PDB-3zpl: Crystal structure of Sco3205, a MarR family transcriptional regul...

ID or keywords:

Entry

Database: PDB / ID: 3zpl

Title

Crystal structure of Sco3205, a MarR family transcriptional regulator from Streptomyces coelicolor, in complex with DNA

Components

5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'
PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

Keywords

TRANSCRIPTION/DNA / TRANSCRIPTION-DNA COMPLEX / TRANSCRIPTION / WINGED HELIX MOTIF / PROTEIN-DNA COMPLEX

Function / homology

Function and homology information

response to stress / DNA-binding transcription factor activity / regulation of DNA-templated transcription
Similarity search - Function

Biological species

STREPTOMYCES COELICOLOR (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Stevenson, C.E.M. / Assaad, A. / Lawson, D.M.

Citation

Journal: Nucleic Acids Res. / Year: 2013
Title: Investigation of DNA Sequence Recognition by a Streptomycete Marr Family Transcriptional Regulator Through Surface Plasmon Resonance and X-Ray Crystallography.
Authors: Stevenson, C.E.M. / Assaad, A. / Chandra, G. / Le, T.B.K. / Greive, S.J. / Bibb, M.J. / Lawson, D.M.

History

Deposition	Feb 28, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 17, 2013	Provider: repository / Type: Initial release
Revision 1.1	Aug 21, 2013	Group: Database references
Revision 1.2	Feb 20, 2019	Group: Data collection / Other / Source and taxonomy Category: pdbx_database_proc / pdbx_database_status ...pdbx_database_proc / pdbx_database_status / pdbx_entity_src_syn / pdbx_seq_map_depositor_info / struct_biol Item: _pdbx_database_status.recvd_author_approval / _pdbx_entity_src_syn.ncbi_taxonomy_id ..._pdbx_database_status.recvd_author_approval / _pdbx_entity_src_syn.ncbi_taxonomy_id / _pdbx_entity_src_syn.organism_scientific / _pdbx_seq_map_depositor_info.one_letter_code / _pdbx_seq_map_depositor_info.one_letter_code_mod
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zp/3zpl ftp://data.pdbj.org/pub/pdb/validation_reports/zp/3zpl	HTTPS FTP

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Related structure data

Related structure data	3zmdS S: Starting model for refinement
Similar structure data	4pbz-d 5ex3-d 1b49-d 5aav-d 3oxf-2 2gpu-1 3mel-2 6zrd-1 2rdh-2 1r20-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) 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
Related items in Molecule of the Month	#67 - Jul 2005 TATA-Binding Protein similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #253 - Jan 2021 Expressome similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #135 - Mar 2011 Integrase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #227 - Nov 2018 Telomerase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #84 - Dec 2006 Transposase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #125 - May 2010 Parvoviruses similarity (1) #131 - Nov 2010 Inteins similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #23 - Nov 2001 DNA similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

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similarity (1)
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Deposited unit

A: PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

B: PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

C: 5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'

D: 5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'

E: PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

F: PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

G: 5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'

H: 5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'

hetero molecules

110 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

B: PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

C: 5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'

D: 5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'

hetero molecules

defined by author&software
55.3 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

F: PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR

G: 5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'

H: 5'-D(*AP*AP*AP*GP*AP*TP*TP*GP*AP*GP*AP*TP*CP*TP *CP*AP*AP*TP*CP*TP*TP*DT)-3'

defined by author&software
54.9 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	70.800, 70.800, 557.480
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	170
Space group name H-M	P6₅

