PDB-6uub: E. coli sigma-S transcription initiation complex with a mismatchi...

ID or keywords:

Entry

Database: PDB / ID: 6uub

Title

E. coli sigma-S transcription initiation complex with a mismatching UTP ("Fresh" crystal soaked with UTP for 2 hours)

Components

(DNA-directed RNA polymerase subunit ...) x 4
(Synthetic DNA 50-MER (promoter ...) x 2
RNA polymerase sigma factor RpoS

Keywords

TRANSCRIPTION / TRANSFERASE/DNA / Transcription initiation / RNA polymerase / DNA promoter / transcription bubble / de novo RNA synthesis / DNA scrunching / sigma-S factor / TRANSFERASE-DNA complex

Function / homology

Function and homology information

sigma factor antagonist complex / RNA polymerase complex / response to stress / submerged biofilm formation / cellular response to cell envelope stress / regulation of DNA-templated transcription initiation / sigma factor activity / bacterial-type flagellum assembly / bacterial-type RNA polymerase core enzyme binding / cytosolic DNA-directed RNA polymerase complex ...
Similarity search - Function

RNA polymerase sigma factor RpoS / Sigma-70 factors family signature 1. / : / RNA polymerase sigma-70 region 1.2 / Sigma-70 factor, region 1.2 / RNA polymerase sigma-70 region 3 / Sigma-70 region 3 / Sigma-70 factors family signature 2. / RNA polymerase sigma-70 / RNA polymerase sigma-70 region 4 ...RNA polymerase sigma factor RpoS / Sigma-70 factors family signature 1. / : / RNA polymerase sigma-70 region 1.2 / Sigma-70 factor, region 1.2 / RNA polymerase sigma-70 region 3 / Sigma-70 region 3 / Sigma-70 factors family signature 2. / RNA polymerase sigma-70 / RNA polymerase sigma-70 region 4 / Sigma-70, region 4 / RNA polymerase sigma-70 region 2 / RNA polymerase sigma-70 like domain / Sigma-70 region 2 / RNA polymerase sigma factor, region 2 / RNA polymerase sigma factor, region 3/4-like / DNA-directed RNA polymerase, omega subunit / DNA-directed RNA polymerase, subunit beta-prime, bacterial type / DNA-directed RNA polymerase, beta subunit, external 1 domain superfamily / DNA-directed RNA polymerase, beta subunit, external 1 domain / RNA polymerase beta subunit external 1 domain / RNA polymerase, alpha subunit, C-terminal / Bacterial RNA polymerase, alpha chain C terminal domain / DNA-directed RNA polymerase beta subunit, bacterial-type / DNA-directed RNA polymerase, alpha subunit / DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb6 / RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 superfamily / RPB6/omega subunit-like superfamily / DNA-directed RNA polymerase, insert domain / DNA-directed RNA polymerase, RpoA/D/Rpb3-type / RNA polymerase Rpb3/RpoA insert domain / RNA polymerase Rpb3/Rpb11 dimerisation domain / RNA polymerases D / RNA polymerase Rpb1, clamp domain superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / RNA polymerase, alpha subunit / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 4 / RNA polymerase Rpb1, domain 2 / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 4 / DNA-directed RNA polymerase, insert domain superfamily / RNA polymerase, N-terminal / RNA polymerase Rpb2, domain 2 / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase Rpb2, domain 2 / RNA polymerase I subunit A N-terminus / RNA polymerase, RBP11-like subunit / RNA polymerase, beta subunit, conserved site / RNA polymerase Rpb2, domain 7 / RNA polymerase Rpb2, domain 3 / RNA polymerase Rpb2, OB-fold / RNA polymerase Rpb2, domain 7 / RNA polymerase Rpb2, domain 3 / RNA polymerases beta chain signature. / DNA-directed RNA polymerase, subunit 2, hybrid-binding domain / DNA-directed RNA polymerase, subunit 2 / DNA-directed RNA polymerase, subunit 2, hybrid-binding domain superfamily / RNA polymerase Rpb2, domain 6 / Winged helix-like DNA-binding domain superfamily
Similarity search - Domain/homology

Biological species

Escherichia coli (E. coli)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.955 Å

Authors

Zuo, Y. / De, S. / Steitz, T.A.

