PDB-6uu2: E. coli sigma-S transcription initiation complex with 3-nt RNA ("...

ID or keywords:

Entry

Database: PDB / ID: 6uu2

Title

E. coli sigma-S transcription initiation complex with 3-nt RNA ("Old" crystal soaked with GTP and ATP for 30 minutes)

Components

(DNA-directed RNA polymerase subunit ...) x 4
RNA 3-mer
RNA polymerase sigma factor RpoS
Synthethic DNA 50-MER (promoter template strand)
Synthetic DNA 50-MER (promoter non-template strand)

Keywords

TRANSCRIPTION / TRANSFERASE/DNA/RNA / Transcription initiation / RNA polymerase / DNA promoter / transcription bubble / de novo RNA synthesis / DNA scrunching / sigma-S factor / TRANSFERASE-DNA-RNA 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 / 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: 4.404 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	6uu2.cif.gz	1.4 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	6uu2_validation.pdf.gz	345.2 KB	Display	wwPDB validaton report
Full document	6uu2_full_validation.pdf.gz	345.2 KB	Display
Data in XML	6uu2_validation.xml.gz	1.6 KB	Display
Data in CIF	6uu2_validation.cif.gz	33.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uu/6uu2 ftp://data.pdbj.org/pub/pdb/validation_reports/uu/6uu2	HTTPS FTP

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Related structure data

Related structure data	6utvC 6utwC 6utxC 6utyC 6utzC 6uu0C 6uu1C 6uu3C 6uu4C 6uu5C 6uu6C 6uu7C 6uu8C 6uu9C 6uuaC 6uubC 6uucC 5iplS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6uua-d 5ipn-d 6uu8-d 6utz-d 6uu5-d 6uu9-d 6uu1-d 6uu6-d 6utx-d 6uub-d 6utv-d 6utw-d 6uty-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: Synthethic DNA 50-MER (promoter template strand)

333: RNA 3-mer

hetero molecules

442 kDa, 9 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)	131.468, 153.228, 229.171
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 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_1, NCTC9962_06804 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: A0A377D9Q8, 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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DNA chain , 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	Synthethic 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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Protein / RNA chain , 2 types, 2 molecules FFF333

#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
#8: RNA chain	RNA 3-mer Mass: 1134.619 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

#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

#8: RNA chain

RNA 3-mer

Mass: 1134.619 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 3 types, 5 molecules

#9: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#10: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#11: Chemical	ChemComp-GTP / GUANOSINE-5'-TRIPHOSPHATE Mass: 523.180 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₄P₃ / Comment: GTP, energy-carrying molecule*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: 2.62 Å³/Da / Density % sol: 53.01 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / 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: 4.4→49.7 Å / Num. obs: 29564 / % possible obs: 98.6 % / Redundancy: 6.6 % / CC_1/2: 0.999 / Net I/σ(I): 8.01
Reflection shell	Resolution: 4.4→4.67 Å / Redundancy: 6.7 % / Mean I/σ(I) obs: 0.51 / Num. unique obs: 4362 / CC_1/2: 0.11 / % possible all: 92.2

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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: 4.404→49.7 Å / Cor.coef. F_o:F_c: 0.893 / Cor.coef. F_o:F_c free: 0.87 / SU B: 592.401 / SU ML: 2.887 / Cross valid method: FREE R-VALUE / ESU R Free: 1.68
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.3629	1380	4.753 %	0
R_work	0.2966	-	-	-
all	0.3	-	-	-
obs	-	29033	96.78 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 299.369 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.791 Å²	0 Å²	0 Å²
2-	-	-0.637 Å²	0 Å²
3-	-	-	-0.154 Å²

Refinement step

Cycle: LAST / Resolution: 4.404→49.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27482	1431	36	0	28949

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.004	0.013	29520
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.017	27567
X-RAY DIFFRACTION	r_angle_refined_deg	1.149	1.621	40177
X-RAY DIFFRACTION	r_angle_other_deg	0.424	1.62	63900
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.701	5	3497
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	21.165	21.758	1576
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.107	15	5157
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.398	15	261
X-RAY DIFFRACTION	r_chiral_restr	0.044	0.2	3869
X-RAY DIFFRACTION	r_gen_planes_refined	0.052	0.02	32114
X-RAY DIFFRACTION	r_gen_planes_other	0.047	0.02	6047
X-RAY DIFFRACTION	r_nbd_refined	0.224	0.3	6422
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.22	0.3	28559
X-RAY DIFFRACTION	r_nbtor_refined	0.147	0.5	2991
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.233	0.5	970
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.196	0.5	46
X-RAY DIFFRACTION	r_metal_ion_refined	0.565	0.5	2
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.284	0.3	38
X-RAY DIFFRACTION	r_nbd_other	0.317	0.3	111
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.215	0.5	5
X-RAY DIFFRACTION	r_mcbond_it	12.183	23.708	14009
X-RAY DIFFRACTION	r_mcbond_other	12.183	23.709	14008
X-RAY DIFFRACTION	r_mcangle_it	21.104	39.961	17499
X-RAY DIFFRACTION	r_mcangle_other	21.104	39.96	17500
X-RAY DIFFRACTION	r_scbond_it	9.479	24.834	15511
X-RAY DIFFRACTION	r_scbond_other	9.476	24.83	15501
X-RAY DIFFRACTION	r_scangle_it	17.221	41.602	22678
X-RAY DIFFRACTION	r_scangle_other	17.213	41.592	22659
X-RAY DIFFRACTION	r_lrange_it	40.875	334.369	106552
X-RAY DIFFRACTION	r_lrange_other	40.874	334.342	106534
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.104	0.05	6464

