIFFRACTION	99.66

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	7.51986316165	-0.0194132529103	-2.76778427563	8.27009176812	-0.566659269605	2.74016915467	0.160504207994	0.297760872345	-0.692986081268	-0.204463402632	-0.262946205971	0.713140270204	1.17332180962	-0.172261183788	0.0302918372164	0.837179196285	0.152166696637	-0.0496399088854	0.652794287177	-0.139800423428	0.484269899189	25.1065334623	-4.55401377539	8.85706867662
2	3.20893811193	-0.820126993878	-0.877394822879	5.33531550398	3.68763822724	6.04971978977	0.392744865103	0.546783975468	-0.13148239009	-0.778243193151	-0.199119925817	-0.408913681232	0.041948099731	0.0726077611153	-0.218009698346	0.395083922081	0.116379796903	0.0245325609958	0.354696793869	-0.0376643112887	0.341307586608	27.0609403965	7.77995703764	10.674028816
3	5.51087489558	-1.05531289443	-1.92425983057	6.73228007337	4.16221282846	2.91618892138	0.383218850598	0.83706568714	-0.372645008839	-0.604756401134	-0.493933276611	0.418256396945	0.693037992759	0.107521153481	0.181000583813	0.392552979387	0.118839288061	-0.0558265216397	0.379383224374	-0.122000821893	0.344781044993	19.6648326714	0.993735644905	10.9685386009
4	8.36593485784	5.29171711761	0.364086899959	6.90441590346	-3.1697291086	4.9628218847	0.181107178913	0.0763422650169	-0.77620900281	0.0151992565919	-0.321104856773	-0.557070046519	0.553452142749	0.715417810137	0.20879934756	0.439575990061	0.0770141518776	-0.0293686717177	0.36101108752	-0.0577954592399	0.399871231624	23.766692654	3.82655879292	25.2957894044
5	8.60101084067	-1.24414088561	-3.11437563608	2.92944566872	4.40603439168	8.01384834108	0.393313807972	0.247066399071	0.237576456475	-0.432751094716	-0.132301108626	-0.46759484766	-0.486216208157	0.0368423870304	-0.281225330283	0.370114548463	0.0311559736193	0.0288257059805	0.256875261179	-0.00215204994078	0.306360407039	26.1894634787	16.4782197981	21.5111238579
6	5.97824317982	0.299101712585	-0.571255083371	3.49086027161	-2.95352849089	2.53901270089	-0.188727010533	-0.323673878118	-0.635276839318	1.0123290439	0.467029406178	2.02279179081	-0.0963610259984	-0.871952285971	-0.23103447329	0.477023206496	-0.0766855773893	0.081350170087	0.573469064112	0.0120981087307	0.626677760521	14.8486277694	6.53904579971	30.4218252366
7	9.09500542622	-3.23378299974	0.924825930843	7.79490056423	-4.36492780117	6.4612055068	-1.22862018374	-0.107733250798	-0.513511609537	1.26697673736	1.12198471924	0.616468793164	-0.266749084233	-1.75764220803	0.0140832527857	1.08521606341	-0.036625389621	0.149734126459	1.09474866941	-0.31032737438	1.01958728033	-12.1898072688	16.3919628647	45.3286093652
8	7.03173424914	-1.54149202125	2.61434204727	5.88780331525	0.41481121877	9.37876874361	0.0742686367481	-1.02949836578	-0.298222702623	0.783537461311	-0.104614746504	0.853808982657	0.140026763302	-0.781236783816	0.0602621743848	0.693080538383	-0.0438324114674	0.0874082324574	0.384166448981	0.0194659744737	0.438940696768	24.3467816907	23.4266543604	45.8613308788
9	8.32878765711	1.04152622902	1.90560906894	6.42120385321	-0.580360026476	7.27593137321	0.134455969392	-0.726849736108	0.71264199231	0.415437169133	-0.0697617040526	0.0289680719189	-1.39000199607	0.164053246952	-0.0877677694239	0.478045919017	-0.0805102093893	0.0747443519607	0.34429381767	0.00222365747501	0.412943845411	30.7004839435	33.0271321608	33.7965926118
