PDB-8dba: Crystal structure of dodecameric KaiC

ID or keywords:

Entry

Database: PDB / ID: 8dba

Title

Crystal structure of dodecameric KaiC

Components

Circadian clock protein KaiC

Keywords

CIRCADIAN CLOCK PROTEIN / autokinase

Function / homology

Function and homology information

kinase activity / non-specific serine/threonine protein kinase / ATP hydrolysis activity / ATP binding / metal ion binding
Similarity search - Function

Biological species

Cereibacter sphaeroides (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.5 Å

Authors

Padua, R.A.P. / Grant, T. / Pitsawong, W. / Hoemberger, M.S. / Otten, R. / Bradshaw, N. / Grigorieff, N. / Kern, D.

Funding support

United States, 1items

Citation

Journal: Nature / Year: 2023
Title: From primordial clocks to circadian oscillators.
Authors: Warintra Pitsawong / Ricardo A P Pádua / Timothy Grant / Marc Hoemberger / Renee Otten / Niels Bradshaw / Nikolaus Grigorieff / Dorothee Kern /

Abstract: Circadian rhythms play an essential part in many biological processes, and only three prokaryotic proteins are required to constitute a true post-translational circadian oscillator. The evolutionary ...

History

Deposition	Jun 14, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 22, 2023	Provider: repository / Type: Initial release
Revision 1.1	Apr 5, 2023	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_PubMed / _citation.title ..._citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Apr 19, 2023	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	Oct 25, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation_author / pdbx_initial_refinement_model Item: _citation_author.identifier_ORCID
Revision 1.4	Dec 25, 2024	Group: Advisory / Derived calculations / Structure summary Category: pdbx_entry_details / pdbx_validate_close_contact ...pdbx_entry_details / pdbx_validate_close_contact / struct_conn / struct_conn_type Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8dba.cif.gz	4 MB	Display	PDBx/mmCIF format
PDB format	pdb8dba.ent.gz	2.8 MB	Display	PDB format
PDBx/mmJSON format	8dba.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8dba_validation.pdf.gz	10.9 MB	Display	wwPDB validaton report
Full document	8dba_full_validation.pdf.gz	10.9 MB	Display
Data in XML	8dba_validation.xml.gz	227.1 KB	Display
Data in CIF	8dba_validation.cif.gz	285.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/db/8dba ftp://data.pdbj.org/pub/pdb/validation_reports/db/8dba	HTTPS FTP

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Related structure data

Related structure data	29505C 29506C 29507C 29508C 29509C 29510C 8db3C 8fwiC 8fwjC 1tf7S 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	#97 - Jan 2008 Circadian Clock Proteins similarity (6)

Deposited unit

A: Circadian clock protein KaiC

B: Circadian clock protein KaiC

C: Circadian clock protein KaiC

D: Circadian clock protein KaiC

E: Circadian clock protein KaiC

F: Circadian clock protein KaiC

G: Circadian clock protein KaiC

H: Circadian clock protein KaiC

I: Circadian clock protein KaiC

J: Circadian clock protein KaiC

K: Circadian clock protein KaiC

L: Circadian clock protein KaiC

hetero molecules

762 kDa, 12 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)	105.110, 136.090, 146.200
Angle α, β, γ (deg.)	93.130, 94.430, 108.090
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

#1: Protein	Circadian clock protein KaiC Mass: 62582.062 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Cereibacter sphaeroides (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: B9KWX8
#2: Chemical	... ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE Mass: 427.201 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#3: Chemical	... ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 23 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 67 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	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: 2.63 Å³/Da / Density % sol: 53.23 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop Details: 0.1 M HEPES sodium pH 7.5, 0.2 M Magnesium chloride hexahydrate, 30% v/v PEG 400

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.1 / Wavelength: 1.0001 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 12, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.0001 Å / Relative weight: 1
Reflection	Resolution: 3.5→48.1 Å / Num. obs: 94643 / % possible obs: 97.62 % / Redundancy: 1.9 % / B_iso Wilson estimate: 90.79 Å² / CC_1/2: 0.937 / Net I/σ(I): 2.57
Reflection shell	Resolution: 3.5→3.625 Å / Mean I/σ(I) obs: 0.73 / Num. unique obs: 9047 / CC_1/2: 0.128