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-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
1	1	PRO	PRO	ARG	ARG	A	A	5 - 163	19 - 177
2	1	PRO	PRO	ARG	ARG	B	B	5 - 163	19 - 177
1	2	PRO	PRO	LEU	LEU	A	A	5 - 162	19 - 176
2	2	PRO	PRO	LEU	LEU	E	E	5 - 162	19 - 176
1	3	TRP	TRP	ARG	ARG	A	A	7 - 163	21 - 177
2	3	TRP	TRP	ARG	ARG	F	F	7 - 163	21 - 177
1	4	PRO	PRO	LEU	LEU	B	B	5 - 162	19 - 176
2	4	PRO	PRO	LEU	LEU	E	E	5 - 162	19 - 176
1	5	TRP	TRP	ARG	ARG	B	B	7 - 163	21 - 177
2	5	TRP	TRP	ARG	ARG	F	F	7 - 163	21 - 177
1	6	DA	DA	DT	DT	C	C	1 - 22	1 - 22
2	6	DA	DA	DT	DT	D	D	1 - 22	1 - 22
1	7	DA	DA	DT	DT	C	C	1 - 22	1 - 22
2	7	DA	DA	DT	DT	G	G	1 - 22	1 - 22
1	8	DA	DA	DT	DT	C	C	1 - 22	1 - 22
2	8	DA	DA	DT	DT	H	H	1 - 22	1 - 22
1	9	DA	DA	DT	DT	D	D	1 - 22	1 - 22
2	9	DA	DA	DT	DT	G	G	1 - 22	1 - 22
1	10	DA	DA	DT	DT	D	D	1 - 22	1 - 22
2	10	DA	DA	DT	DT	H	H	1 - 22	1 - 22
1	11	TRP	TRP	LEU	LEU	E	E	7 - 162	21 - 176
2	11	TRP	TRP	LEU	LEU	F	F	7 - 162	21 - 176
1	12	DA	DA	DT	DT	G	G	1 - 22	1 - 22
2	12	DA	DA	DT	DT	H	H	1 - 22	1 - 22

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12

#1: Protein	PUTATIVE MARR-FAMILY TRANSCRIPTIONAL REPRESSOR / SCO3205 Mass: 20690.510 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: SYNTHETIC GENE WITH OPTIMISED CODON USAGE FOR E.COLI EXPRESSION. INCLUDES N-TERMINAL HIS-TAG OF SEQUENCE MHHHHHHENLYFQG APPENDED TO WILD-TYPE SEQUENCE. SEQUENCE NUMBERING IS RELATIVE TO THE WILD-TYPE SEQUENCE. Source: (gene. exp.) STREPTOMYCES COELICOLOR (bacteria) / Strain: M145 / Plasmid: PET21A-SCO3205 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 (DE3) / Variant (production host): PLYSS / References: UniProt: Q9KYU1
#2: DNA chain	5'-D(APAPAPGPAPTPTPGPAPGPAPTPCPTP CPAPAPTPCPTPTPDT)-3' / SYMMETRISED SCO3204 OPERATOR Mass: 6749.401 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 14 / Source method: isolated from a natural source / Formula: H₂O
Nonpolymer details	PHOSPHATE ION (PO4): PHOSPHATE WAS PRESENT IN THE GEL FILTRATION BUFFER
Sequence details	INCLUDES N-TERMINAL HIS-TAG OF SEQUENCE MHHHHHHENLYFQG APPENDED TO WILD-TYPE SEQUENCE.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.93 Å³/Da / Density % sol: 72.1 % / Description: NONE
Crystal grow	pH: 5.6 Details: 20-40% (V/V) MPD, 80-100 MM SODIUM ACETATE AND 50 MM MES PH 5.6

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

Diamond

/ Beamline: I24 / Wavelength: 0.978

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 11, 2011

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.978 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.671
1	1	K, H, -L	2	0.329

Reflection

Resolution: 2.8→69.68 Å / Num. obs: 37192 / % possible obs: 96 % / Observed criterion σ(I): 0 / Redundancy: 8.7 % / B_iso Wilson estimate: 80.9 Å² / R_merge(I) obs: 0.1 / Net I/σ(I): 13.7

Reflection shell

Resolution: 2.8→2.87 Å / Redundancy: 3 % / R_merge(I) obs: 0.37 / Mean I/σ(I) obs: 1.9 / % possible all: 78.2

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Processing

Software

Name	Version	Classification
REFMAC	5.7.0032	refinement
XDS		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3ZMD

