PDB-6wph: Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsD...

ID or keywords:

Entry

Database: PDB / ID: 6wph

Title

Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)-FTC

Components

DNA Primer 21-mer
DNA template 27-mer
Reverse transcriptase/ribonuclease H
p51 RT

Keywords

TRANSFERASE/DNA /

Reverse Transcriptase /

ternary complex / (-)FTC / chain terminator /

Emtricitabine /

stereochemistry /

TRANSFERASE / TRANSFERASE-DNA complex

Function / homology

Function and homology information

integrase activity / Integration of viral DNA into host genomic DNA / Autointegration results in viral DNA circles / Minus-strand DNA synthesis / Plus-strand DNA synthesis / Uncoating of the HIV Virion / 2-LTR circle formation / Vpr-mediated nuclear import of PICs / Early Phase of HIV Life Cycle / Integration of provirus ...
Similarity search - Function

Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. / Integrase-like, N-terminal / Integrase DNA binding domain /

Integrase, C-terminal domain superfamily, retroviral /

Integrase, N-terminal zinc-binding domain ...
Similarity search - Domain/homology

Biological species

Human immunodeficiency virus type 1 group M subtype B
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.72 Å

Authors

Bertoletti, N. / Anderson, K.S.

Funding support

United States, 1items

Citation

Journal: Molecules / Year: 2020
Title: Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance.
Authors: Bertoletti, N. / Chan, A.H. / Schinazi, R.F. / Anderson, K.S.

History

Deposition	Apr 27, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 4, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 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	6wph.cif.gz	524.8 KB	Display	PDBx/mmCIF format
PDB format	pdb6wph.ent.gz	353.4 KB	Display	PDB format
PDBx/mmJSON format	6wph.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/wp/6wph ftp://data.pdbj.org/pub/pdb/validation_reports/wp/6wph	HTTPS FTP

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Related structure data

Related structure data	6wpfC 6wpjC 6or7S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6p1i-d 5j2q-d 6oun-d 6p1x-d 6p2g-d 6uit-d 6mfr-1 6kdm-1 6ujy-d 6uir-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	#67 - Jul 2005 TATA-Binding Protein similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #227 - Nov 2018 Telomerase similarity (2) #122 - Feb 2010 Enhanceosome similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #253 - Jan 2021 Expressome similarity (1) #150 - Jun 2012 Sliding Clamps similarity (2) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #135 - Mar 2011 Integrase similarity (1) #84 - Dec 2006 Transposase similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (13) #3 - Mar 2000 DNA Polymerase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #163 - Jul 2013 HIV Capsid similarity (13) #6 - Jun 2000 HIV-1 Protease similarity (12) #55 - Jul 2004 DNA Ligase similarity (2) #23 - Nov 2001 DNA similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #125 - May 2010 Parvoviruses similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #131 - Nov 2010 Inteins similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1) #205 - Jan 2017 Nuclear Pore Complex similarity (1) #63 - Mar 2005 T-Cell Receptor similarity (1) #169 - Jan 2014 HIV Envelope Glycoprotein similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

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Deposited unit

A: Reverse transcriptase/ribonuclease H

B: p51 RT

P: DNA Primer 21-mer

T: DNA template 27-mer

hetero molecules

133 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	165.980, 168.054, 101.916
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁
Space group name Hall	C2c2
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y,-z+1/2 #4: -x,-y,z+1/2 #5: x+1/2,y+1/2,z #6: x+1/2,-y+1/2,-z #7: -x+1/2,y+1/2,-z+1/2 #8: -x+1/2,-y+1/2,z+1/2

Components on special symmetry positions

ID	Model	Components
1	1	B-501- MG

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Protein , 2 types, 2 molecules AB

#1: Protein	Reverse transcriptase/ribonuclease H Mass: 64521.895 Da / Num. of mol.: 1 / Mutation: C280S, Q258C Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human immunodeficiency virus type 1 group M subtype B (isolate HXB2) Strain: isolate HXB2 / Gene: gag-pol / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: P04585, RNA-directed DNA polymerase, DNA-directed DNA polymerase, retroviral ribonuclease H
#2: Protein	p51 RT Mass: 52748.418 Da / Num. of mol.: 1 / Mutation: C280S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human immunodeficiency virus type 1 group M subtype B (isolate HXB2) Strain: isolate HXB2 / Gene: gag-pol / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: P04585, Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases, Hydrolases; Acting on ester bonds