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
MOSFLM		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1tf7

1tf7

Resolution: 3.5→48.1 Å / SU ML: 0.5624 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 31.0869
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2793	1988	2.11 %
R_work	0.2356	92163	-
obs	0.2365	94151	97.66 %

Solvent computation

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

Displacement parameters

B_iso mean: 104.25 Å²

Refinement step

Cycle: LAST / Resolution: 3.5→48.1 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	46721	0	671	67	47459

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0024	48118
X-RAY DIFFRACTION	f_angle_d	0.6296	65018
X-RAY DIFFRACTION	f_chiral_restr	0.0401	7379
X-RAY DIFFRACTION	f_plane_restr	0.0039	8410
X-RAY DIFFRACTION	f_dihedral_angle_d	7.6263	6914

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 (%)
3.5-3.59	0.3715	133	0.3467	6299	X-RAY DIFFRACTION	93.33
3.59-3.68	0.3325	141	0.3174	6482	X-RAY DIFFRACTION	96.64
3.68-3.79	0.3253	143	0.3022	6586	X-RAY DIFFRACTION	97.54
3.79-3.92	0.3568	143	0.2925	6570	X-RAY DIFFRACTION	97.77
3.92-4.06	0.3569	143	0.276	6653	X-RAY DIFFRACTION	98.09
4.06-4.22	0.3174	143	0.2664	6630	X-RAY DIFFRACTION	98.06
4.22-4.41	0.2814	142	0.226	6573	X-RAY DIFFRACTION	98.06
4.41-4.64	0.2668	143	0.2002	6614	X-RAY DIFFRACTION	98.3
4.64-4.93	0.242	143	0.1994	6623	X-RAY DIFFRACTION	98.26
4.93-5.31	0.2404	143	0.2086	6646	X-RAY DIFFRACTION	98.35
5.31-5.85	0.2431	143	0.2326	6635	X-RAY DIFFRACTION	98.27
5.85-6.69	0.3106	143	0.2428	6615	X-RAY DIFFRACTION	98.37
6.69-8.42	0.2535	143	0.2216	6639	X-RAY DIFFRACTION	98.33
8.42-48.1	0.2338	142	0.1921	6598	X-RAY DIFFRACTION	97.82

