PDB-8cxx: CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA...

ID or keywords:

Entry

Database: PDB / ID: 8cxx

Title

CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 6

Components

DNA Strand 1
DNA Strand 2
Site-specific DNA-methyltransferase (adenine-specific)

Keywords

DNA BINDING PROTEIN/DNA / DNA Adenine Methylation / PROTEIN-DNA COMPLEX / TRANSFERASE / DNA BINDING PROTEIN / DNA BINDING PROTEIN-DNA complex

Function / homology

Function and homology information

site-specific DNA-methyltransferase (adenine-specific) / site-specific DNA-methyltransferase (adenine-specific) activity / DNA modification / methylation / nucleic acid binding
Similarity search - Function

Biological species

Clostridioides difficile 630 (bacteria)

Clostridioides difficile (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 2.34 Å

Authors

Horton, J.R. / Zhou, J. / Cheng, X.

Funding support

United States, 1items

Citation

Journal: J.Med.Chem. / Year: 2023
Title: Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence.
Authors: Zhou, J. / Horton, J.R. / Menna, M. / Fiorentino, F. / Ren, R. / Yu, D. / Hajian, T. / Vedadi, M. / Mazzoccanti, G. / Ciogli, A. / Weinhold, E. / Huben, M. / Blumenthal, R.M. / Zhang, X. / ...

History

Deposition	May 22, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 11, 2023	Provider: repository / Type: Initial release
Revision 1.1	Jan 18, 2023	Group: Structure summary / Category: struct / Item: _struct.title
Revision 1.2	Jan 25, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year / _citation_author.identifier_ORCID
Revision 1.3	Oct 25, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	8cxx.cif.gz	888.8 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	8cxx_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	8cxx_full_validation.pdf.gz	1.5 MB	Display
Data in XML	8cxx_validation.xml.gz	62 KB	Display
Data in CIF	8cxx_validation.cif.gz	87.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cx/8cxx ftp://data.pdbj.org/pub/pdb/validation_reports/cx/8cxx	HTTPS FTP

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Related structure data

Related structure data	8cxsC 8cxtC 8cxuC 8cxvC 8cxwC 8cxyC 8cxzC 8cy0C 8cy1C 8cy2C 8cy3C 8cy4C 8cy5C 7lnjS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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) #168 - Dec 2013 DNA Helicase similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #253 - Jan 2021 Expressome similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #135 - Mar 2011 Integrase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #227 - Nov 2018 Telomerase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #84 - Dec 2006 Transposase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #125 - May 2010 Parvoviruses similarity (1) #131 - Nov 2010 Inteins similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #23 - Nov 2001 DNA similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#67 - Jul 2005
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DNA Helicase
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Thymine Dimers
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Enhanceosome
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RecA and Rad51
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Sliding Clamps
similarity (1)
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Catabolite Activator Protein
similarity (1)
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Topoisomerase
similarity (1)
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Zinc Fingers
similarity (1)
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similarity (1)
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Parvoviruses
similarity (1)
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Inteins
similarity (1)
#160 - Apr 2013
Actinomycin
similarity (1)
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Two-component Systems
similarity (1)
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similarity (1)
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Fetal Hemoglobin
similarity (1)
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similarity (1)
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similarity (1)
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HIV Reverse Transcriptase
similarity (1)
#39 - Mar 2003
lac Repressor
similarity (1)
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similarity (1)
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Twenty Years of Molecules
similarity (1)

Deposited unit

A: Site-specific DNA-methyltransferase (adenine-specific)

B: Site-specific DNA-methyltransferase (adenine-specific)

C: Site-specific DNA-methyltransferase (adenine-specific)

D: DNA Strand 1

E: DNA Strand 2

F: DNA Strand 1

G: DNA Strand 2

H: DNA Strand 1

I: DNA Strand 2

hetero molecules

235 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Site-specific DNA-methyltransferase (adenine-specific)

D: DNA Strand 1

E: DNA Strand 2

hetero molecules

defined by author&software
Evidence: isothermal titration calorimetry
78.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Site-specific DNA-methyltransferase (adenine-specific)

F: DNA Strand 1

G: DNA Strand 2

hetero molecules

defined by author&software
78.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Site-specific DNA-methyltransferase (adenine-specific)

H: DNA Strand 1

I: DNA Strand 2

hetero molecules

defined by author&software
78 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	81.757, 161.469, 230.266
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