#1: Protein

Reverse transcriptase/ribonuclease H

Mass: 64521.895 Da / Num. of mol.: 1 / Mutation: C280S, Q258C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)
Strain: isolate HXB2 / Gene: gag-pol / Production host:

Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P04585,

RNA-directed DNA polymerase,

DNA-directed DNA polymerase,

retroviral ribonuclease H

#2: Protein

p51 RT

Mass: 52748.418 Da / Num. of mol.: 1 / Mutation: C280S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)
Strain: isolate HXB2 / Gene: gag-pol / Production host:

Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P04585,

Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases,

Hydrolases; Acting on ester bonds

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DNA chain , 2 types, 2 molecules PT

#3: DNA chain	DNA Primer 21-mer Mass: 6476.240 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: DNA chain	DNA template 27-mer Mass: 8408.397 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 5 types, 28 molecules

#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#6: Chemical	ChemComp-43X / [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate / FTC-MP Mass: 327.227 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₁FN₃O₆PS / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO₄
#8: Chemical	ChemComp-DG / 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE / Deoxyguanosine monophosphate Type: DNA linking / Mass: 347.221 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₇P / Comment: dGMP*YM
#9: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 22 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.67 Å³/Da / Density % sol: 53.99 % / Description: thin plate
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 6-10% (w/v) PEG 8000, 15 mM magnesium sulfate, and 50 mM MES adjusted at pH 6.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.9793 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 16, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9793 Å / Relative weight: 1
Reflection	Resolution: 2.71→30 Å / Num. obs: 38359 / % possible obs: 98.4 % / Redundancy: 25.3 % / B_iso Wilson estimate: 64.91 Å² / CC_1/2: 0.999 / CC star: 0.999 / R_sym value: 0.161 / Net I/σ(I): 20.33
Reflection shell	Resolution: 2.71→2.88 Å / Redundancy: 24.1 % / Mean I/σ(I) obs: 2.68 / Num. unique obs: 5620 / CC_1/2: 0.911 / CC star: 0.911 / R_sym value: 0.977 / % possible all: 90.9

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Processing

Software

Name	Version	Classification
XDS		data scaling
PHENIX	1.14_3260	refinement
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6OR7

6or7

Resolution: 2.72→29.52 Å / SU ML: 0.4372 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 29.306

	R_factor	Num. reflection	% reflection
R_free	0.2566	1885	5 %
R_work	0.1969	-	-
obs	0.1999	37715	98.11 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 65.1 Å²

Refinement step

Cycle: LAST / Resolution: 2.72→29.52 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7480	824	53	22	8379

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0075	8677
X-RAY DIFFRACTION	f_angle_d	0.9415	12000
X-RAY DIFFRACTION	f_chiral_restr	0.0524	1328
X-RAY DIFFRACTION	f_plane_restr	0.0063	1388
X-RAY DIFFRACTION	f_dihedral_angle_d	17.1419	5020

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 (%)
2.72-2.8	0.4892	112	0.4524	2119	X-RAY DIFFRACTION	75.78
2.8-2.88	0.3845	146	0.3078	2778	X-RAY DIFFRACTION	99.9
2.88-2.97	0.3269	145	0.2569	2755	X-RAY DIFFRACTION	99.93
2.97-3.08	0.3419	146	0.2473	2781	X-RAY DIFFRACTION	99.93
3.08-3.2	0.3119	145	0.2452	2782	X-RAY DIFFRACTION	99.93
3.2-3.35	0.3163	146	0.2457	2775	X-RAY DIFFRACTION	99.97
3.35-3.52	0.3283	147	0.228	2796	X-RAY DIFFRACTION	100
3.52-3.74	0.263	147	0.1959	2786	X-RAY DIFFRACTION	100
3.74-4.03	0.2378	147	0.1768	2801	X-RAY DIFFRACTION	100
4.03-4.44	0.2088	149	0.1582	2831	X-RAY DIFFRACTION	100
4.44-5.08	0.2071	148	0.1508	2813	X-RAY DIFFRACTION	100
5.08-6.39	0.2522	151	0.1823	2853	X-RAY DIFFRACTION	100
6.39-29.52	0.2077	156	0.1786	2960	X-RAY DIFFRACTION	99.84

