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

ID or keywords:

Entry

Database: PDB / ID: 6uty

Title

E. coli sigma-S transcription initiation complex with a mismatching CTP ("Old" crystal soaked with CTP for 30 minutes)

Components

(DNA-directed RNA polymerase subunit ...Polymerase) 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

bacterial-type RNA polymerase core enzyme binding / sigma factor antagonist complex /

RNA polymerase complex / submerged biofilm formation / cellular response to cell envelope stress / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / bacterial-type flagellum assembly /

sigma factor activity / bacterial-type flagellum-dependent cell motility ...
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 /

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, alpha subunit / DNA-directed RNA polymerase beta subunit, bacterial-type / RNA polymerase Rpb6 /

RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb1, domain 3 superfamily / RNA polymerase Rpb1, clamp domain superfamily / RPB6/omega subunit-like superfamily /

DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 /

RNA polymerase, alpha subunit / RNA polymerase Rpb1, domain 4 / RNA polymerase Rpb1, domain 2 / RNA polymerase Rpb1, domain 4 /

RNA polymerase, N-terminal / RNA polymerase Rpb1, funnel domain superfamily /

RNA polymerase I subunit A N-terminus / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 5 /

RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit /

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 /

DNA-directed RNA polymerase, insert domain superfamily /

RNA polymerase, RBP11-like subunit / RNA polymerase Rpb2, domain 2 / RNA polymerase Rpb2, domain 2 /

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: 4.15 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	6uty.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb6uty.ent.gz		Display	PDB format
PDBx/mmJSON format	6uty.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ut/6uty ftp://data.pdbj.org/pub/pdb/validation_reports/ut/6uty	HTTPS FTP

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Related structure data

Related structure data	6utvC 6utwC 6utxC 6utzC 6uu0C 6uu1C 6uu2C 6uu3C 6uu4C 6uu5C 6uu6C 6uu7C 6uu8C 6uu9C 6uuaC 6uubC 6uucC 5iplS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6uu0-d 5ipn-d 6uu5-d 6uu2-d 6utv-d 6uu9-d 6uub-d 6utw-d 6p19-d 6uu6-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) #91 - Jul 2007 Thymine Dimers similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (26) #181 - Jan 2015 Cascade and CRISPR similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #40 - Apr 2003 RNA Polymerase similarity (2) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #227 - Nov 2018 Telomerase similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #84 - Dec 2006 Transposase similarity (1) #135 - Mar 2011 Integrase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #23 - Nov 2001 DNA similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #131 - Nov 2010 Inteins similarity (1) #125 - May 2010 Parvoviruses similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase 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 DNA 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)	132.576, 152.729, 229.850
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 / Polymerase / 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 / Polymerase / 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' / Polymerase / 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 / Polymerase / 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 DNA 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-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#9: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#10: Chemical	ChemComp-CTP / CYTIDINE-5'-TRIPHOSPHATE / Cytidine triphosphate Mass: 483.156 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₉H₁₆N₃O₁₄P₃

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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: 2.65 Å³/Da / Density % sol: 53.51 %
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: Jul 6, 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: 4.15→49 Å / Num. obs: 35751 / % possible obs: 99.3 % / Redundancy: 13.4 % / CC_1/2: 0.999 / Net I/σ(I): 10.24
Reflection shell	Resolution: 4.15→4.4 Å / Redundancy: 13.1 % / Mean I/σ(I) obs: 0.5 / Num. unique obs: 5454 / CC_1/2: 0.139 / % 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: 4.15→48.96 Å / Cor.coef. F_o:F_c: 0.923 / Cor.coef. F_o:F_c free: 0.88 / SU B: 538.837 / SU ML: 2.735 / Cross valid method: FREE R-VALUE / ESU R Free: 1.458
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.37	1698	4.807 %
R_work	0.3016	-	-
all	0.305	-	-
obs	-	35322	98.024 %

Solvent computation

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

Displacement parameters

B_iso mean: 277.767 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.012 Å²	0 Å²	0 Å²
2-	-	0.56 Å²	0 Å²
3-	-	-	-0.572 Å²

Refinement step

Cycle: LAST / Resolution: 4.15→48.96 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27572	1356	33	0	28961