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Protein , 1 types, 3 molecules ABC

#1: Protein	Site-specific DNA-methyltransferase (adenine-specific) / CamA methyltransferase Mass: 68887.172 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridioides difficile 630 (bacteria) Strain: 630 / Gene: CD630_27580 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta References: UniProt: Q183J3, site-specific DNA-methyltransferase (adenine-specific)

#1: Protein

Site-specific DNA-methyltransferase (adenine-specific) / CamA methyltransferase

Mass: 68887.172 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Clostridioides difficile 630 (bacteria)
Strain: 630 / Gene: CD630_27580 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta
References: UniProt: Q183J3, site-specific DNA-methyltransferase (adenine-specific)

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DNA chain , 2 types, 6 molecules DFHEGI

#2: DNA chain	DNA Strand 1 Mass: 4232.795 Da / Num. of mol.: 3 / Source method: obtained synthetically / Source: (synth.) Clostridioides difficile (bacteria)
#3: DNA chain	DNA Strand 2 Mass: 4325.825 Da / Num. of mol.: 3 / Source method: obtained synthetically / Source: (synth.) Clostridioides difficile (bacteria)

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Non-polymers , 4 types, 546 molecules

#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: K
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-T9I / N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine Mass: 383.401 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₉H₂₁N₅O₄ / Feature type: SUBJECT OF INVESTIGATION
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 523 / 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: 3.27 Å³/Da / Density % sol: 62.4 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop Details: 21~24% (w/v) polyethylene glycol 3350, 0.1 M Tris-HCl pH 7.0~7.5, 0.28 M potassium citrate PH range: 7.0-7.5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 14, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.34→44.29 Å / Num. obs: 123740 / % possible obs: 96.5 % / Redundancy: 12.1 % / B_iso Wilson estimate: 42.23 Å² / R_merge(I) obs: 0.165 / R_pim(I) all: 0.048 / Net I/σ(I): 14.4
Reflection shell	Resolution: 2.34→2.43 Å / Redundancy: 8.1 % / R_merge(I) obs: 1.46 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 9585 / CC_1/2: 0.503 / CC star: 0.818 / R_pim(I) all: 0.499

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
SERGUI		data collection
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: 7LNJ

7lnj

Resolution: 2.34→44.29 Å / SU ML: 0.2909 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.6385
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2076	1996	1.62 %
R_work	0.1807	121424	-
obs	0.1811	123420	96.19 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 53.4 Å²

Refinement step

Cycle: LAST / Resolution: 2.34→44.29 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13447	1704	143	523	15817

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0037	15786
X-RAY DIFFRACTION	f_angle_d	0.6252	21611
X-RAY DIFFRACTION	f_chiral_restr	0.0444	2361
X-RAY DIFFRACTION	f_plane_restr	0.0043	2469
X-RAY DIFFRACTION	f_dihedral_angle_d	16.9726	6062

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 (%)
2.34-2.4	0.4106	104	0.3382	6363	X-RAY DIFFRACTION	71.47
2.4-2.47	0.3722	123	0.2775	7457	X-RAY DIFFRACTION	83.65
2.47-2.54	0.2718	137	0.2666	8341	X-RAY DIFFRACTION	93.61
2.54-2.62	0.2841	145	0.2602	8836	X-RAY DIFFRACTION	98.93
2.62-2.72	0.3068	146	0.2556	8905	X-RAY DIFFRACTION	99.69
2.72-2.83	0.2724	148	0.2308	8931	X-RAY DIFFRACTION	99.71
2.83-2.95	0.2658	147	0.2123	8915	X-RAY DIFFRACTION	99.77
2.95-3.11	0.2409	147	0.2052	8962	X-RAY DIFFRACTION	99.78
3.11-3.3	0.2216	147	0.1979	8988	X-RAY DIFFRACTION	99.93
3.3-3.56	0.1939	149	0.1654	9009	X-RAY DIFFRACTION	99.96
3.56-3.92	0.2001	149	0.1557	9027	X-RAY DIFFRACTION	99.91
3.92-4.48	0.1454	149	0.136	9073	X-RAY DIFFRACTION	99.9
4.48-5.65	0.1557	150	0.141	9158	X-RAY DIFFRACTION	99.97
5.65-44.29	0.1732	155	0.1601	9459	X-RAY DIFFRACTION	99.76