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.900501641499	0.0125451487501	-0.203001675538	1.54455325513	-0.292591504716	0.96808398051	-0.201362356411	0.255472274779	-0.422293633161	-0.296396303482	0.0524049321675	0.272360005425	0.804947465255	-0.252932952212	-0.011411021211	0.678585845938	-0.0837146744956	-0.13658975718	0.513969566359	-0.0962276325978	0.682442869207	31.3264283212	-9.61973140739	-27.7638670602
2	1.71389495842	-0.330046487267	0.0719577558889	0.39260680671	0.0519418579369	0.295547392752	-0.344892930978	1.07033875416	0.704699683401	-0.922839729122	0.337541341088	-0.461104635266	-0.0976512999678	-0.239411477691	0.0232488390068	0.966933590698	-0.156707704895	-0.16731656559	0.640871638357	-0.224160389465	0.881743113732	38.984046702	-2.63514048886	-33.5429261493
3	0.903229238048	-0.578801695089	0.139288098362	0.465065933629	0.0380216409452	0.226169515322	-0.0914515695848	0.124326141085	-0.243097241154	-0.117460759597	0.065162176575	-0.0471682495901	0.0956594366368	-0.00539783551782	-7.26943561153E-5	0.467236253298	-0.0502267371488	-0.0157956144228	0.412218438048	-0.0234612743412	0.434423114028	38.2395565565	5.6429989611	-18.8270568726
4	0.0688000824988	-0.0828342693169	0.0761905295808	0.101522448553	-0.102669581935	0.134225998169	-0.355200904924	0.201853985577	-0.00605135779025	-0.440700041069	0.0723276327559	-0.0369338356412	0.403027033069	0.039580267086	0.00123272277354	0.982135587952	-0.197983183272	-0.115205090618	0.720267264906	-0.119897598278	0.692803462622	28.2765424172	-11.8223909591	-30.3750705865
5	0.248986237402	-0.0361199781718	0.0214757553036	1.75020176586	-0.541746748154	0.625174595421	0.012201952198	-0.0430745185624	-0.109407784753	-0.158766157953	0.0139193410322	-0.294558094297	0.268728288812	0.079429714178	-0.0005203255342	0.376969347572	0.0281836220764	-0.00630835553382	0.311445178339	-0.0423441025449	0.31058093407	48.301926103	8.99899814538	-21.1542729253
6	0.205536843424	0.177319828067	0.196548671258	1.7577606031	-0.269862806354	0.301234706687	-0.0361703417754	0.0633136622	0.225751730549	-0.219537319253	-0.13068677391	-0.427450407505	-0.111082948267	-0.0496654158515	-0.00150108633804	0.352930283356	-0.000114014592765	0.0173538130437	0.417185990163	0.0396571649429	0.375303787405	46.9667616213	31.8106242449	-30.7895196382
7	0.286277503965	-0.0901097335698	0.105212835866	1.30127994565	-0.256968041348	0.849137866604	-0.016902708812	-0.00808382915869	0.157768761124	0.102506897569	-0.136489454482	-0.286684895594	-0.208840693968	0.0723039215139	-6.50101734954E-5	0.36214667163	-0.0295036548127	0.0646203022966	0.38542381617	-0.0123313572051	0.455550361201	37.222987372	52.6688287504	-28.3494920455
8	1.1033360502	0.14844384929	-0.222907973044	0.648607643771	0.052432316481	2.13732370613	0.198264671768	0.132161497602	0.236878120641	-0.049402080391	-0.127983323771	-0.00518229539041	0.0121189551815	-0.0417908442758	-0.000113201141724	0.347845149785	0.0101114879366	0.0857687666808	0.294383239416	0.0709680962264	0.392803969011	23.8590079676	57.3553175622	-43.6344087308
9	0.102680245179	-0.120480920576	-0.0544557600633	0.133663662984	0.0654688975944	0.0822999100776	-0.137749069031	0.31248475286	-0.245840808231	0.375658511497	0.125541000491	1.27260396106	0.256964818076	-0.57757716052	-0.000674444443967	0.766231298812	-0.0234516328959	0.162662248509	0.744155524116	-0.0261155823127	1.00129902932	8.83241882088	15.2885115187	-8.61162747087
10	1.05081566904	-0.991270806007	0.198577922656	1.07126739466	0.111216064479	0.535126679226	-0.0287506101235	-0.050576842921	0.0243964988199	0.210522410257	0.0472511840537	0.096356894326	0.0218228662003	0.0537502886256	-0.00011489273041	0.450241025119	0.0538901419766	0.0171424483262	0.526312111637	0.0101315872164	0.358304601291	28.9808523341	20.9596682848	-6.19954573768
11	0.0986285332436	-0.0186405805063	-0.0591953324784	0.0771298986073	0.0125036424483	0.034865084298	-0.180262369238	-0.15924752101	-0.101090203831	-0.411663637191	0.118342356224	0.161788316366	-0.0745117986864	-0.0217142774517	-0.000438963914735	0.328700946632	0.0386398917157	-0.0448558215075	0.725190295221	0.0201765646651	0.674129370267	10.0148227677	21.6053378607	-11.6801194081
12	1.82452484308	0.074870630754	-0.210675520541	0.249786171254	0.269166533415	0.372555370498	0.154222980874	-0.193866163186	-0.604233138182	0.355747822391	-0.0223244759395	-0.0208081789632	-7.93535814509E-5	-0.0741754256282	0.68912422993	0.47134525777	0.0674265372034	0.159303703008	0.453923039904	0.166592599402	0.164088810603	21.7876449582	22.1354990288	-2.23614288944