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	4.64511456811	-0.119728384664	-0.111005825571	2.48701041912	-0.0257453715118	3.50140283156	-0.244502767106	-1.07675578041	-0.748778427465	1.21315649532	0.177111508095	-0.015260636771	0.768086161691	-0.163151393489	0.089803959575	1.52706153821	-0.0862876787782	0.0121137318973	0.861798804447	0.0270999949682	0.676258843245	20.549	-45.497	149.702
2	2.39246894072	0.324670945433	0.506980265303	3.4120265979	-2.26045622358	3.11945404532	0.161115481772	-0.141223919583	-0.0825062307266	0.251580421065	-0.222900773279	-0.172085291744	0.0916597356465	0.173301023412	0.158723012167	0.997400293512	-0.112620941891	-0.165240619837	0.508745315979	0.119326957015	0.626055032077	31.217	-5.661	130.856
3	1.85882918364	-0.0916429941842	-0.467445887933	6.96235509937	-2.63312649796	3.38121613204	0.281283345537	-0.0506094774955	0.355537482228	0.554341130255	-0.0359651911298	-1.14959704973	0.539527133199	0.474472875003	1.58525235756	0.531594860341	-0.170051776837	0.15445844596	0.611697050149	0.899858426878	1.34670582816	35.887	49.915	97.403
4	2.4478978105	-0.275141447679	-0.24687166335	1.82285039586	-0.617991486398	3.45388063563	-0.175894638781	-0.314879913211	-0.742498761784	0.18619006772	-0.083086658929	0.134224333258	0.322486206706	-0.376598578024	0.231936419816	1.12676712633	-0.121153828885	0.225870625099	0.6952551882	-0.127201776749	0.863073088023	-8.015	-45.576	137.948
5	4.87319339887	0.370553791844	1.06484413702	4.00717425382	-0.587673786673	2.90772737842	0.15453841114	-0.188424223775	-0.127990647764	0.336597137113	0.0220767460917	0.199477504518	0.0515431509334	-0.333424607788	-0.123154381474	0.909441603398	-0.0191018357549	0.0494708907151	0.463052718124	0.12343732967	0.577503071193	1.712	-3.576	124.42
6	0.280916819155	1.44649151294	-1.07390519484	6.10010091598	-3.24171546967	2.55192178439	-0.679859645183	0.0354390262297	-0.0290054490724	0.162446517586	0.496792132776	-0.902036785294	-0.0357926351999	-0.769806085699	0.0833618393151	1.10824073153	-0.115130719288	-0.236298502947	0.696679127057	0.233549150047	1.12834739687	16.84	53.612	93.227
7	2.90969562889	-0.262573672908	-0.395367117186	1.96746914085	-0.585812217516	4.02396544431	-0.0952461903235	-0.884408606413	-0.621899882356	0.828553179342	-0.0465711005866	-0.148069705294	0.865769820513	0.114305798863	0.0917081069044	1.11520832917	0.108944394816	-0.175271104229	0.853099545522	0.081572761413	0.715057133025	44.425	-55.86	133.117
8	1.02265919783	0.470863150927	-0.0419224077839	3.66658086376	-2.81894425162	1.92425965459	-0.0645873120245	0.154876065447	0.109232108291	0.747850282258	-0.289381956222	-1.74324268549	-0.247297356435	0.552580199459	0.398691598925	0.686571476702	-0.0243615287445	-0.126766766612	0.842503888974	-0.110475861576	0.804600078831	49.473	-25.51	123.248
9	2.70044993519	0.093303700486	-1.03208110542	2.92462232645	1.0880039176	5.09299905645	0.0576947465098	-0.302088796278	-0.325890058033	0.144978652552	-0.128987792808	-0.42164209139	0.230123296595	0.410903111503	0.0518009495409	0.614278538715	-0.0447848630108	-0.264236628866	0.597126149207	0.269355467008	0.780900149417	50.331	-15.322	108.485
10	1.07560501881	0.426794691363	-0.335692203763	5.05253588503	-2.18020295042	1.2817579682	-0.773319362039	-0.189207256121	-0.337229867793	-0.210697809007	0.955026981557	0.056999021069	0.108032220663	-0.0411607491585	-0.100598631581	1.470433978	0.149036487567	-0.0978841586747	0.573772712447	0.25008797002	0.977672772336	46.181	47.721	80.971