Funding support

United States, 2items

Citation

Journal: Iscience / Year: 2020
Title: Structural Insights into Transcription Initiation from De Novo RNA Synthesis to Transitioning into Elongation.
Authors: Zuo, Y. / De, S. / Feng, Y. / Steitz, T.A.

History

Deposition	Oct 30, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 26, 2020	Provider: repository / Type: Initial release
Revision 1.1	Sep 2, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6uub.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb6uub.ent.gz		Display	PDB format
PDBx/mmJSON format	6uub.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6uub_validation.pdf.gz	341.9 KB	Display	wwPDB validaton report
Full document	6uub_full_validation.pdf.gz	341.8 KB	Display
Data in XML	6uub_validation.xml.gz	1.5 KB	Display
Data in CIF	6uub_validation.cif.gz	33.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uu/6uub ftp://data.pdbj.org/pub/pdb/validation_reports/uu/6uub	HTTPS FTP

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Related structure data

Related structure data	6utvC 6utwC 6utxC 6utyC 6utzC 6uu0C 6uu1C 6uu2C 6uu3C 6uu4C 6uu5C 6uu6C 6uu7C 6uu8C 6uu9C 6uuaC 6uucC 5iplS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6uu6-d 6uu2-d 6utx-d 6utz-d 5ipn-d 6uu0-d 6utv-d 6utw-d 6uty-d 6uu4-d 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	#253 - Jan 2021 Expressome similarity (14) #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) #48 - Dec 2003 Catabolite Activator Protein similarity (26) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #181 - Jan 2015 Cascade and CRISPR 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) #40 - Apr 2003 RNA Polymerase similarity (2) #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) #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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Deposited unit

AAA: DNA-directed RNA polymerase subunit alpha

BBB: DNA-directed RNA polymerase subunit alpha

CCC: DNA-directed RNA polymerase subunit beta

DDD: DNA-directed RNA polymerase subunit beta'

EEE: DNA-directed RNA polymerase subunit omega

FFF: RNA polymerase sigma factor RpoS

111: Synthetic DNA 50-MER (promoter non-template strand)

222: Synthetic DNA 50-MER (promoter template strand)

hetero molecules

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

1

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	132.942, 154.992, 233.253
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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DNA-directed RNA polymerase subunit ... , 4 types, 5 molecules AAABBBCCCDDDEEE

#1: Protein	DNA-directed RNA polymerase subunit alpha / RNAP subunit alpha / RNA polymerase subunit alpha / Transcriptase subunit alpha Mass: 26899.572 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: rpoA, pez, phs, sez, b3295, JW3257 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0A7Z4, DNA-directed RNA polymerase
#2: Protein	DNA-directed RNA polymerase subunit beta / RNAP subunit beta / RNA polymerase subunit beta / Transcriptase subunit beta Mass: 150820.875 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: rpoB, Z5560, ECs4910 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0A8V4, DNA-directed RNA polymerase
#3: Protein	DNA-directed RNA polymerase subunit beta' / RNAP subunit beta' / RNA polymerase subunit beta' / Transcriptase subunit beta' Mass: 155366.781 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: rpoC, tabB, b3988, JW3951 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0A8T7, DNA-directed RNA polymerase
#4: Protein	DNA-directed RNA polymerase subunit omega / RNAP omega subunit / RNA polymerase omega subunit / Transcriptase subunit omega Mass: 10118.352 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: rpoZ, b3649, JW3624 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0A800, DNA-directed RNA polymerase

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Protein , 1 types, 1 molecules FFF

#5: Protein	RNA polymerase sigma factor RpoS / Sigma S / Sigma-38 Mass: 38777.602 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (strain K12) (bacteria) Strain: K12 / Gene: rpoS, appR, katF, nur, otsX, sigS, b2741, JW5437 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P13445

#5: Protein

RNA polymerase sigma factor RpoS / Sigma S / Sigma-38

Mass: 38777.602 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: rpoS, appR, katF, nur, otsX, sigS, b2741, JW5437 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P13445

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Synthetic DNA 50-MER (promoter ... , 2 types, 2 molecules 111222