13	0.975154006269	-0.440129149297	0.576807873276	0.966512737161	0.0417190587884	0.514570826862	0.0519283088829	-0.442191276944	-0.155284293337	0.266317701581	-0.130972738604	0.225556109891	-0.329299923779	0.304716914388	-0.00217256139749	0.64430913527	-0.12213836703	0.207144065055	0.617605013518	0.00658721021652	0.280607227557	12.3678467306	34.3870776525	10.5046105325
14	0.531407472525	0.133913132137	-0.38271148306	0.211921928147	0.128757501714	0.562062308908	0.622650377398	-0.933773187547	-0.0216591409811	0.19439624371	0.176868953884	0.412490102816	-0.943019906346	0.591558520913	0.068546983655	1.12273236848	-0.264086666082	0.0352059109432	1.04579432074	0.228736258745	0.556678528213	17.107521538	39.7476718148	9.93055857869
15	1.60503794548	0.524743448496	-0.796291489293	0.830759812402	-0.174309265381	1.3087602182	0.169080204383	-0.156091879363	0.272981250494	0.126676741185	-0.0654002473295	0.280432268552	-0.272700179734	-0.268219448191	-0.000109075522922	0.362560709978	0.00420906586412	0.104362632472	0.489005146099	-0.00680835830765	0.528674853559	10.3676425853	64.73470165	-23.141922047
16	2.29283529922	0.428744948422	-0.743658775882	1.86657235463	-0.281296301031	1.1328472773	-0.0297400822397	0.149699712999	0.233077295895	-0.0436457620868	0.0933449257158	-0.1590557981	-0.00930883659725	-0.0435576787028	-8.83911994096E-5	0.393187759334	0.0145922598447	0.0278555798727	0.449396119336	-0.0333166932306	0.335983473504	22.0139030373	43.9706878761	-13.5243125497
17	0.0107412173511	0.0322064985564	-0.0155297762544	0.118449537829	-0.0205920862362	0.0600941205454	-1.02116509063	0.51294693655	0.301447875081	-0.322431715944	0.16929884925	0.71682465773	0.0464979212041	-0.766563439183	0.00470348268888	0.482921146373	-0.0526518524337	0.056370812098	0.674465596679	-0.0223877582926	1.11345807916	9.05435518177	39.9438687592	-41.5432896237
18	0.0290570744879	0.0604680363801	0.0165474636286	0.165881656755	0.00742896592441	0.0421525579474	-0.129446519008	-0.201918904678	-0.622377351891	-0.505989561206	0.633965435846	0.539095455104	0.567100689525	0.0690593899041	0.00182942874433	0.585497298768	0.137964620773	-0.0935390965333	0.598572353647	0.0780303528086	0.692959731907	22.7722328018	37.6787057774	-35.2926095962
19	0.0750647022567	0.00333530952381	0.0312373250079	0.0479788402838	0.0368694550303	0.0379774827653	-0.224289104129	-0.0571079047767	-0.667304885012	0.366756174131	0.218572556716	-0.578696815934	-0.103347548626	-0.378875868111	-0.00182269252912	0.931481973239	0.111892673819	0.157606955242	0.640689759178	-0.0589399945554	1.04300171963	26.2891943449	22.041508755	-33.1042562964
20	0.0190364800373	-0.0265342830326	0.0185443109729	0.0325477608434	-0.0199960565978	0.0180872001913	0.24489565122	-0.287657974059	-0.123773841694	-0.0601937726367	0.192027821551	0.147540301376	-0.254288629783	-0.464784100087	0.00216321210324	0.715244100784	0.0628703653368	0.0251652792639	0.55462257488	0.0454251046444	0.488610008106	42.8074113906	14.4208024227	-33.8016128248
21	4.46204485792	-2.04189640303	0.816710978633	2.3769350475	0.89673047052	1.26435412924	-0.662576586882	0.38090939426	0.602182750592	-1.35357556912	0.185537441951	-1.02935779219	0.114677573625	-0.212548488097	-0.344324359797	0.941592091706	-0.154282391707	0.151179821331	0.544334901139	-0.00546106667829	0.61267488584	34.6561772841	4.61973063568	-33.3598012248
22	0.0133795464496	0.0131951577753	-0.00379570366684	0.063356253882	-0.0182730446079	0.036968890758	0.0280295007595	0.0659809376851	0.294478402558	-0.243295573308	-0.0745980712711	0.00248877397267	0.42220662409	0.133219976329	0.000383386979398	0.615723933921	-0.00691441725011	-0.215283749691	0.494705205915	0.0285147786698	0.48159862313	37.4696115748	19.3085812382	-28.1617998312
23	0.150722261905	0.120910541759	0.191090976282	0.491909093057	0.462590520288	0.481232851789	0.0703707296206	0.677215595835	-0.370161989598	0.624625603038	-0.464899272156	0.753956446687	0.0766654344973	-0.0265970947447	-0.00464192970678	0.784721210063	0.15425251235	-0.0140922591895	0.782053990394	0.0215946457576	0.739948805758	20.9767452173	32.3071454088	-36.0012854045
24	0.110374498981	0.0647070754434	0.00856129754228	0.0953895931117	-0.0238548439118	0.0449746434706	-1.02825302566	-0.0703655764201	-0.424205943186	0.525181621406	0.749027450324	-0.572455015143	-0.632969867948	-0.625532782724	0.00127242084914	0.61224009206	0.037043357809	0.0392797797315	0.730042791287	0.0783210791016	1.03898452872	5.60533366168	49.6080769724	-42.3121771512