10	8.46194267245	-0.0227510305849	1.88671275446	4.0673975173	-3.90554477167	4.76675994775	0.177772597601	-0.0523814136382	-0.549183180957	0.267164897938	-0.233618403534	-0.56325855085	1.24587894693	1.07131051209	0.110472462872	0.548609082911	0.0664316815607	-0.0127562803175	0.361427065065	0.0170182515252	0.420110398678	34.901003214	18.1135354221	38.5162637353
11	3.14893742563	-1.1740639747	1.66737358395	3.63071474144	-0.440510053621	4.21836187814	0.158578013223	0.0916321362714	0.172963016536	0.0281918336483	-0.134073097838	0.0497311220527	0.00195276071291	0.141661160764	-0.0282587127743	0.296724045095	-0.0151412949342	0.0643556231745	0.215534429576	-0.00888759464751	0.283727950445	26.6370068471	28.4432605281	30.6125998781
12	4.09963492285	-2.2621598696	-3.99231876575	2.43036475102	2.28443578317	4.35017442977	0.349973438714	0.778839407769	-0.29550556469	-0.960731355052	-0.337432863548	1.26201946703	0.322478804347	-1.15022804765	-0.0316593988468	0.495115012265	-0.0293322618179	-0.110411208818	0.475834959461	0.028823563279	0.624428650272	15.2690466757	30.5986585216	22.1507994494
13	4.12184500472	1.17640323321	-0.833294423318	3.09812818431	0.522691535355	7.49243704887	-0.0648918165802	0.756572085629	-0.205517121034	-0.407641569061	-0.33604796055	0.426941461393	0.177441463165	-1.49864115033	0.285503170775	0.405343866072	-0.122564035982	0.0327892821754	0.703071475958	-0.202808766687	0.465395961402	-8.27903499561	24.0150651319	46.5027930734
14	7.76174787008	3.62959348846	0.298824354394	8.03646574069	-0.594537438031	5.07144402651	0.284616321781	0.00219082132814	-0.433602779402	0.473183641329	-0.125597068779	1.04881467838	0.171419215552	-1.04386000161	-0.113067520561	0.404624543863	-0.0951054845792	0.0616121312034	0.63476512386	-0.0864945339652	0.567750510251	-8.02767218964	30.3193962906	57.6066635942
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20	7.18904040568	-3.34768892053	1.52077024799	3.67445341741	-3.24176080449	8.44696241839	0.485773618571	0.241905423275	1.11621759603	-1.6684560874	-0.493647211714	-0.561080447115	-0.907310139328	2.17320332339	-0.0596186239268	0.775954279979	-0.273121282137	0.182807899789	0.721394923088	-0.166816947099	1.01877565217	29.547899547	50.4147574901	40.399371775
21	7.96274986945	0.920953123442	0.174140958791	4.38742005232	-1.26661772974	7.57976282052	0.0991956457381	-0.587095793388	-0.610385141767	-0.104285912986	0.292071646879	-0.964745560929	0.0946352562813	0.772265266949	-0.448865898067	0.354346273525	-0.0366770421831	0.0362757574924	0.369835473979	-0.0981112331879	0.554212925345	18.0240411488	40.5288674548	47.8920242841
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23	7.80334595517	6.5807605339	1.36738481199	6.37215470917	0.428532409976	0.693891853631	0.0678130164081	0.588771909338	1.00016214358	-1.80259361876	0.500545006695	-1.42277188989	-1.28640467523	0.835581991396	-0.209454208814	0.592380051343	-0.214383244606	0.233701207751	0.423936891725	-0.118546410879	0.947049098389	21.6618581641	52.9202209477	41.2746255248
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28	7.42994155568	-1.64645991089	0.727895324988	6.57333008134	-2.21055350695	3.18675372065	0.091806065082	0.431204067444	0.758725918222	-0.146036409993	-0.137461511122	0.729002019203	-1.18677404822	-1.1813757889	0.0248776732276	0.587016974454	0.279204778665	-0.11819924477	0.701288268904	-0.0439091560277	0.511940639138	-3.40486515793	21.9947404869	13.2567701865