#6: DNA chain	Synthetic DNA 50-MER (promoter non-template strand) Mass: 15313.812 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#7: DNA chain	Synthetic DNA 50-MER (promoter template strand) Mass: 15562.970 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 3 types, 5 molecules

#8: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#9: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#10: Chemical	ChemComp-UTP / URIDINE 5'-TRIPHOSPHATE Mass: 484.141 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₉H₁₅N₂O₁₅P₃ / Comment: UTP*YM

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Details

Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.73 Å³/Da / Density % sol: 54.98 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: PEG3350, sodium chloride, HEPES / Temp details: Room temperature

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97918 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jun 9, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97918 Å / Relative weight: 1
Reflection	Resolution: 3.95→38.9 Å / Num. obs: 42501 / % possible obs: 99.1 % / Redundancy: 5 % / CC_1/2: 0.999 / Net I/σ(I): 9.8
Reflection shell	Resolution: 3.95→4.19 Å / Redundancy: 4.5 % / Num. unique obs: 6537 / CC_1/2: 0.146 / % possible all: 95.9

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0257	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5IPL

5ipl

Resolution: 3.955→38.9 Å / Cor.coef. F_o:F_c: 0.93 / Cor.coef. F_o:F_c free: 0.884 / SU B: 436.33 / SU ML: 2.278 / Cross valid method: FREE R-VALUE / ESU R Free: 1.284
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.3746	2024	4.798 %
R_work	0.3028	-	-
all	0.306	-	-
obs	-	42180	98.374 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 281.672 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.951 Å²	0 Å²	0 Å²
2-	-	1.606 Å²	0 Å²
3-	-	-	-0.655 Å²

Refinement step

Cycle: LAST / Resolution: 3.955→38.9 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27482	1356	33	0	28871

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.013	29434
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	27537
X-RAY DIFFRACTION	r_angle_refined_deg	1.181	1.618	40044
X-RAY DIFFRACTION	r_angle_other_deg	0.509	1.618	63832
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.458	5	3497
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	20.215	21.758	1576
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.059	15	5157
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.926	15	261
X-RAY DIFFRACTION	r_chiral_restr	0.044	0.2	3859
X-RAY DIFFRACTION	r_gen_planes_refined	0.05	0.02	32068
X-RAY DIFFRACTION	r_gen_planes_other	0.046	0.02	6024
X-RAY DIFFRACTION	r_nbd_refined	0.21	0.3	6440
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.213	0.3	28891
X-RAY DIFFRACTION	r_nbtor_refined	0.162	0.5	2941
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.233	0.5	1001
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.128	0.5	37
X-RAY DIFFRACTION	r_metal_ion_refined	0.026	0.5	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.388	0.3	32
X-RAY DIFFRACTION	r_nbd_other	0.378	0.3	97
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.272	0.5	7
X-RAY DIFFRACTION	r_mcbond_it	10.625	23.379	14009
X-RAY DIFFRACTION	r_mcbond_other	10.624	23.379	14008
X-RAY DIFFRACTION	r_mcangle_it	18.01	39.42	17499
X-RAY DIFFRACTION	r_mcangle_other	18.01	39.42	17500
X-RAY DIFFRACTION	r_scbond_it	7.896	24.116	15425
X-RAY DIFFRACTION	r_scbond_other	7.896	24.117	15426
X-RAY DIFFRACTION	r_scangle_it	14.119	40.572	22545
X-RAY DIFFRACTION	r_scangle_other	14.119	40.574	22546
X-RAY DIFFRACTION	r_lrange_it	32.149	330.688	105381
X-RAY DIFFRACTION	r_lrange_other	32.149	330.687	105382
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.113	0.05	6405