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	1.61521514611	0.118167345948	-0.372419537287	7.39114851681	5.34306593722	7.65469187925	-0.0749178700204	-0.0192068566069	-0.0291725682066	0.583272001118	-0.0463583007153	0.232611964293	0.123157196602	-0.300214107827	0.140009797274	0.361517898965	0.0531716985311	0.0530390634421	0.255120905873	-0.00932393048654	0.311415623551	-32.0781831805	1.1368513033	35.7391647635
2	0.823528511265	0.443350540297	0.180957544174	1.19818846029	0.333356529069	6.17522610871	0.0488668037861	-0.0167168053858	0.30710671074	-0.186545219356	-0.0683807313485	0.219683355584	-1.09791813769	-0.706619698994	-0.0301838779746	0.600645796861	0.140719262312	-0.000234167273172	0.383788542318	-0.0422372115987	0.456186983719	-34.7255013479	11.2094222118	29.2233764373
3	2.30747051172	0.0672521899491	0.0652333672429	3.6381492987	1.22789920914	5.03332768033	0.0888589178221	0.0791730444565	0.193361571154	-0.175652614919	-0.0267210487579	-0.113719401627	-0.489908286644	0.165897358833	-0.0684982008694	0.308785887102	0.000491036089015	0.0702941290572	0.261596811509	-0.0517036144254	0.268289646223	-21.5061136314	-6.55896671533	16.2537815894
4	3.15912835763	-4.2761003223	-1.4553362859	7.23428399982	2.1175240954	3.36438487118	-0.129563385021	-0.198194620973	-0.13958608165	0.551084421012	0.177775946163	0.0894385283179	-0.0254485543451	0.184295790465	-0.0480670727055	0.380215746887	-0.0314631494631	-0.0132984343034	0.346144984796	-0.00824308378531	0.195256080351	-18.2799330362	-20.0877354569	28.173065797
5	2.54165883697	-0.636137239349	0.961406134487	3.49751675019	-1.1296541139	3.06534199419	0.0180959124637	0.551455377628	-0.0278712629837	-0.694989642878	0.0133211871091	0.317247576708	0.195049227701	-0.130855444916	-0.0385148859346	0.290825388586	-0.0159308112686	0.0191365552689	0.452515277654	-0.0403649576325	0.240870410429	-25.0608980351	-27.1265980101	-13.2962855084
6	1.3829057887	-0.46663861562	0.728429533092	3.10188820992	-1.64211118604	2.72659177612	-0.0195386257674	0.0697551886578	-0.13662048515	-0.153411336705	-0.0674720167179	-0.118093351014	0.208043490928	0.276160596113	0.0792633194937	0.174266937607	-0.00739453809771	0.0683800323923	0.325514874781	-0.0318387276883	0.22583395042	-14.743551797	-35.6220377652	3.60371199678
7	3.00007681251	-0.833551630577	2.81167604666	1.1502421215	-1.41177576485	5.65049285375	-0.0923064423021	0.137931317692	0.252578799257	0.0835947774211	-0.119852280145	-0.103491264683	-0.627403318666	0.082955350131	0.189605392278	0.474255654675	0.0695404689245	0.0595584005964	0.276466584929	0.0932380365061	0.342791270771	-14.5389289959	14.069203405	-57.2536460906
8	2.87981012685	-0.817459187587	1.32320410129	2.55973290468	-1.04653761521	3.34791609555	0.0519882976499	-0.0371051095234	0.0977418716497	-0.0474744587873	0.0292525881425	0.214635851664	-0.225789592225	-0.340134308794	-0.097910080453	0.286127191981	0.06347900237	0.0459227669765	0.269750978051	0.0744736337413	0.267566442063	-13.3325767487	1.83659618739	-41.437136336
9	5.49099192047	-0.368881425211	0.333080832326	5.28046293809	-1.23563727058	4.15541295335	0.0927057556728	0.46526137876	0.145112114801	-0.759882278349	-0.103175831585	-0.629138965072	0.309060663311	0.610170455649	-0.0229087852246	0.493002740742	0.166651259968	0.0425839962899	0.459162411852	0.0461526271454	0.352845317612	0.0785198662747	-9.1636204764	-53.8130841777
10	1.76258853116	-1.17050375363	-0.232550764335	2.40917154034	-0.12194035441	2.29690510374	0.128987773532	-0.0398034913809	-0.0182729019813	-0.0578322089355	0.0328596917241	-0.066456671032	0.162459009985	0.143754013507	-0.158736755353	0.197719961925	-0.0267468099246	-0.0250276559757	0.222768173678	0.0645665059788	0.249584767881	8.56862009216	-18.3815458984	-21.7057038904
11	3.0453315277	1.2647873064	0.297152143965	1.96458480406	1.7280969775	5.53435573885	-0.0232318068449	-1.06371315638	0.243811320621	1.30573612593	0.149229839433	-0.203366268427	-0.264266284257	0.168566825397	-0.0661073019333	1.26290968774	0.10056429357	-0.0622317800025	0.706522075583	-0.0651631011259	0.523241369694	23.552106705	53.0843297223	-7.9529086556
12	2.13204880918	-0.682682359488	-0.520315915367	3.95214985436	2.32832025138	3.74346672845	-0.259013361991	-0.535285727152	-0.187793637816	1.12514813086	0.0489086658785	0.194539134463	0.565710925311	-0.0848341225246	0.222222558168	0.698915716562	0.0699516678523	0.123749841652	0.404847270527	0.0793465994211	0.47896759533	18.8651102042	36.9615058637	-20.9604325704