29	6.23699525628	0.118917113638	0.988439298612	3.36033097794	0.762924997617	6.1046110405	-0.116941653741	0.485649659714	0.339284024771	-0.131188090227	0.0159756914827	0.263576945023	-0.334002137553	-0.288211597718	0.100720709368	0.372651036541	0.0738309297381	-0.061591005619	0.323114502551	0.000362670654025	0.254714900496	7.73190590335	13.8173185362	11.6922834641
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32	5.9676712213	-1.26501108682	-1.5854191648	8.81618286757	0.344020185494	5.4806652815	-0.0210702208994	0.757035484746	0.0848119478844	-0.756207173563	0.0435293409522	0.658744292289	0.12250482294	-0.942192974014	-0.144878420825	0.692360199806	-0.0102276662032	0.0588758094734	0.600199621117	0.195383048972	0.573360259516	27.0208331492	39.7683525111	9.15676257375
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34	5.53881733984	-3.64422018545	-5.29113661128	8.2975329334	3.64057180697	5.15824992229	0.559690023198	-0.392946314923	1.73649322225	1.14343581817	-0.164068693418	-0.15188239306	-0.910313285201	1.13590341837	-0.472824282598	0.985461822917	-0.0711818677647	-0.088234368504	0.69964938371	-0.0694986474848	0.850195982726	32.2550517491	29.4746329458	50.7424019812
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39	5.83265451296	5.23740828999	5.95033027985	6.28624007056	4.54801866667	6.50706650808	1.05041292784	-0.400727465647	1.22975672167	0.453805222695	0.758692624061	-1.19923834863	-1.41051332367	1.319454677	-1.74949928113	1.01098285562	-0.442182188494	0.222479187063	0.894639080986	-0.143444391475	1.03737833414	45.0638039512	24.066666601	61.2590036595
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45	7.37638274876	0.476314525071	3.18716353379	3.83867759715	-1.6099341633	2.25664315017	1.12093065846	-1.05797011417	-2.6882441546	0.259866032459	0.288754755741	-0.537474997619	3.21349191637	-0.503563878795	-0.706306521281	1.59134925433	-0.153894501575	-0.380591452468	0.705933146673	0.127147758442	1.34776196365	1.77301998406	-4.20591120982	40.4217130004
46	0.846857233662	0.488503212875	-0.0600865405133	1.11249402751	1.24169077287	1.97163883626	0.828241047651	-0.528516196462	-2.57477260011	0.885450225321	0.202137437187	1.58266537713	1.64178468389	-0.758491450713	-0.608890497842	1.30601221252	-1.36702675036	-0.29624674008	0.903757737686	0.175619758028	1.34005703598	-9.16759676665	-3.80508793595	37.9339277728
47	2.15515256552	1.63113693089	-3.62128713475	5.77518042467	-2.13292451355	6.36051398453	0.688630717789	0.501107618782	-0.0733988291134	0.446645030116	-0.317577261793	0.765493271814	0.723533518551	-1.65850592738	-0.330223496275	0.604172295702	-0.268489000132	-0.0969601151712	1.14260624271	-0.109673939908	0.748257041601	-11.7113560502	10.0914148958	26.5437200492
48	6.81123638724	0.00302407191232	1.19199303997	6.28310697507	-1.58179974941	5.11201063011	0.507488767792	0.241333978947	-0.427875918707	-0.15220380593	-0.274176658591	0.0975837619943	1.10082467689	-0.210183998762	-0.224452739736	0.509957231144	-0.0491800657495	-0.0109129491251	0.601466868778	-0.157121721088	0.501938401634	0.27443230541	8.48389458646	26.8371750358
49	2.758393923	2.10840832222	-3.27870429943	4.11947119354	-0.901345979413	5.54168800921	-0.603416385715	1.60150086087	0.563301984113	-0.583450728636	0.522628922242	1.13241571358	1.40551691388	-1.37736385653	-0.0457967261579	0.953800553289	-0.33462733024	-0.379019480449	1.49037883258	-0.186963971689	1.03624225746	-17.1461374761	5.82085996907	19.847317119