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 (%)
3.955-4.057	0.66	132	0.626	2714	X-RAY DIFFRACTION	91.5701
4.057-4.167	0.568	153	0.555	2879	X-RAY DIFFRACTION	99.9012
4.167-4.286	0.479	145	0.477	2761	X-RAY DIFFRACTION	99.9656
4.286-4.416	0.378	139	0.43	2717	X-RAY DIFFRACTION	99.8601
4.416-4.559	0.444	131	0.396	2646	X-RAY DIFFRACTION	99.7486
4.559-4.717	0.424	143	0.367	2525	X-RAY DIFFRACTION	99.478
4.717-4.893	0.408	110	0.369	2457	X-RAY DIFFRACTION	99.1886
4.893-5.089	0.439	140	0.352	2351	X-RAY DIFFRACTION	99.2035
5.089-5.312	0.372	112	0.345	2282	X-RAY DIFFRACTION	99.5426
5.312-5.566	0.423	98	0.349	2185	X-RAY DIFFRACTION	99.5205
5.566-5.861	0.394	89	0.319	2094	X-RAY DIFFRACTION	98.823
5.861-6.208	0.392	105	0.332	1987	X-RAY DIFFRACTION	99.3824
6.208-6.625	0.443	74	0.32	1876	X-RAY DIFFRACTION	99.4898
6.625-7.14	0.397	98	0.282	1729	X-RAY DIFFRACTION	99.3475
7.14-7.796	0.365	87	0.222	1618	X-RAY DIFFRACTION	99.1856
7.796-8.675	0.317	80	0.214	1444	X-RAY DIFFRACTION	97.5048
8.675-9.94	0.285	64	0.189	1295	X-RAY DIFFRACTION	97.2799
9.94-11.99	0.232	43	0.175	1112	X-RAY DIFFRACTION	95.297
11.99-16.241	0.346	50	0.225	886	X-RAY DIFFRACTION	95.9016
16.241-38.9	0.382	31	0.366	598	X-RAY DIFFRACTION	96.0305

