PDB-6utx: E. coli sigma-S transcription initiation complex with an empty bu...

ID or keywords:

Entry

Database: PDB / ID: 6utx

Title

E. coli sigma-S transcription initiation complex with an empty bubble ("Old" crystal)

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 / response to stress / RNA polymerase complex / submerged biofilm formation / cellular response to cell envelope stress / bacterial-type RNA polymerase core enzyme binding / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / bacterial-type flagellum assembly ...
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, 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 / RPB6/omega subunit-like superfamily / RNA polymerase Rpb1, clamp domain superfamily / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / 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 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / RNA polymerase, N-terminal / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase I subunit A N-terminus / 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: 4.05 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	6utx.cif.gz	1.4 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	6utx_validation.pdf.gz	254.1 KB	Display	wwPDB validaton report
Full document	6utx_full_validation.pdf.gz	254.1 KB	Display
Data in XML	6utx_validation.xml.gz	1.1 KB	Display
Data in CIF	6utx_validation.cif.gz	32.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ut/6utx ftp://data.pdbj.org/pub/pdb/validation_reports/ut/6utx	HTTPS FTP

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Related structure data

Related structure data	6utvC 6utwC 6utyC 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	6utv-d 6utw-d 6uu4-d 6uu0-d 6uu6-d 6uuc-d 6uu2-d 6uua-d 6uub-d 5ipn-d 6uu1-d 6utz-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
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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)	132.069, 153.300, 230.897
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 , 2 types, 3 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.: 1 / Source method: obtained synthetically / Formula: Mg

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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: 2.66 Å³/Da / Density % sol: 53.72 %
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-C / Wavelength: 0.9792 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Aug 12, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 4.05→48.942 Å / Num. obs: 38603 / % possible obs: 99.3 % / Redundancy: 5.6 % / CC_1/2: 0.998 / Net I/σ(I): 8.19
Reflection shell	Resolution: 4.05→4.29 Å / Redundancy: 5.65 % / Mean I/σ(I) obs: 0.56 / Num. unique obs: 5969 / CC_1/2: 0.181 / % possible all: 97.1

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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: 4.05→48.9 Å / Cor.coef. F_o:F_c: 0.928 / Cor.coef. F_o:F_c free: 0.884 / SU B: 414.888 / SU ML: 2.09 / Cross valid method: FREE R-VALUE / ESU R Free: 1.282
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.3495	1841	4.788 %
R_work	0.2792	-	-
all	0.283	-	-
obs	-	38450	98.889 %

Solvent computation

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

Displacement parameters

B_iso mean: 247.661 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.192 Å²	0 Å²	0 Å²
2-	-	0.367 Å²	0 Å²
3-	-	-	-0.559 Å²

Refinement step

Cycle: LAST / Resolution: 4.05→48.9 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27482	1356	3	0	28841

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.013	29404
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	27527
X-RAY DIFFRACTION	r_angle_refined_deg	1.232	1.618	39997
X-RAY DIFFRACTION	r_angle_other_deg	0.58	1.618	63807
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.74	5	3497
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	19.564	21.758	1576
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.086	15	5157
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.496	15	261
X-RAY DIFFRACTION	r_chiral_restr	0.047	0.2	3853
X-RAY DIFFRACTION	r_gen_planes_refined	0.049	0.02	32059
X-RAY DIFFRACTION	r_gen_planes_other	0.044	0.02	6020
X-RAY DIFFRACTION	r_nbd_refined	0.208	0.3	6508
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.209	0.3	28896
X-RAY DIFFRACTION	r_nbtor_refined	0.163	0.5	2966
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.233	0.5	1024
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.151	0.5	37
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.37	0.3	57
X-RAY DIFFRACTION	r_nbd_other	0.36	0.3	149
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.546	0.5	6
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.643	0.5	1
X-RAY DIFFRACTION	r_mcbond_it	7.067	17.61	14009
X-RAY DIFFRACTION	r_mcbond_other	7.066	17.61	14008
X-RAY DIFFRACTION	r_mcangle_it	12.227	29.701	17499
X-RAY DIFFRACTION	r_mcangle_other	12.227	29.701	17500
X-RAY DIFFRACTION	r_scbond_it	5.241	18.149	15395
X-RAY DIFFRACTION	r_scbond_other	5.241	18.149	15394
X-RAY DIFFRACTION	r_scangle_it	9.618	30.564	22498
X-RAY DIFFRACTION	r_scangle_other	9.618	30.565	22499
X-RAY DIFFRACTION	r_lrange_it	24.455	247.866	106097
X-RAY DIFFRACTION	r_lrange_other	24.454	247.865	106098
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.103	0.05	6583