3zmd

Resolution: 2.8→59.88 Å / Cor.coef. F_o:F_c: 0.94 / Cor.coef. F_o:F_c free: 0.931 / SU B: 18.712 / SU ML: 0.183 / Cross valid method: THROUGHOUT / ESU R: 0.098 / ESU R Free: 0.053 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19649	1848	5 %	RANDOM
R_work	0.17565	-	-	-
obs	0.17668	35209	95.97 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 60.9 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.54 Å²	0 Å²	0 Å²
2-	-	0.54 Å²	0 Å²
3-	-	-	-1.09 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→59.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4933	1792	20	14	6759

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.017	7058
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.02	5818
X-RAY DIFFRACTION	r_angle_refined_deg	1.351	1.722	9958
X-RAY DIFFRACTION	r_angle_other_deg	1.435	3	13303
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.59	5	626
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.533	21.391	230
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.398	15	812
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.479	15	69
X-RAY DIFFRACTION	r_chiral_restr	0.078	0.2	1030
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	6742
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	1611
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.311	2.852	2522
X-RAY DIFFRACTION	r_mcbond_other	1.311	2.852	2521
X-RAY DIFFRACTION	r_mcangle_it	2.078	4.278	3142
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.571	2.856	4536
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	8492	0.08
1	2	B	8492	0.08
2	1	A	8517	0.07
2	2	E	8517	0.07
3	1	A	8242	0.09
3	2	F	8242	0.09
4	1	B	8302	0.09
4	2	E	8302	0.09
5	1	B	8432	0.09
5	2	F	8432	0.09
6	1	C	1789	0.01
6	2	D	1789	0.01
7	1	C	1785	0.04
7	2	G	1785	0.04
8	1	C	1779	0.05
8	2	H	1779	0.05
9	1	D	1782	0.04
9	2	G	1782	0.04
10	1	D	1779	0.05
10	2	H	1779	0.05
11	1	E	8123	0.1
11	2	F	8123	0.1
12	1	G	1787	0.03
12	2	H	1787	0.03

LS refinement shell

Resolution: 2.8→2.873 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.401	103	-
R_work	0.3	2094	-
obs	-	-	77.99 %