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	5.5559	0.8789	-0.6597	1.8581	-1.0085	2.4777	0.1781	-1.4049	0.5275	0.3326	-0.0702	-0.2127	0.0416	0.5341	-0.108	1.6632	0.1712	-0.0145	0.5127	-0.284	0.3601	41.67	-4.906	4.483
2	3.6615	-0.7369	-0.0191	3.4255	0.9979	2.6083	0.1796	1.139	0.0084	-0.4008	0.0996	0.4316	0.1094	-1.0601	-0.2792	1.7262	-0.0805	0.2044	1.0204	0.4532	0.8912	18.326	-1.303	-40.785
3	4.6308	-0.3057	-0.4237	2.6596	1.2116	2.7757	0.215	0.7564	0.4561	0.1811	0.1075	-0.2806	0.1333	0.0295	-0.3225	1.902	-0.0958	0.0828	0.2235	0.3149	0.9651	55.147	1.823	-57.961
4	6.5178	1.8269	-3.5987	4.2524	0.8922	3.1159	-0.2294	0.3677	0.9333	-0.2031	0.4661	0.3826	0.0117	-0.0279	-0.2368	1.4679	0.3166	-0.0515	0.5648	0.0703	0.9563	71.579	-30.469	-29.927
5	5.7268	-1.7367	0.0246	3.0109	-1.6768	1.5735	0.5215	-0.3296	0.7444	-0.4241	-0.3547	-0.1721	-0.4577	0.7653	-0.1668	1.9906	-0.0785	0.2169	0.8882	-0.0878	1.511	51.363	31.069	-18.874
6	11.4254	-2.5189	2.1258	0.592	-0.5118	1.8783	-0.0666	0.1325	-0.5154	0.0058	0.0054	0.0983	-0.821	0.666	0.0612	1.9003	-0.0965	0.1355	0.5832	-0.4064	1.6096	34.887	31.248	10.911
7	4.8756	1.7616	4.5331	2.0637	2.4602	11.5564	-0.1579	-0.3128	0.0897	0.2662	0.4253	0.1325	0.3918	-0.0343	-0.2673	1.3292	-0.0755	0.1791	1.6544	0.1427	1.5652	-28.659	-2.792	2.296
8	4.9497	-2.6583	-0.471	1.9668	0.6161	0.5805	0.1289	-0.0838	0.3936	0.298	-0.045	-0.1508	0.2541	0.5921	-0.0838	1.625	-0.0584	0.0892	1.4528	-0.1177	1.2619	87.538	1.613	-52.541
9	3.9408	-1.725	3.8015	3.1032	2.15	10.2861	0.0199	-0.6855	0.158	-0.0851	-0.1729	-0.2472	-0.3375	-0.848	0.153	1.3716	-0.0557	0.1227	1.3749	-0.1668	1.5424	77.063	21.117	-29.726
10	0.1508	0.0632	-0.7135	2.3503	-0.649	3.6343	0.1614	-0.1416	0.1044	0.1599	0.1874	1.2498	-0.3359	0.5831	-0.3489	1.788	0.0044	0.1401	1.3432	0.11	2.1641	35.419	49.11	-43.351
11	4.6309	1.5764	-0.7388	2.4224	1.6215	2.7885	0.6644	-1.9418	-0.0775	-0.4388	-0.2713	-0.7398	-0.3489	1.4859	-0.393	1.9952	-0.0852	-0.0208	1.6964	0.0219	1.5439	79.204	2.433	-16.844
12	5.3775	-0.8714	0.1132	4.1876	-1.2387	2.4725	0.4171	-0.1879	-1.6465	0.5029	-0.9084	-0.3402	0.205	-0.3164	0.4913	2.3596	0.0751	0.0703	0.4485	0.0752	1.1423	74.358	-63.123	-30.672
13	0.5735	1.1077	-0.2325	2.815	-0.2109	0.1854	0.1768	-0.6127	-0.2034	0.8446	-0.1853	-0.9012	0.1393	0.6241	0.0085	2.3183	-0.0747	-0.256	2.5238	-0.0616	2.0085	73.445	26.394	14.451
14	8.0423	2.0126	2.8261	2.2486	-0.3791	4.7256	-0.0542	-0.3795	0.4736	0.0201	0.2413	0.1261	-0.2576	-0.6835	-0.1871	1.5904	0.2993	0.1658	0.9879	-0.1965	1.4552	0.536	18.037	6.459
15	1.7479	0.3826	-0.2158	0.1095	-0.04	0.0359	-0.0861	1.0495	0.3379	0.1522	0.1271	0.1411	0.1426	-0.0876	-0.041	2.1923	0.063	-0.068	1.7776	-0.021	1.7326	28.982	-48.282	-53.798
16	3.5219	-2.2453	1.5067	4.1577	-0.2218	1.3339	0.6181	0.2326	-1.778	-0.9616	-0.2555	0.3353	0.2798	0.2752	-0.3626	2.0587	-0.0506	0.3759	0.1536	0.151	1.9552	24.412	-29.579	-1.571
17	5.132	0.4775	-0.1781	0.3511	-0.9991	3.6807	-0.2575	0.5387	0.2976	-0.0587	0.045	0.1395	0.2448	-0.3494	0.2125	1.5275	-0.1605	0.0614	1.106	0.1509	1.0108	-3.035	-7.674	-12.215
18	0.6439	0.5698	0.4856	1.1097	-0.7378	3.3146	-0.0699	-0.0702	0.1072	0.1716	-0.0908	-0.1686	0.7551	-0.032	0.1608	2.781	-0.1029	-0.0139	1.8953	-0.0552	2.233	28.26	-53.312	-29.858
19	2.4049	1.186	-5.561	1.1084	-3.0859	13.8522	0.1219	-1.3458	0.4022	-0.1499	0.0974	-0.1808	0.9775	3.0122	-0.2192	2.1079	0.2217	-0.0038	2.0387	-0.565	2.1956	44.187	3.5	-25.84
20	1.318	0.3475	2.4175	5.2451	0.6654	14.4796	0.318	0.4153	0.4846	0.165	-1.466	1.0712	0.1318	0.9571	1.148	1.473	-0.3194	0.2312	1.3074	-0.1502	1.8596	83.336	27.066	-51.172
21	6.8965	-1.5833	-5.1094	6.1462	2.9168	4.4125	-0.1963	1.0671	-1.0196	-0.2788	0.1273	-1.0784	0.289	-0.9074	0.0691	2.0278	0.0159	-0.1583	1.532	0.4706	1.4405	50.813	-23.565	-46.567