11	3.0771428561	-0.790044822047	-0.173376722649	6.57089963276	-0.0115343641613	4.31520383985	-0.181563033557	-0.058051760419	-0.819420994797	0.703003263584	0.168212567541	0.285571477914	0.484589940994	-0.174056278659	0.0165896137757	0.622791208397	0.00857634870818	-0.0365367864541	0.544238625424	0.0046263738057	0.751827659261	10.102	-68.881	93.642
12	1.51644969198	0.99998291491	-0.754577995806	2.8272731013	-2.43797242017	1.61448814805	-0.0318743168639	0.112372122217	-0.295008072208	0.240482186227	0.0509841571121	-0.0552234207206	0.145494856598	0.0479399807158	-0.0198535446843	0.790059637391	-0.148521878896	-0.165728660119	0.56847670335	0.0946368509538	0.817198209896	11.915	-14.188	74.867
13	4.42036275112	-1.39891382871	-0.693334428832	2.63382893198	0.797892531794	4.0074286984	-0.359919729142	-0.849567915323	-0.310525565898	0.661985788094	0.211386471737	-0.144212760926	0.598669052842	-0.0884399383626	0.18256775941	0.751295964513	0.0197131364367	-0.0793670237119	0.525081270243	0.149813454288	0.612456635019	38.382	-68.14	105.358
14	0.647774464465	-0.682108376591	0.261693600013	2.42693906581	-2.36775842037	2.22303387701	0.0742811847415	0.222813246509	0.00854943036812	-0.159281476486	-0.33723053811	-0.430368699401	-0.0998493399837	0.339554977646	0.164001834851	0.703721204956	-0.0451744386102	-0.101532353216	0.635312537093	-0.0192538417218	0.595025719918	45.867	-32.875	90.678
15	3.61499427239	-0.457412351307	1.56011065692	4.04304807088	-0.71764944085	3.60026663603	-0.00295206935684	-0.0813924940464	-0.66967974134	0.0143466101307	0.101182500358	0.330188448894	0.230403653758	-0.108792266062	-0.0214718497121	0.730383205522	-0.0670200735823	0.0221892821664	0.427626203184	0.0694160762193	0.745611371574	38.471	-24.942	82.498
16	0.504948744799	1.61197699203	0.564733309584	6.9688665018	-1.75296155255	1.71990584407	-0.781343774457	0.26133004846	0.133750712004	-0.569406491958	1.30257076914	0.451323257157	0.2665516164	-0.345938956242	-0.294967337229	1.17183319845	-0.0470683637397	-0.104438467988	0.759399940394	0.24016192576	1.26499771341	37.842	35.189	66.504
17	4.32191438758	1.62908460558	-1.10360275303	4.4017140761	-0.515365569253	2.96806706074	0.125515889431	-0.187991122929	-0.598315914647	0.615425780013	-0.0847131854366	0.492685988467	0.808775293428	-0.136315949425	-0.0229245909041	0.657549115153	-0.0281245535652	0.0651414400191	0.491377427881	-0.105909132123	0.767096726084	-13.243	-57.794	109.557
18	1.62834492678	0.734630289483	-0.18026678482	4.7539612895	-1.61555848494	0.587325436882	0.0608328331287	-0.00775625865069	0.047656405514	-0.0831440361312	0.123431624423	0.552295093072	0.453711028844	-0.44898253141	-0.24823980188	0.543722882754	-0.147089615623	-0.00809372628005	0.673708920158	0.0434461001198	0.73274271686	-14.488	-15.083	98.674
19	3.18254251283	-0.0348670506367	0.859330439091	2.40973595624	1.60074767135	4.09016694769	0.238840347885	-0.377580140512	-0.421390154111	0.392004311338	-0.145491308513	0.194953193811	0.453503964838	-0.162084847871	0.0846822629144	0.562292761557	-0.102775204119	-0.154457521367	0.507846506324	0.145560156902	0.600683367362	-5.449	-14.104	98.278
20	1.7349378468	1.30996681397	-2.4420114989	7.14886700055	-3.96933300192	3.21350068556	0.431508818384	-0.119126635846	0.235184053891	2.09979783878	0.0043681398899	0.9906068133	-1.39854569562	-0.512688504036	-0.324177166491	1.05009336502	-0.101562777641	-0.110094270167	0.691436124631	0.126123477723	0.951960657051	8.736	45.145	77.823