13	0.860190047481	1.52389996517	-1.33288668632	6.0930318605	-1.02655754217	9.56284977915	-0.0376588260556	0.155472955917	0.311988896662	0.640914990592	-0.132471324949	0.543998778256	-0.0909740865938	-0.796882331007	0.122128646211	0.522849323191	0.0595228157167	0.0162031442147	0.310236116249	-0.0344157577178	0.382972117285	18.579917977	47.7531642965	-27.5708168877
14	1.46851737335	2.41651058213	1.24083363244	4.69222642291	1.24556890822	5.29650288543	0.0946616253993	-0.159910568871	0.431492476619	-0.0967347647779	-0.10336627655	0.31849958519	-0.756748162402	-0.169717613216	0.095210779309	0.549698634237	0.0797052694759	0.0546320125597	0.361040636272	-0.022887692001	0.540833727712	16.1286604287	56.3122817292	-33.2501263393
15	3.58965579233	-1.83557065395	0.00093298380767	2.56013200794	0.173445521786	1.38422195687	0.0352396788192	0.147466735913	0.148288848454	-0.211056701153	-0.0953018320441	0.0435117733774	0.0255570776863	0.0421135830985	0.0414813192332	0.352273892536	-0.00713172253285	0.0419958932657	0.233299968098	0.0494719905059	0.395476781012	24.3148533803	30.6330699033	-53.1975007257
16	6.4257322948	1.76094872512	-2.06448325952	0.947017496025	-2.32335902037	7.72904876386	-0.133617686792	0.0543049182448	-1.00075840525	0.0815061157531	-0.080481989126	0.073780381323	1.16811510122	0.683820842663	0.160363152316	0.589253374713	0.163351443735	0.0164882394486	0.395744321785	0.10317205391	0.648210201658	42.9051962084	13.1146203537	-47.0736581913
17	1.96606663999	-1.21841608343	0.344069896793	2.45310293058	-0.391865377431	1.97132685048	0.0761308804634	0.0350846263654	-0.211678250151	-0.404776662705	-0.0990534381465	0.302751964915	0.0327672077749	-0.091116394718	0.0128586381287	0.36754735733	-0.00828083046447	0.0408441027331	0.253394299218	0.0303709819043	0.472382910049	19.197644725	30.8127620925	-54.043038828
18	7.51041098886	-4.76708259063	-1.03820894386	8.27642293121	0.220227040325	3.70068773264	0.252738569626	0.540893079111	0.326498153507	-1.03908214249	-0.188648001371	0.331196977512	-0.300027905381	-0.188311152229	-0.0830591326195	0.672074156932	0.0711603257243	-0.154714206404	0.34549109787	0.0632046907293	0.415178911735	13.5521028697	44.1255588109	-67.9118421749
19	0.627130456366	-0.938692284872	0.925712711371	2.7335880637	-0.652404384183	1.77217258047	-0.269783106059	0.124834516342	-0.579290923548	-0.0372116741985	-0.0291728985745	0.696971973856	0.460052804031	-1.12354702951	0.263860303077	0.268902052714	-0.190042838841	0.0387032359363	0.589790767949	-0.108223690412	0.442083038346	-28.7336400555	-19.318511446	2.39821354492
20	1.65035378444	-0.47866041627	0.465182161895	3.91262560973	-0.967759372399	4.22618755309	0.152697598933	-0.611649501203	0.160515104001	0.606699959214	-0.164909873732	1.2784772632	-0.0419458381745	-1.01864964452	-0.058888075579	0.31203294426	-0.0801476437521	0.18899330218	0.616223811874	-0.0827267621919	0.479467424744	-32.6832442204	-20.4305704508	4.57345494548
21	2.16312725605	-0.392147339683	-2.01770304781	1.37802111404	-0.414323847413	2.26135932453	0.247219170714	-0.349081912277	0.349544781571	-0.0479211384041	-0.21435426669	-0.393488885892	-0.446187462763	0.77466941708	-0.0699652638721	0.283855952407	-0.100844266768	0.0385558843152	0.426318782341	0.0648335822135	0.346952645638	5.07622838698	-2.52657194746	-25.5531681188
22	1.29462296402	0.593021960394	-0.232598072892	2.83915127695	-1.93369094981	3.47341780935	0.0657664252347	0.0861752170507	0.350281533093	-0.340988608872	-0.12563800196	-0.500138392439	-0.300445577147	0.387705750695	0.122337701114	0.363807858858	-0.0450524502888	0.101152867254	0.236794651296	0.0299321087328	0.405415512552	8.06414510026	-0.0124783721054	-28.5038699818
23	2.44590837424	-1.24590474165	0.490132943119	1.80437844269	1.71798244319	4.71430706095	-0.293713175663	0.259676800003	0.319898683564	-0.36847686068	0.156555204573	-1.07025815607	-0.416133271408	0.716928581674	0.190255277409	0.45706169986	-0.0690246653615	0.126520821803	0.433408631141	0.201652962838	0.817797669007	31.5523533492	32.9174790552	-41.7424332258
24	1.70302313152	-2.27551882844	-1.36443978444	3.08028096841	1.01987557723	6.19882147476	-0.129217931981	-0.594922060548	0.696653392477	0.108546661252	-0.266768075452	-1.03384036387	-0.857647117694	1.07621165501	0.282167743704	0.398778305533	-0.131244728687	-0.139234745098	0.491758395624	0.136265429634	0.815638249772	34.744352534	36.7759569196	-41.4208788989