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	0.1754	-0.6235	0.7529	5.5792	-5.7356	6.0368	-0.1306	-0.1543	-0.0457	-0.307	-0.013	-0.1628	0.198	-0.225	0.1436	0.3532	0.0385	0.1381	0.4447	-0.0063	0.2782	24.4568	20.1395	22.8163
2	2.8909	-1.4891	-2.218	1.8715	1.098	2.1427	0.1157	0.1073	0.2263	-0.1607	-0.1197	-0.252	-0.1058	0.0832	0.004	0.3906	-0.0115	0.1157	0.3359	-0.0116	0.2148	37.8669	20.2992	-4.5309
3	2.0906	0.0172	2.3808	5.1349	2.2421	12.5298	-0.2731	-0.0257	-0.1713	0.2174	0.4678	0.1331	0.2106	0.7542	-0.1947	0.2259	0.1062	0.1273	0.1806	0.0983	0.1795	35.0838	10.358	-5.3081
4	23.8076	-3.4695	-1.4484	0.7539	0.0503	1.3153	0.1836	-0.2343	-0.1434	-0.2417	0.0681	0.2244	-0.4661	0.1661	-0.2516	0.5525	-0.0355	-0.0546	0.2913	0.0874	0.242	36.9882	17.039	-17.1305
5	2.8673	-2.1652	-1.27	2.7414	0.2534	1.1692	0.2376	0.0177	0.1713	0.068	-0.2177	-0.3973	-0.1802	0.2518	-0.0199	0.4143	-0.0763	0.0551	0.3584	-0.0162	0.2866	43.7361	17.3044	-11.918
6	2.9868	-0.3257	1.4451	0.1098	0.3153	4.2303	0.0138	-0.3955	-0.0594	0.0052	0.0571	-0.0565	0.0944	0.0419	-0.0709	0.2987	0.0067	0.1302	0.4957	-0.0141	0.3674	38.8658	19.262	10.7476
7	13.943	4.2505	-1.178	2.3579	2.1779	6.1867	0.183	0.0103	0.1189	0.0035	0.0635	-0.0223	-0.1698	0.1147	-0.2465	0.3925	0.0384	0.0894	0.4255	-0.0912	0.4362	46.1153	27.4585	4.2438
8	10.8867	0.247	0.412	1.2587	1.6317	2.1831	0.1629	-0.2565	0.0317	0.1565	-0.0662	0.0386	0.0908	-0.033	-0.0967	0.3923	0.0001	0.17	0.3059	-0.0331	0.2679	26.0065	12.4541	8.2293
9	4.516	-0.1183	-2.7395	1.0543	1.209	4.9906	0.0665	-0.3425	0.3007	-0.0731	-0.0627	0.2209	-0.0105	-0.1921	-0.0038	0.2817	0.0583	0.053	0.2342	-0.0036	0.1975	11.5134	25.0221	8.9971
10	0.7478	1.4592	-0.8874	2.9681	-1.25	4.1873	0.1473	-0.146	0.1498	0.3532	-0.3196	0.4645	0.0087	-0.4969	0.1724	0.3264	0.0813	0.0369	0.2948	0.0197	0.4276	4.028	22.3311	3.9063
11	4.2093	-1.3317	2.3039	3.7341	-2.4434	3.3847	0.0474	-0.5717	-0.2275	-0.0556	0.1611	0.0826	0.2765	-0.2383	-0.2085	0.3186	0.0485	0.0744	0.3659	-0.104	0.1234	15.5516	13.7028	16.9703
12	4.4264	-0.8744	1.9981	2.7112	-0.6939	2.7506	0.0456	-0.0721	0.6034	-0.1188	-0.2963	-0.1821	-0.0707	0.1533	0.2507	0.3914	0.0188	0.1711	0.3462	-0.045	0.3013	28.8959	30.3359	12.8643
13	12.2875	4.6324	-3.7349	4.7082	0.3575	2.2134	0.1054	-0.5324	-0.3953	0.3176	-0.215	-0.3226	0.1835	0.1042	0.1096	0.385	0.1126	0.1077	0.2023	-0.02	0.2884	36.9645	-4.495	-7.3048
14	7.706	-2.1501	0.7637	4.7808	0.6533	0.2558	0.2933	0.4527	-0.1169	-0.3894	-0.3742	0.3942	-0.0305	-0.0027	0.0809	0.3328	0.1145	0.0843	0.187	-0.0035	0.1059	19.651	14.3484	-9.003
15	20.5468	-7.7261	-6.7183	4.5871	5.1677	6.3878	0.0208	0.5931	-0.238	-0.2254	-0.3756	0.3132	-0.2824	-0.4979	0.3547	0.4579	0.0768	0.0516	0.1784	0.164	0.3286	3.8303	35.3053	-8.782
16	6.7885	-5.0847	-1.8306	6.008	1.3259	1.4816	-0.0598	0.2277	0.2125	-0.0094	0.2249	0.0335	0.0084	0.1297	-0.1651	0.3021	0.0889	0.0532	0.1757	0.0493	0.2018	9.5984	30.6567	-7.4421
17	8.8511	-0.9296	2.3814	2.3873	2.038	2.9278	0.1372	0.1289	-0.4328	0.2501	0.0053	0.0253	0.2921	0.057	-0.1425	0.3476	0.0714	0.1666	0.1508	-0.0167	0.1362	24.3585	7.9649	-6.7852
18	23.4254	-5.3597	-5.0844	3.7694	0.6561	3.9012	0.1649	0.3764	-0.2233	-0.327	-0.3573	0.0679	0.1367	-0.0404	0.1924	0.3748	0.0031	0.0703	0.1469	-0.0037	0.2713	35.9091	-7.3771	-13.2361