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 (%)
4.404-4.517	0.415	85	0.451	1709	X-RAY DIFFRACTION	82.8255
4.517-4.64	0.45	106	0.421	2003	X-RAY DIFFRACTION	99.9053
4.64-4.773	0.4	99	0.38	1959	X-RAY DIFFRACTION	99.9514
4.773-4.919	0.387	104	0.36	1890	X-RAY DIFFRACTION	100
4.919-5.079	0.451	95	0.375	1845	X-RAY DIFFRACTION	100
5.079-5.255	0.424	89	0.374	1797	X-RAY DIFFRACTION	99.8941
5.255-5.451	0.388	85	0.368	1731	X-RAY DIFFRACTION	99.7802
5.451-5.671	0.476	69	0.361	1658	X-RAY DIFFRACTION	99.2529
5.671-5.919	0.427	75	0.356	1595	X-RAY DIFFRACTION	99.2276
5.919-6.204	0.423	80	0.332	1512	X-RAY DIFFRACTION	99.005
6.204-6.534	0.329	53	0.309	1485	X-RAY DIFFRACTION	98.5266
6.534-6.923	0.41	73	0.272	1385	X-RAY DIFFRACTION	99.0489
6.923-7.391	0.411	72	0.236	1277	X-RAY DIFFRACTION	98.9729
7.391-7.968	0.339	58	0.228	1218	X-RAY DIFFRACTION	98.5328
7.968-8.707	0.284	70	0.172	1077	X-RAY DIFFRACTION	94.8718
8.707-9.698	0.236	44	0.175	951	X-RAY DIFFRACTION	91.7051
9.698-11.128	0.314	29	0.19	872	X-RAY DIFFRACTION	91.1943
11.128-13.462	0.226	37	0.206	716	X-RAY DIFFRACTION	88.5882
13.462-18.381	0.346	38	0.305	588	X-RAY DIFFRACTION	91.5205
18.381-49.7	0.538	19	0.53	385	X-RAY DIFFRACTION	89.7778