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	CCC	1 - 28
2	X-RAY DIFFRACTION	1	ALL	CCC	146 - 152
3	X-RAY DIFFRACTION	1	ALL	CCC	445 - 455
4	X-RAY DIFFRACTION	1	ALL	CCC	517 - 832
5	X-RAY DIFFRACTION	1	ALL	CCC	1056 - 1241
6	X-RAY DIFFRACTION	1	ALL	DDD	767 - 790
7	X-RAY DIFFRACTION	1	ALL	DDD	1504
8	X-RAY DIFFRACTION	1	ALL	333	501
9	X-RAY DIFFRACTION	2	ALL	CCC	1242 - 1321
10	X-RAY DIFFRACTION	2	ALL	DDD	343 - 500
11	X-RAY DIFFRACTION	2	ALL	DDD	791 - 943
12	X-RAY DIFFRACTION	2	ALL	DDD	1129 - 1153
13	X-RAY DIFFRACTION	2	ALL	DDD	1213 - 1317
14	X-RAY DIFFRACTION	2	ALL	DDD	1345 - 1376
15	X-RAY DIFFRACTION	2	ALL	DDD	1502 - 1503
16	X-RAY DIFFRACTION	2	ALL	EEE	2 - 91
17	X-RAY DIFFRACTION	3	ALL	CCC	1322 - 1342
18	X-RAY DIFFRACTION	3	ALL	DDD	1 - 342
19	X-RAY DIFFRACTION	3	ALL	DDD	1318 - 1344
20	X-RAY DIFFRACTION	3	ALL	DDD	1501
21	X-RAY DIFFRACTION	3	ALL	FFF	218 - 226
22	X-RAY DIFFRACTION	3	ALL	FFF	232 - 241
23	X-RAY DIFFRACTION	4	ALL	CCC	153 - 226
24	X-RAY DIFFRACTION	4	ALL	CCC	337 - 444
25	X-RAY DIFFRACTION	4	ALL	111	45 - 49
26	X-RAY DIFFRACTION	5	ALL	CCC	833 - 891
27	X-RAY DIFFRACTION	5	ALL	CCC	912 - 936
28	X-RAY DIFFRACTION	5	ALL	CCC	1040 - 1055
29	X-RAY DIFFRACTION	6	ALL	AAA	52 - 178
30	X-RAY DIFFRACTION	7	ALL	BBB	52 - 178
31	X-RAY DIFFRACTION	8	ALL	FFF	53 - 166
32	X-RAY DIFFRACTION	8	ALL	111	37 - 44
33	X-RAY DIFFRACTION	9	ALL	FFF	167 - 217
34	X-RAY DIFFRACTION	9	ALL	222	22 - 26
35	X-RAY DIFFRACTION	10	ALL	FFF	242 - 329
36	X-RAY DIFFRACTION	10	ALL	CCC	892 - 911
37	X-RAY DIFFRACTION	11	ALL	CCC	29 - 145
38	X-RAY DIFFRACTION	11	ALL	CCC	456 - 516
39	X-RAY DIFFRACTION	12	ALL	CCC	227 - 336
40	X-RAY DIFFRACTION	13	ALL	CCC	937 - 1039
41	X-RAY DIFFRACTION	14	ALL	AAA	1 - 51
42	X-RAY DIFFRACTION	14	ALL	AAA	179 - 235
43	X-RAY DIFFRACTION	14	ALL	BBB	1 - 51
44	X-RAY DIFFRACTION	14	ALL	BBB	179 - 235
45	X-RAY DIFFRACTION	15	ALL	DDD	1154 - 1212
46	X-RAY DIFFRACTION	16	ALL	DDD	637 - 766
47	X-RAY DIFFRACTION	17	ALL	DDD	501 - 636
48	X-RAY DIFFRACTION	18	ALL	DDD	944 - 1128
49	X-RAY DIFFRACTION	19	ALL	FFF	227 - 231
50	X-RAY DIFFRACTION	19	ALL	222	14 - 21
51	X-RAY DIFFRACTION	20	ALL	111	20 - 36
52	X-RAY DIFFRACTION	20	ALL	222	27 - 43
53	X-RAY DIFFRACTION	21	ALL	111	50 - 59
54	X-RAY DIFFRACTION	21	ALL	222	3 - 13

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