21	1.89790956041	-0.994684653647	0.368104533564	3.0244634839	0.617429870368	3.9140228385	-0.166492726157	0.171288913437	0.565163694723	-0.473965604144	-0.0279407636974	0.210508259612	-0.833650352077	-0.259604237446	0.0996931641171	0.89143704526	0.036620088116	-0.32561021192	0.600430658148	-0.0519377086115	1.09716282895	8.139	181.954	33.654
22	1.62407527029	0.249464202963	-1.53115061331	5.1009358969	-2.26091115803	2.03870540816	-0.0966382078608	-0.899782653156	-0.0514298122096	1.38747060433	-0.155294517474	0.412587304945	-0.641430989194	0.64930899949	0.0850690312563	1.13504451025	-0.360398449081	-0.487290030216	0.860652000524	0.0896070182344	1.03353948806	0.781	148.865	49.47
23	2.23745043309	-1.15488183146	0.943801306745	2.02193082044	1.39290904594	2.9805394851	0.00586486996059	0.228224505026	0.230173546628	-0.491098781723	-0.041034922513	0.249933371625	-0.875778091	-0.584741553836	-0.103005935971	1.09137415969	0.0735459836414	-0.171955627976	0.591297066013	0.198476810215	0.756626589216	1.395	141.63	41.576
24	2.3103578506	-1.11997951336	-0.187154422786	1.37359757215	2.13922582376	4.72548020424	0.106168377043	-0.310080955341	-0.360726844875	-0.149297177707	0.181827628698	-0.144688818618	0.479709459213	0.5686717991	-0.159564476664	0.636477084012	-0.110503169146	-0.0462297141132	0.524618131482	0.225477300546	0.63971720761	8.388	125.385	51.057
25	0.410408795622	-1.1535649002	0.517839680913	5.43619850978	-4.10568155464	2.74473499793	-0.362295780196	0.150250475237	0.482741472301	-1.14140078037	0.949350093209	-0.325965403942	0.159479388279	-1.05636530696	-0.321743346195	1.41718179986	0.172436041804	-0.0194734855225	0.686933392077	0.338981769537	1.22365716076	11.345	76.358	68.914
26	3.17752012046	-1.95865753837	-0.244329488399	4.78717876377	0.765213668525	4.5049882565	-0.359394456218	0.0482998900796	0.585182601603	-0.609507920885	0.555702240859	0.368424832014	-1.04377219872	0.733706394664	-0.1315809212	0.661781869222	-0.24987158101	-0.122565265308	0.624453334775	0.0262370826264	0.503065579454	30.925	186.459	53.62
27	4.27213112082	0.829117770026	0.940515250643	2.73966915647	0.710078161651	2.74965552708	-0.28594959256	0.0901279177094	0.573060259972	0.0359123564429	0.100194552518	0.252111919112	-0.667719180989	0.146635991601	0.0223610459137	0.724606270052	0.0195395666514	0.0484637527806	0.287614411974	0.12081174976	0.458692713876	22.954	147.008	67.666
28	0.381929323092	-1.28602819828	1.19251926017	3.70541220562	-0.770536044064	-0.0895299027913	-0.240194129129	-0.3873825941	0.0277733808041	0.213936749949	0.656941381286	0.281144463656	-0.193845019117	-0.181300164963	-0.0746642293922	1.08400911654	0.0484063162485	-0.0184586182187	0.68356342929	0.35064926478	1.63889682656	21.696	93.911	80.837
29	2.42512073628	-0.884571956878	-0.477373238338	1.20074217292	0.396311447706	1.95890835769	-0.11963313929	0.924016290375	0.817050679362	-0.241346309982	-0.251629139637	0.0776676975665	-0.861852617085	-0.729195263934	0.0866163042433	1.83485099716	0.0671265591961	-0.615112822342	0.90128126663	0.0393165682428	1.04593707249	10.461	167.44	0.488
30	1.89706492992	-0.317629348419	-0.566087913224	1.36768380677	1.16903114845	2.57622885418	0.262011896721	-0.0610999045763	0.638661029853	-0.995858281136	-0.294456226531	0.476984488911	-0.517140326359	-0.491074588753	0.116383448116	1.0904378078	0.106184998315	-0.446729393789	0.755973681332	-0.192196159353	1.1489697632	16.042	171.253	11.912
31	0.724845908844	-0.509212859839	-0.101073549692	3.62907983502	-0.418088340014	1.28569170409	-0.195977409106	-0.00729838546617	0.0648300607683	0.27260120148	0.36816699652	0.663037335093	-0.038019029695	-0.290411525847	-0.14380031383	0.871832070881	-0.00663083482621	-0.193172263288	0.597651857568	-0.0662091903862	0.764064691943	8.494	135.63	20.328