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.013	29527
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	27619
X-RAY DIFFRACTION	r_angle_refined_deg	1.15	1.618	40169
X-RAY DIFFRACTION	r_angle_other_deg	0.453	1.618	64018
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.426	5	3510
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	19.617	21.726	1582
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.875	15	5172
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.692	15	263
X-RAY DIFFRACTION	r_chiral_restr	0.043	0.2	3871
X-RAY DIFFRACTION	r_gen_planes_refined	0.052	0.02	32184
X-RAY DIFFRACTION	r_gen_planes_other	0.047	0.02	6051
X-RAY DIFFRACTION	r_nbd_refined	0.228	0.3	6675
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.219	0.3	29371
X-RAY DIFFRACTION	r_nbtor_refined	0.161	0.5	2977
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.236	0.5	1037
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.124	0.5	34
X-RAY DIFFRACTION	r_metal_ion_refined	0.078	0.5	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.297	0.3	86
X-RAY DIFFRACTION	r_nbd_other	0.371	0.3	218
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.344	0.5	11
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.041	0.5	1
X-RAY DIFFRACTION	r_mcbond_it	9.509	25.206	14058
X-RAY DIFFRACTION	r_mcbond_other	9.507	25.206	14057
X-RAY DIFFRACTION	r_mcangle_it	16.665	42.511	17562
X-RAY DIFFRACTION	r_mcangle_other	16.665	42.511	17563
X-RAY DIFFRACTION	r_scbond_it	6.746	25.853	15469
X-RAY DIFFRACTION	r_scbond_other	6.735	25.847	15458
X-RAY DIFFRACTION	r_scangle_it	12.55	43.547	22607
X-RAY DIFFRACTION	r_scangle_other	12.549	43.548	22608
X-RAY DIFFRACTION	r_lrange_it	33.579	353.515	106218
X-RAY DIFFRACTION	r_lrange_other	33.579	353.513	106219
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.118	0.05	6473

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 (%)
4.15-4.256	0.546	118	0.54	2238	X-RAY DIFFRACTION	90.4762
4.256-4.372	0.456	124	0.48	2406	X-RAY DIFFRACTION	100
4.372-4.497	0.42	123	0.42	2374	X-RAY DIFFRACTION	100
4.497-4.635	0.412	122	0.379	2262	X-RAY DIFFRACTION	99.9581
4.635-4.785	0.474	115	0.372	2229	X-RAY DIFFRACTION	99.8722
4.785-4.952	0.392	116	0.367	2131	X-RAY DIFFRACTION	99.9111
4.952-5.137	0.401	106	0.392	2071	X-RAY DIFFRACTION	99.9541
5.137-5.344	0.393	92	0.389	2027	X-RAY DIFFRACTION	99.7646
5.344-5.579	0.43	93	0.396	1917	X-RAY DIFFRACTION	99.5049
5.579-5.847	0.536	80	0.409	1832	X-RAY DIFFRACTION	98.9136
5.847-6.159	0.474	86	0.373	1740	X-RAY DIFFRACTION	98.014
6.159-6.526	0.443	66	0.333	1669	X-RAY DIFFRACTION	98.2446
6.526-6.968	0.395	84	0.291	1585	X-RAY DIFFRACTION	99.4044
6.968-7.515	0.459	80	0.263	1429	X-RAY DIFFRACTION	98.886
7.515-8.213	0.331	73	0.22	1339	X-RAY DIFFRACTION	98.0556
8.213-9.151	0.288	70	0.192	1204	X-RAY DIFFRACTION	96.735
9.151-10.508	0.263	45	0.149	1079	X-RAY DIFFRACTION	95.5782
10.508-12.729	0.162	35	0.137	923	X-RAY DIFFRACTION	93.6461
12.729-17.442	0.306	46	0.228	717	X-RAY DIFFRACTION	94.1975
17.442-48.96	0.397	24	0.373	452	X-RAY DIFFRACTION	89.1386