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 (%)
4.05-4.154	0.498	127	0.493	2510	X-RAY DIFFRACTION	93.81
4.154-4.267	0.465	133	0.456	2617	X-RAY DIFFRACTION	99.891
4.267-4.39	0.377	130	0.417	2540	X-RAY DIFFRACTION	99.7385
4.39-4.524	0.397	127	0.37	2446	X-RAY DIFFRACTION	99.5358
4.524-4.671	0.44	134	0.356	2366	X-RAY DIFFRACTION	99.6413
4.671-4.834	0.373	104	0.335	2333	X-RAY DIFFRACTION	99.7544
4.834-5.015	0.395	126	0.322	2227	X-RAY DIFFRACTION	99.7034
5.015-5.217	0.368	103	0.328	2167	X-RAY DIFFRACTION	99.7802
5.217-5.446	0.399	103	0.326	2073	X-RAY DIFFRACTION	99.6793
5.446-5.709	0.381	89	0.315	2003	X-RAY DIFFRACTION	99.5716
5.709-6.013	0.375	92	0.319	1896	X-RAY DIFFRACTION	99.3503
6.013-6.372	0.379	86	0.283	1804	X-RAY DIFFRACTION	99.2647
6.372-6.804	0.399	76	0.273	1690	X-RAY DIFFRACTION	98.8802
6.804-7.338	0.364	88	0.236	1584	X-RAY DIFFRACTION	99.3464
7.338-8.021	0.354	74	0.211	1458	X-RAY DIFFRACTION	99.0304
8.021-8.939	0.261	83	0.181	1329	X-RAY DIFFRACTION	99.5067
8.939-10.268	0.273	53	0.159	1208	X-RAY DIFFRACTION	98.9796
10.268-12.445	0.192	37	0.14	1015	X-RAY DIFFRACTION	97.9516
12.445-17.079	0.304	48	0.228	817	X-RAY DIFFRACTION	97.0819
17.079-48.9	0.381	28	0.369	525	X-RAY DIFFRACTION	97.7032