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 19 through 35 )	A	A	19 - 35	1 - 17
2	2	chain 'A' and (resid 36 through 67 )	A	A	36 - 67	18 - 49
3	3	chain 'A' and (resid 68 through 83 )	A	A	68 - 83	50 - 65
4	4	chain 'A' and (resid 84 through 90 )	A	A	84 - 90	66 - 72
5	5	chain 'A' and (resid 91 through 109 )	A	A	91 - 109	73 - 91
6	6	chain 'A' and (resid 110 through 125 )	A	A	110 - 125	92 - 107
7	7	chain 'B' and (resid -2 through 17 )	B	B	-2 - 17	1 - 10
8	8	chain 'B' and (resid 18 through 35 )	B	B	18 - 35	11 - 28
9	9	chain 'B' and (resid 36 through 52 )	B	B	36 - 52	29 - 45
10	10	chain 'B' and (resid 53 through 67 )	B	B	53 - 67	46 - 60
11	11	chain 'B' and (resid 68 through 109 )	B	B	68 - 109	61 - 103
12	12	chain 'B' and (resid 110 through 123 )	B	B	110 - 123	104 - 118
13	13	chain 'C' and (resid 22 through 40 )	C	C	22 - 40	1 - 19
14	14	chain 'C' and (resid 41 through 52 )	C	C	41 - 52	20 - 31
15	15	chain 'C' and (resid 53 through 67 )	C	C	53 - 67	32 - 46
16	16	chain 'C' and (resid 68 through 83 )	C	C	68 - 83	47 - 63
17	17	chain 'C' and (resid 84 through 90 )	C	C	84 - 90	64 - 70
18	18	chain 'C' and (resid 91 through 109 )	C	C	91 - 109	71 - 89
19	19	chain 'C' and (resid 110 through 123 )	C	C	110 - 123	90 - 103
20	20	chain 'D' and (resid 18 through 35 )	D	D	18 - 35	1 - 18
21	21	chain 'D' and (resid 36 through 52 )	D	D	36 - 52	19 - 35
22	22	chain 'D' and (resid 53 through 67 )	D	D	53 - 67	36 - 50
23	23	chain 'D' and (resid 68 through 83 )	D	D	68 - 83	51 - 67
24	24	chain 'D' and (resid 84 through 90 )	D	D	84 - 90	68 - 74
25	25	chain 'D' and (resid 91 through 109 )	D	D	91 - 109	75 - 93
26	26	chain 'D' and (resid 110 through 125 )	D	D	110 - 125	94 - 109
27	27	chain 'E' and (resid 22 through 35 )	E	E	22 - 35	1 - 14
28	28	chain 'E' and (resid 36 through 83 )	E	E	36 - 83	15 - 63
29	29	chain 'E' and (resid 84 through 109 )	E	E	84 - 109	64 - 89
30	30	chain 'E' and (resid 110 through 125 )	E	E	110 - 125	90 - 105
31	31	chain 'F' and (resid 24 through 67 )	F	F	24 - 67	1 - 44
32	32	chain 'F' and (resid 68 through 90 )	F	F	68 - 90	45 - 68
33	33	chain 'F' and (resid 91 through 122 )	F	F	91 - 122	69 - 100
34	34	chain 'G' and (resid -3 through 15 )	G	G	-3 - 15	1 - 13
35	35	chain 'G' and (resid 16 through 35 )	G	G	16 - 35	14 - 33
36	36	chain 'G' and (resid 36 through 83 )	G	G	36 - 83	34 - 83
37	37	chain 'G' and (resid 84 through 109 )	G	G	84 - 109	84 - 109
38	38	chain 'G' and (resid 110 through 125 )	G	G	110 - 125	110 - 125
39	39	chain 'H' and (resid 22 through 35 )	H	H	22 - 35	1 - 14
40	40	chain 'H' and (resid 36 through 67 )	H	H	36 - 67	15 - 46
41	41	chain 'H' and (resid 68 through 90 )	H	H	68 - 90	47 - 69
42	42	chain 'H' and (resid 91 through 124 )	H	H	91 - 124	70 - 104
43	43	chain 'I' and (resid 28 through 35 )	I	I	28 - 35	1 - 8
44	44	chain 'I' and (resid 36 through 52 )	I	I	36 - 52	9 - 25
45	45	chain 'I' and (resid 53 through 67 )	I	I	53 - 67	26 - 40
46	46	chain 'I' and (resid 68 through 83 )	I	I	68 - 83	41 - 57
47	47	chain 'I' and (resid 84 through 95 )	I	I	84 - 95	58 - 69
48	48	chain 'I' and (resid 96 through 109 )	I	I	96 - 109	70 - 83
49	49	chain 'I' and (resid 110 through 122 )	I	I	110 - 122	84 - 96

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