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	3.1711	0.4041	-0.2208	0.9041	-1.2678	2.729	0.0085	-0.9659	0.3287	0.1156	-0.0316	-0.1523	0.0592	0.3995	0.0231	0.0757	0.122	-0.0583	0.5634	-0.4392	1.6084	41.1	-4.554	4.055
2	2.4456	-0.2099	-0.0373	4.0218	1.5142	2.8251	0.3255	0.7447	0.2473	-0.5011	-0.0369	-0.0224	0.3597	-1.2272	-0.2886	0.2659	-0.1769	0.1575	0.9157	0.4037	1.4431	17.796	-2.16	-40.748
3	5.2026	-0.9695	-0.7054	1.6271	0.9146	3.1424	0.3045	0.5746	0.3336	-0.1354	-0.0458	-0.2218	-0.0028	-0.1436	-0.2586	0.9614	-0.0445	0.3639	0.1455	0.3175	1.5241	54.542	1.179	-57.818
4	5.4497	3.2681	-2.9592	5.205	1.3267	4.6411	-0.2836	0.2827	0.6821	-0.3429	0.3188	0.5045	-0.1654	-0.0879	-0.0352	0.8032	0.3689	-0.0924	0.2201	0.0374	1.6306	71.655	-30.017	-29.403
5	3.9555	-2.9557	-3.0948	3.6229	-0.0453	9.3155	0.2968	-0.2707	1.1369	-0.4786	0.3243	-0.1596	-0.8097	0.0113	-0.621	1.3895	-0.065	0.1576	0.0544	-0.1083	2.0426	50.289	32.126	-19.1
6	8.5632	-1.3834	1.9205	1.1413	0.0574	1.0417	-0.1172	0.2397	-0.3845	-0.1395	0.1932	0.4851	-0.9447	0.2955	-0.076	1.6241	-0.2825	0.1648	0.2998	-0.5008	2.0033	33.71	31.311	9.987
7	7.644	2.468	3.6632	6.4522	6.8459	14.4625	0.6386	-0.495	-0.2561	0.8815	0.0368	-0.2535	0.9317	0.0537	-0.6755	0.425	-0.1756	0.0398	1.3366	0.1868	1.3153	-29.08	-3.549	2.156
8	5.6788	-0.4716	0.2085	1.951	1.9957	2.3061	0.1176	0.1111	0.2299	0.5786	0.1279	-0.2341	0.6699	0.5571	-0.2455	0.9885	0.2465	0.1673	1.0286	0.3068	1.7222	86.53	1.239	-52.16
9	9.4083	-3.4705	3.3955	7.5669	5.4743	8.4601	0.0826	-1.0831	0.4184	0.3173	-0.2308	0.0215	0.2632	-1.123	0.1483	1.0619	-0.1817	0.2537	1.4565	-0.0258	1.8153	76.007	21.374	-30.162
10	0.1743	0.1096	0.2478	0.1008	0.1748	0.4457	-0.1184	0.173	-0.3006	0.0731	0.1941	0.0905	-0.4067	0.1873	-0.0757	2.316	0.1293	0.6656	1.9395	0.4809	3.4772	34.498	48.392	-44.498
11	6.361	1.2272	-1.6357	2.7126	1.3279	2.0328	0.3825	-0.7542	0.2371	-0.3867	-0.1292	-0.0764	-0.5187	0.9325	-0.2533	0.5802	-0.0687	-0.1186	1.1526	-0.1568	1.6763	78.673	3.183	-16.517
12	5.3575	0.0244	-1.9797	2.4511	-2.1142	3.1514	0.2467	-0.6571	-0.582	0.0287	-0.2198	-0.1073	0.2809	0.1886	-0.0269	1.3575	-0.022	0.0176	0.3887	-0.1375	1.2011	73.874	-62.616	-30.071
13	0.4136	0.2989	-0.0046	1.5517	0.8987	0.6335	0.2226	-0.5888	-0.1496	1.1927	0.2042	-0.5692	0.7978	0.3737	-0.4267	1.826	-0.1806	-0.2601	1.6298	-0.0198	1.8077	72.507	27.228	13.621
14	5.2998	2.3497	1.668	2.4713	-1.0631	5.693	-0.1064	-0.273	0.1671	-0.1625	0.311	-0.1301	-0.244	-0.8551	-0.2045	0.8084	0.2664	0.1224	0.6576	-0.2565	1.5851	-0.297	18.11	5.882
15	4.098	-1.8127	-2.9204	3.9022	4.4789	5.3775	-2.1845	0.096	-0.559	0.1883	1.2026	0.7841	0.6933	1.0579	0.9819	2.0824	-0.0636	-0.0857	1.743	-0.0481	1.5824	29.506	-48.578	-53.039
16	3.1777	1.3835	1.2004	5.7482	1.9059	1.041	-0.5485	0.631	-1.2526	-0.2618	0.743	-1.0318	0.382	0.333	-0.1945	2.0003	-0.1324	0.8299	0.3429	-0.2141	2.7997	23.968	-29.032	-3.539
17	6.2039	-0.8919	-0.3812	0.7142	1.1635	3.3881	0.1601	1.0343	0.2703	-0.0784	-0.1633	-0.1163	0.1689	-1.0768	0.0031	0.0802	-0.1934	0.1194	0.9288	-0.0647	1.7332	-3.919	-7.01	-12.367
18	4.8223	-0.7162	-0.2153	2.5216	-1.1576	1.7259	-0.5035	-0.3061	0.2247	0.921	0.5233	0.2144	0.8021	-0.1436	-0.0198	1.7385	-0.0527	0.1585	1.0693	-0.1948	2.2732	27.989	-53.381	-29.748
19	0.9035	0.1286	-2.2322	1.1136	-3.4366	14.4085	0.5418	-1.2549	0.6798	-0.2116	0.1726	-0.2056	-0.5353	2.1141	-0.7143	1.6046	-0.2005	0.1538	2.2784	-0.7955	2.8922	43.097	3.82	-26.148
20	4.7671	-4.4732	-4.9848	10.874	-0.5383	11.6102	0.5284	-0.4335	0.3005	-0.6906	-0.8247	1.3917	-0.3715	1.0126	0.2962	0.917	-0.1803	0.0397	1.372	-0.2756	2.1817	82.269	26.352	-51.347
21	3.7725	1.2002	-1.5914	7.5723	1.854	1.5201	-0.1257	1.2976	-0.3151	-0.4191	0.3332	-1.4376	0.2571	-0.6437	-0.2074	1.9093	-0.1355	0.0062	1.3781	0.2488	1.6546	50.285	-24.293	-46.601

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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