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:62)
2	X-RAY DIFFRACTION	2	(chain A and resid 63:79)
3	X-RAY DIFFRACTION	3	(chain A and resid 80:125)
4	X-RAY DIFFRACTION	4	(chain A and resid 126:142)
5	X-RAY DIFFRACTION	5	(chain A and resid 143:277)
6	X-RAY DIFFRACTION	6	(chain A and resid 278:387)
7	X-RAY DIFFRACTION	7	(chain A and resid 388:448)
8	X-RAY DIFFRACTION	8	(chain A and resid 449:555)
9	X-RAY DIFFRACTION	9	(chain B and resid 6:16)
10	X-RAY DIFFRACTION	10	(chain B and resid 17:82)
11	X-RAY DIFFRACTION	11	(chain B and resid 83:86)
12	X-RAY DIFFRACTION	12	(chain B and resid 96:153)
13	X-RAY DIFFRACTION	13	(chain B and resid 154:204)
14	X-RAY DIFFRACTION	14	(chain B and resid 205:240)
15	X-RAY DIFFRACTION	15	(chain B and resid 241:324)
16	X-RAY DIFFRACTION	16	(chain B and resid 325:428)
17	X-RAY DIFFRACTION	17	(chain P and resid 805:808)
18	X-RAY DIFFRACTION	18	(chain P and resid 809:812)
19	X-RAY DIFFRACTION	19	(chain P and resid 813:816)
20	X-RAY DIFFRACTION	20	(chain P and resid 818:821)
21	X-RAY DIFFRACTION	21	(chain T and resid 704:707)
22	X-RAY DIFFRACTION	22	(chain T and resid 708:711)
23	X-RAY DIFFRACTION	23	(chain T and resid 712:721)
24	X-RAY DIFFRACTION	24	(chain T and resid 722:724)

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