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	7.3976	0.0807	-0.3649	2.7987	-0.788	3.727	0.0115	-1.3607	0.5132	0.5613	0.3915	-0.5268	0.0493	0.7936	-0.403	0.7657	0.1756	0.0257	0.515	-0.2869	0.2618	40.427	-4.617	4.208
2	5.5237	-0.2845	-1.3135	7.865	2.918	4.1515	0.1203	1.3691	-0.0451	-1.0469	0.1671	0.5022	0.0685	-1.384	-0.2874	0.956	-0.1197	-0.0179	0.8907	0.3701	0.4933	17.08	-2.169	-40.67
3	7.8904	-0.2907	0.1101	5.9645	1.7194	6.2405	0.152	0.7656	0.5306	-0.434	-0.1768	-0.237	-0.1848	-0.0827	0.0247	0.9463	-0.0549	0.2272	0.1871	0.2687	0.6129	53.884	1.215	-57.83
4	14.07	4.4916	-1.0092	6.72	3.5025	7.1493	-0.0532	0.3508	1.0987	-0.2161	-0.0066	-0.0075	-0.6488	-0.2825	0.0599	1.0587	0.4296	0.0455	0.4668	0.0832	0.6242	70.922	-30.366	-29.514
5	7.7817	-2.5984	-0.7575	9.0822	-1.3463	7.8882	0.218	0.9644	1.3462	-0.5362	-0.0681	-0.6847	-0.9938	0.1676	-0.1499	1.6545	-0.0869	0.1788	0.4688	-0.2448	1.9397	49.013	32.238	-19.565
6	12.2786	-3.2971	2.0762	3.0236	-0.7042	0.4105	-0.0823	-0.1915	0.1825	0.246	0.0638	0.4753	-0.2866	0.0965	0.0185	2.0716	-0.1538	0.2323	1.076	-0.5067	2.0652	33.488	31.454	10.153
7	6.1715	2.8266	3.3119	6.9448	3.5467	7.5452	0.1969	-0.3661	0.4044	0.5151	0.3966	-0.0444	0.2706	-0.2944	-0.5936	1.5552	0.0001	0.1391	2.0517	0.0733	1.7969	-29.311	-3.407	2.295
8	11.6929	0.5198	-1.7076	0.3857	1.1584	5.5768	0.3647	-0.1182	0.5414	0.0433	-0.0692	-0.2679	0.3065	0.8713	-0.2955	1.8164	0.16	0.1063	1.3266	0.2469	1.8177	85.963	1.425	-51.799
9	4.0477	-0.1295	-1.1102	5.2083	8.8857	18.7923	0.2425	-0.8451	0.6776	1.1008	-1.2642	0.0187	-0.3657	-1.9087	1.0218	1.8984	-0.0212	-0.1108	1.8273	-0.1922	2.4306	75.253	21.566	-29.983
10	0.0756	-0.0233	0.0621	0.0183	-0.0048	0.0788	0.3097	-0.3201	-0.3783	-0.2501	0.0587	0.031	-0.0085	-0.4281	-0.3683	4.7266	-0.2725	1.0004	2.9735	0.7142	6.1618	33.14	46.679	-47.679
11	12.624	-0.2518	-3.9544	4.8356	0.851	2.9489	0.4781	-0.5346	0.2126	-0.6708	-0.5604	-0.8703	-0.4659	1.5694	0.0824	1.5005	-0.1494	-0.1755	1.6361	-0.0262	1.3527	77.568	3.296	-16.356
12	4.5762	-1.3113	0.5898	3.8417	-2.3227	5.6903	-0.5717	-0.5979	-0.833	0.3372	0.5944	-0.1233	0.9302	0.0144	-0.0226	1.7212	0.0285	0.0014	0.8192	-0.0874	1.1802	73.661	-62.869	-29.636
13	2.7884	2.859	-0.2424	5.1409	0.3522	0.3433	0.2712	-2.0143	0.1924	0.6845	-0.3912	-1.0496	0.566	0.7387	0.12	2.776	0.0078	0.3978	2.9543	-0.4634	2.6716	71.366	27.941	12.953
14	7.8455	1.0086	1.9156	3.8796	-0.3542	9.3656	0.1339	-0.183	0.8507	0.0305	0.139	0.2568	0.17	-0.2687	-0.2729	1.348	0.2846	0.247	0.6223	-0.1135	1.5038	-0.833	17.991	6.173
15	4.5481	-4.9721	0.9332	5.73	-2.3416	6.4003	0.0151	0.683	-0.4377	-0.0765	-0.511	0.3204	0.948	-0.6518	0.4959	2.3822	-0.3847	0.0134	2.2362	0.1144	2.1913	27.795	-49.445	-52.919
16	7.2276	-3.2153	2.4077	9.0066	3.8898	4.7472	1.8804	1.661	-5.1274	-1.3259	-0.2257	0.7838	1.2269	1.0957	-1.6547	2.4604	0.6691	0.5938	0.6545	-0.9113	5.7328	23.474	-29.465	-2.84
17	9.0444	-2.9285	1.3978	1.6798	-0.6072	0.4363	-0.0604	1.0248	-0.3712	-0.3676	0.0108	-0.0525	0.0695	-0.4127	0.0496	1.0735	-0.1653	0.0636	1.6609	-0.0697	1.083	-4.371	-7.353	-12.234
18	8.7674	0.431	-0.0471	1.0236	-0.6961	1.1321	-0.0913	-0.0683	0.786	0.5192	0.0308	-0.4775	0.209	-0.1304	0.0606	2.5443	-0.0769	0.1076	2.0837	-0.0245	2.2956	28.005	-53.374	-29.479
19	0.5741	0.5508	-1.9022	10.32	-10.6614	14.3534	0.1852	-0.8544	0.8773	2.3006	-0.4165	-2.6127	-2.2182	2.4702	0.2313	2.0262	0.0815	0.0351	1.889	-0.6427	3.6829	41.762	2.824	-25.019
20	3.3862	0.5953	2.8936	1.3563	-3.3472	15.4456	0.3781	-0.4213	1.6374	-0.2286	-0.3206	0.7833	0.7612	-0.9508	-0.0575	1.9244	-0.143	-0.0044	2.1041	-0.4231	2.2283	81.264	27.97	-51.061
21	2.6771	-4.1312	-2.7616	14.8407	6.8856	3.8839	-1.3581	-0.1183	-1.5649	-0.8975	0.261	1.7657	0.8336	0.5307	1.0971	2.842	-0.0172	0.0515	1.5647	0.1263	1.8238	49.049	-24.088	-45.23

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 - 1407
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 - 50
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	13 - 21
51	X-RAY DIFFRACTION	19	ALL	333	14 - 16
52	X-RAY DIFFRACTION	20	ALL	111	20 - 36
53	X-RAY DIFFRACTION	20	ALL	222	27 - 43
54	X-RAY DIFFRACTION	21	ALL	111	51 - 59
55	X-RAY DIFFRACTION	21	ALL	222	3 - 12

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