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	4.0025	0.7347	0.3066	2.0254	-0.4129	3.6927	-0.028	-1.2023	0.2169	0.5031	0.1569	-0.1919	0.0234	0.6608	-0.1289	0.3742	0.1723	0.0848	0.6613	-0.3088	1.5398	41.154	-4.949	4.528
2	2.6541	0.0016	-0.0695	4.8972	2.0765	5.1478	0.1507	1.1048	-0.1129	-0.7685	0.0441	0.2253	0.1991	-1.5788	-0.1948	0.525	-0.0782	0.2104	1.1059	0.4238	1.9218	18.089	-1.633	-40.46
3	4.489	-0.7245	-0.5198	3.6421	1.3573	4.3251	0.1635	0.6631	0.3657	-0.0705	0.32	-0.1924	-0.0408	0.1899	-0.4835	1.0633	-0.1333	0.1853	0.2462	0.3164	1.4887	54.576	1.587	-57.547
4	6.5126	2.9843	-2.1993	5.734	2.3709	3.8221	-0.2232	0.5352	1.114	-0.3743	0.3919	0.3139	-0.2022	-0.212	-0.1687	0.904	0.4181	-0.0174	0.3015	0.0162	1.5821	70.942	-30.257	-29.666
5	0.3448	-0.7848	0.2482	2.3118	-1.1475	3.5525	0.3152	0.2193	0.2548	-0.3841	-0.2713	-0.0789	-0.6234	0.2887	-0.0439	1.7399	-0.0796	0.2707	0.7362	-0.1251	1.8968	50.535	31.761	-18.615
6	8.6555	-1.137	0.0258	2.8692	-0.6564	0.7405	0.0966	0.5189	-0.0878	0.09	-0.0581	0.2995	-0.9531	0.3931	-0.0385	1.8775	-0.2964	0.1488	0.7551	-0.3912	1.7776	34.25	30.825	10.58
7	4.0374	1.8612	1.6091	5.641	2.8626	10.7739	-0.1033	-0.1266	0.0074	0.1898	0.5684	-0.0894	0.083	0.0506	-0.4651	0.9585	0.0199	0.1098	1.5947	0.1442	1.8187	-28.9	-2.496	2.287
8	2.2497	-2.5942	-0.1887	5.5636	1.9336	1.7214	0.5379	0.4199	0.2078	0.6368	-0.1342	-0.5754	0.5659	1.202	-0.4037	1.2577	-0.1012	0.2481	1.9338	-0.135	2.2095	86.754	1.429	-51.916
9	5.8592	-4.393	5.7208	5.4415	-0.1448	13.7525	-0.2452	-0.2489	0.1025	0.0046	-0.1705	-0.029	-0.5686	-0.5293	0.4157	1.2489	-0.312	0.2006	1.4057	-0.1245	1.6637	76.302	20.849	-29.648
10	1.1063	2.2818	-0.6193	5.1943	-2.1255	2.1777	0.0508	0.4779	0.6181	0.17	0.5009	1.598	-0.8973	0.5366	-0.5517	2.2916	0.0664	0.4552	2.1192	0.6758	3.1738	34.806	48.716	-43.16
11	5.5216	0.33	-2.6518	4.1584	1.4443	2.405	0.6872	-1.5402	0.3466	-0.7007	-0.4955	-0.1524	-0.6543	1.4339	-0.1917	1.0364	-0.2233	-0.1178	1.8925	-0.1034	2.0065	78.338	2.59	-16.523
12	2.5253	-1.5612	-0.0294	6.3027	-0.2633	4.507	0.0318	-0.9376	-0.7214	0.6134	-0.3492	-0.148	0.8221	0.0773	0.3174	1.6173	0.1692	0.0527	0.6186	0.1341	1.6264	73.499	-62.794	-30.373
13	0.5756	0.9259	0.1991	1.8684	0.5826	0.2785	0.5714	-0.6511	-0.0105	1.4533	-0.3941	-0.5161	0.7174	0.227	-0.1773	2.3434	-0.0921	-0.2485	2.4978	-0.0772	2.6667	72.785	26.357	14.323
14	6.1506	2.7252	2.4955	3.7784	0.2771	4.5675	0.0757	-0.2541	0.5555	-0.1212	0.1517	0.1581	-0.3066	-0.8457	-0.2274	1.2605	0.3309	0.2036	1.1218	-0.0701	1.7098	0.104	17.952	6.449
15	0.1262	-0.1192	-0.1054	1.6606	1.0924	0.7467	-0.4483	0.254	0.0962	0.5999	0.1608	0.6538	0.5525	0.2095	0.2874	2.1007	-0.0761	-0.0675	2.1349	0.069	1.8825	29.18	-47.711	-53.514
16	2.5119	-0.1738	1.1045	0.6966	-1.6942	4.6787	-0.0108	0.3554	-1.8764	-0.5184	-0.0033	0.0535	1.6353	0.0639	0.0141	1.3172	-0.1184	0.5444	0.0636	-0.3015	2.787	23.812	-29.44	-1.581
17	6.5949	0.5476	0.5739	3.4013	0.0804	0.9366	0.3816	0.8831	0.2094	-0.3233	-0.234	0.1371	0.3322	-1.2097	-0.1476	0.184	-0.3645	0.1318	2.0113	0.1622	1.7756	-3.651	-7.003	-12.12
18	2.7941	1.5613	2.1093	0.9292	1.2511	1.8363	-0.2906	-0.3527	0.7651	0.0352	-0.1841	0.0849	0.5339	0.0205	0.4747	2.9013	-0.0373	-0.0301	2.4858	0.1693	3.0621	27.789	-52.971	-29.84
19	2.9334	1.1969	-6.7187	0.7059	-3.1308	16.1679	0.144	-1.6421	0.2985	-0.2385	-0.301	-0.2507	0.4427	3.2938	0.157	1.607	0.0742	0.0029	1.9863	-0.6244	2.9569	43.808	3.505	-25.852
20	3.7432	-3.1913	1.7711	11.4957	-2.4298	10.44	0.478	0.535	-0.1063	-0.2407	-1.0846	0.7641	-0.3954	0.8208	0.6067	1.2851	-0.4025	0.1993	1.3994	-0.1519	1.8621	82.446	26.865	-50.74
21	5.0981	0.8304	-1.8047	7.5151	1.5151	1.205	-0.3919	0.8731	-0.5607	0.1295	0.4281	-1.3428	0.6764	-0.248	-0.0362	2.0801	-0.1056	-0.0232	1.2606	0.3229	1.6931	50.212	-24.023	-46.627