19	4.5534	2.5107	-4.9327	7.579	2.5807	9.8818	0.2112	0.0798	0.477	-0.0135	0.168	0.4474	-0.3392	0.0236	-0.3792	0.4703	0.0836	0.0785	0.29	-0.0224	0.1872	10.9322	24.6264	25.3155
20	0.9462	-1.7119	-0.5309	4.9626	-0.8683	2.1006	-0.0975	-0.1257	-0.077	0.2775	-0.125	-0.042	-0.0626	0.3555	0.2225	0.2616	-0.0545	0.1312	0.4172	-0.1301	0.29	16.9062	31.6712	46.2665
21	0.6664	-1.3864	-0.0815	5.1724	-0.2262	4.6388	0.0951	0.1481	0.2176	0.1048	0.0322	-0.045	-0.5214	0.0158	-0.1273	0.3208	-0.0279	0.1323	0.3349	-0.0388	0.2308	0.5133	36.2899	57.9385
22	2.4031	-0.9458	-2.2697	3.2416	-1.9337	10.3413	0.1546	0.1218	0.317	-0.1654	0.0195	0.3405	0.1268	-0.1251	-0.1741	0.1431	-0.044	0.0643	0.3078	-0.0804	0.2278	-0.247	27.9043	58.6082
23	0.7031	0.3011	0.8575	2.8413	1.9756	4.1769	0.1995	-0.0454	0.3374	0.0365	-0.0155	0.1917	-0.3214	-0.0314	-0.184	0.4055	-0.0216	0.1777	0.2505	-0.0329	0.3645	-2.7849	36.9472	64.1585
24	0.3408	-0.3551	0.2961	2.1634	-1.038	2.7679	0.1394	0.0025	0.2299	-0.2117	0.0209	0.2874	-0.2037	0.022	-0.1603	0.4712	0.0182	0.1626	0.4268	-0.1107	0.3659	5.5812	37.2751	40.8446
25	2.7541	4.9977	3.2532	13.9933	8.8452	5.6596	0.1527	-0.6382	0.4272	-0.3596	-0.4776	0.5446	-0.3708	-0.2841	0.3249	0.6998	-0.1062	0.2079	0.6431	-0.1078	0.3323	6.0178	43.9145	45.9641
26	6.351	-2.757	-0.2567	3.2114	-0.5962	0.3806	0.137	-0.1831	-0.3236	-0.2289	-0.0661	0.0445	0.0307	0.1494	-0.0709	0.3067	-0.0196	0.0938	0.4474	-0.0362	0.1554	15.7811	17.4424	40.0153
27	0.5008	-1.28	1.3205	8.7189	1.2522	7.7747	0.2612	0.0161	-0.0394	-0.3878	-0.2858	0.0209	0.64	0.1239	0.0246	0.2371	-0.1019	0.0679	0.5481	-0.0251	0.2919	21.8064	12.0135	46.976
28	16.5658	5.0492	14.3001	3.1884	4.7343	12.4665	0.3407	0.361	-0.6106	-0.1622	0.1413	-0.4625	0.2422	0.3671	-0.4821	0.3108	0.0705	0.1547	0.4637	0.0616	0.3349	28.6492	8.7834	41.0764
29	2.3156	1.0672	-0.6497	1.3846	-0.322	1.3974	0.1157	-0.172	-0.0579	-0.1987	-0.0627	-0.0255	-0.1211	0.027	-0.053	0.3749	0.005	0.0994	0.3894	-0.0249	0.2188	11.5443	27.8878	31.9705
30	6.0761	9.8559	-9.7743	18.08	-14.8896	16.1769	0.1829	-0.0961	-0.2327	0.3356	-0.1595	-1.318	-0.2528	0.1026	-0.0235	0.2921	-0.1409	0.0676	0.6743	-0.1042	0.5679	28.0113	29.7274	49.2828
31	6.3884	1.2391	-2.176	4.0992	1.2567	1.473	-0.0141	-0.1766	-0.1024	-0.1967	-0.0931	0.1808	-0.0734	0.0423	0.1072	0.1796	0.0113	0.0509	0.2905	-0.0255	0.1965	-10.695	18.0083	58.5654
32	13.3412	5.686	-5.3868	4.7446	0.1584	9.069	-0.6004	-0.3249	-0.658	-0.5497	0.0114	-0.8015	0.2538	0.0836	0.5891	0.2116	0.0442	0.1102	0.2903	-0.0389	0.3534	11.7163	15.6831	55.4702
33	9.7073	-3.5444	-2.6775	7.3729	-2.7017	10.3495	-0.8122	-1.6467	-0.4102	0.7384	0.678	0.0373	0.6614	0.4111	0.1343	0.2256	0.035	0.0105	0.5558	-0.069	0.3643	32.5906	16.0427	60.3873
34	4.6314	9.8055	4.2307	23.0864	1.314	30.54	-1.0149	0.027	-0.2552	-1.5543	0.7468	-0.7974	-3.7289	-1.1725	0.2681	0.5491	0.0267	0.0567	0.6611	-0.167	0.5203	37.4688	19.4265	55.8568
35	6.8099	0.7027	-0.7438	1.3104	-0.2824	2.8033	-0.0125	-0.1208	-0.4233	0.0378	0.0279	0.1054	0.1613	0.2089	-0.0154	0.0843	0.0299	0.0475	0.2813	-0.0583	0.2064	10.1972	15.8545	58.3521
36	4.6964	-6.7505	-8.227	28.2092	7.3992	15.5293	-0.6011	-0.1726	-0.1103	3.1877	0.1592	-0.7208	0.323	0.4049	0.4419	0.4386	-0.0925	-0.1865	0.4251	-0.0926	0.4138	-16.977	17.8108	62.5499