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 28 through 90 )	A	A	28 - 90	1 - 63
2	2	chain 'A' and (resid 91 through 160 )	A	A	91 - 160	64 - 129
3	3	chain 'A' and (resid 161 through 259 )	A	A	161 - 259	130 - 228
4	4	chain 'A' and (resid 260 through 333 )	A	A	260 - 333	229 - 302
5	5	chain 'A' and (resid 334 through 428 )	A	A	334 - 428	303 - 397
6	6	chain 'A' and (resid 429 through 577 )	A	A	429 - 577	398 - 546
7	7	chain 'B' and (resid 28 through 130 )	B	B	28 - 130	1 - 103
8	8	chain 'B' and (resid 131 through 273 )	B	B	131 - 273	104 - 246
9	9	chain 'B' and (resid 274 through 311 )	B	B	274 - 311	247 - 284
10	10	chain 'B' and (resid 312 through 577 )	B	B	312 - 577	285 - 550
11	11	chain 'C' and (resid 28 through 128 )	C	C	28 - 128	1 - 101
12	12	chain 'C' and (resid 129 through 246 )	C	C	129 - 246	102 - 209
13	13	chain 'C' and (resid 247 through 273 )	C	C	247 - 273	210 - 236
14	14	chain 'C' and (resid 274 through 311 )	C	C	274 - 311	237 - 274
15	15	chain 'C' and (resid 312 through 399 )	C	C	312 - 399	275 - 362
16	16	chain 'C' and (resid 400 through 428 )	C	C	400 - 428	363 - 391
17	17	chain 'C' and (resid 429 through 535 )	C	C	429 - 535	392 - 498
18	18	chain 'C' and (resid 536 through 577 )	C	C	536 - 577	499 - 540
19	19	chain 'D' and (resid 1 through 14 )	D	D	1 - 14
20	20	chain 'E' and (resid 1 through 14 )	E	E	1 - 14
21	21	chain 'F' and (resid 1 through 14 )	F	F	1 - 14
22	22	chain 'G' and (resid 1 through 14 )	G	G	1 - 14
23	23	chain 'H' and (resid 1 through 14 )	H	H	1 - 14
24	24	chain 'I' and (resid 1 through 14 )	I	I	1 - 14

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