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	2	ALL	CCC	1242 - 1321
8	X-RAY DIFFRACTION	2	ALL	DDD	343 - 500
9	X-RAY DIFFRACTION	2	ALL	DDD	791 - 943
10	X-RAY DIFFRACTION	2	ALL	DDD	1129 - 1153
11	X-RAY DIFFRACTION	2	ALL	DDD	1213 - 1317
12	X-RAY DIFFRACTION	2	ALL	DDD	1345 - 1407
13	X-RAY DIFFRACTION	2	ALL	DDD	1502 - 1503
14	X-RAY DIFFRACTION	2	ALL	EEE	2 - 91
15	X-RAY DIFFRACTION	3	ALL	CCC	1322 - 1342
16	X-RAY DIFFRACTION	3	ALL	DDD	1 - 342
17	X-RAY DIFFRACTION	3	ALL	DDD	1318 - 1344
18	X-RAY DIFFRACTION	3	ALL	DDD	1501
19	X-RAY DIFFRACTION	3	ALL	FFF	218 - 226
20	X-RAY DIFFRACTION	3	ALL	FFF	232 - 241
21	X-RAY DIFFRACTION	4	ALL	CCC	153 - 226
22	X-RAY DIFFRACTION	4	ALL	CCC	337 - 444
23	X-RAY DIFFRACTION	4	ALL	111	45 - 49
24	X-RAY DIFFRACTION	5	ALL	CCC	833 - 891
25	X-RAY DIFFRACTION	5	ALL	CCC	912 - 936
26	X-RAY DIFFRACTION	5	ALL	CCC	1040 - 1055
27	X-RAY DIFFRACTION	6	ALL	AAA	52 - 178
28	X-RAY DIFFRACTION	7	ALL	BBB	52 - 178
29	X-RAY DIFFRACTION	8	ALL	FFF	53 - 166
30	X-RAY DIFFRACTION	8	ALL	111	37 - 44
31	X-RAY DIFFRACTION	9	ALL	FFF	167 - 217
32	X-RAY DIFFRACTION	9	ALL	222	22 - 26
33	X-RAY DIFFRACTION	10	ALL	FFF	242 - 329
34	X-RAY DIFFRACTION	10	ALL	CCC	892 - 911
35	X-RAY DIFFRACTION	11	ALL	CCC	29 - 145
36	X-RAY DIFFRACTION	11	ALL	CCC	456 - 516
37	X-RAY DIFFRACTION	12	ALL	CCC	227 - 336
38	X-RAY DIFFRACTION	13	ALL	CCC	937 - 1039
39	X-RAY DIFFRACTION	14	ALL	AAA	1 - 51
40	X-RAY DIFFRACTION	14	ALL	AAA	179 - 235
41	X-RAY DIFFRACTION	14	ALL	BBB	1 - 51
42	X-RAY DIFFRACTION	14	ALL	BBB	179 - 235
43	X-RAY DIFFRACTION	15	ALL	DDD	1154 - 1212
44	X-RAY DIFFRACTION	16	ALL	DDD	637 - 766
45	X-RAY DIFFRACTION	17	ALL	DDD	501 - 636
46	X-RAY DIFFRACTION	18	ALL	DDD	944 - 1128
47	X-RAY DIFFRACTION	19	ALL	FFF	227 - 231
48	X-RAY DIFFRACTION	19	ALL	222	14 - 21
49	X-RAY DIFFRACTION	20	ALL	111	20 - 36
50	X-RAY DIFFRACTION	20	ALL	222	27 - 43
51	X-RAY DIFFRACTION	21	ALL	111	50 - 59
52	X-RAY DIFFRACTION	21	ALL	222	3 - 13

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