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	5 - 19
2	X-RAY DIFFRACTION	2	A	20 - 66
3	X-RAY DIFFRACTION	3	A	67 - 80
4	X-RAY DIFFRACTION	4	A	81 - 89
5	X-RAY DIFFRACTION	5	A	90 - 123
6	X-RAY DIFFRACTION	6	A	124 - 163
7	X-RAY DIFFRACTION	7	B	5 - 18
8	X-RAY DIFFRACTION	8	B	19 - 43
9	X-RAY DIFFRACTION	9	B	44 - 76
10	X-RAY DIFFRACTION	10	B	77 - 100
11	X-RAY DIFFRACTION	11	B	101 - 129
12	X-RAY DIFFRACTION	12	B	130 - 163
13	X-RAY DIFFRACTION	13	C	1 - 6
14	X-RAY DIFFRACTION	14	C	7 - 16
15	X-RAY DIFFRACTION	15	C	17 - 22
16	X-RAY DIFFRACTION	16	D	1 - 10
17	X-RAY DIFFRACTION	17	D	11 - 17
18	X-RAY DIFFRACTION	18	D	18 - 22
19	X-RAY DIFFRACTION	19	E	2 - 16
20	X-RAY DIFFRACTION	20	E	17 - 34
21	X-RAY DIFFRACTION	21	E	35 - 66
22	X-RAY DIFFRACTION	22	E	67 - 85
23	X-RAY DIFFRACTION	23	E	86 - 119
24	X-RAY DIFFRACTION	24	E	120 - 163
25	X-RAY DIFFRACTION	25	F	7 - 21
26	X-RAY DIFFRACTION	26	F	22 - 67
27	X-RAY DIFFRACTION	27	F	68 - 92
28	X-RAY DIFFRACTION	28	F	93 - 111
29	X-RAY DIFFRACTION	29	F	112 - 151
30	X-RAY DIFFRACTION	30	F	152 - 163
31	X-RAY DIFFRACTION	31	G	1 - 9
32	X-RAY DIFFRACTION	32	G	10 - 14
33	X-RAY DIFFRACTION	33	G	15 - 22
34	X-RAY DIFFRACTION	34	H	1 - 5
35	X-RAY DIFFRACTION	35	H	6 - 17
36	X-RAY DIFFRACTION	36	H	18 - 22

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