32	3.41360372021	1.23782550229	-0.372038195063	3.38296197467	-0.0787221024988	2.16675037465	0.0626578566813	0.0665297958567	0.299198883011	-0.263786957659	-0.048345111456	0.108328294482	0.195005024054	0.183406221459	-0.0222344085067	1.00466570559	0.0186313052755	-0.117207920942	0.538066629419	0.098254632723	0.421219957064	16.577	130.825	13.94
33	4.52736902414	-0.109663786025	0.149925572986	1.10532117711	-0.490869828349	0.913777747225	-0.0895113986638	-0.320527412402	-0.204760793047	-0.489010104878	-0.0710187196338	0.0154291492357	0.78051594306	0.284069196385	0.126273234693	1.05734906282	0.0631894645693	-0.226506352601	0.547052385938	0.159645115233	0.694663646548	16.699	115.993	29.543
34	0.40678981138	1.18940253628	-1.30661327531	6.99970606915	-2.47494238543	3.70412466265	-0.639148638801	0.851107614633	-0.249925557359	-0.882564943187	0.262032674994	-0.987592123409	0.0914580648739	-0.421851780542	0.390936075895	0.888601849729	-0.0152406281861	0.0710508899269	1.05660997732	0.401015990641	1.23534143622	19.029	69.605	51.913
35	2.15362998589	-0.464267146304	-0.0100688866633	3.12045949146	0.601834075297	1.40123938439	-0.0147981540953	-0.0623353922352	0.529334714313	-0.543702476523	-0.00889350093125	-0.263886223762	-1.17928310714	0.934211161555	0.15624445826	1.20838927442	-0.281907605425	0.00134216664559	1.30636735559	0.226285574825	0.92158525183	65.832	170.204	15.901
36	0.0120201312556	-0.465955875469	0.0739616493912	1.91013809524	-0.69399341681	0.396481911142	-0.200659403849	-0.0671401054883	-0.440375546643	-0.53773905129	0.36058129413	-0.146071577225	0.13667871773	0.363797733664	0.0034298866659	0.985758236182	-0.0669120008462	0.0722182848541	1.02244844196	0.0597395289773	0.819100381414	65.772	135.913	26.182
37	1.59757172753	0.0632912880076	0.582037350406	2.17987586237	0.549988169444	5.46198822411	-0.0714356866238	0.00459720511636	-0.045658646105	-0.101844501244	-0.271707060102	-1.23502369583	-0.479443218366	0.289393886833	0.298686378472	0.808288774176	0.0813443662111	0.102625696541	0.553489396416	0.283765690184	1.03056588301	63.378	130.326	41.375
38	1.42257717991	0.605000339423	0.26335980493	8.98133288199	-2.20551884281	0.34045762217	-0.471388442351	-0.130650947746	0.460697103667	0.29041910574	0.870192602131	-0.0675034375594	-0.185085852017	-0.259594598171	-0.0724581307947	1.34539785269	-0.220921481897	-0.0679303933991	0.650233625694	0.0589237786185	0.955351386964	48.139	69.08	67.116
39	1.69529922847	-1.04450257174	0.473782986431	2.45771687253	0.857203926633	0.948048438479	-0.74467628194	1.40638913884	0.0793338425034	-1.37884639224	0.219627970898	-0.24540427721	0.279357616436	0.365703725819	0.417911790184	1.48162909775	0.00906207101728	0.0740255784363	1.28856505772	0.0432945882845	0.732213218729	44.075	157.223	-4.757
40	2.48298209888	0.978365368292	-0.582177651345	0.965781525485	-0.388904291893	0.597600645651	-0.517904351997	0.619197587309	0.703964765028	-0.917298344866	0.33242569321	0.146032180846	0.264801967245	0.18153745213	0.486046879283	1.4619933204	0.0530472546747	-0.104466773703	1.33737188209	0.151727018852	0.829733595396	40.708	167.056	-2.269
41	0.370928950889	0.66740684842	0.0500207519674	1.39188794348	0.118608492892	0.474207853479	0.0570494594134	0.0991484686044	-0.593034534424	-0.351762748622	0.0183125754022	-0.971352424444	0.823787139809	0.389710573612	0.162571180911	1.32782650967	0.137130450566	-0.181243990027	1.11437685273	0.0279307220656	0.560859759426	36.393	141.661	4.384
42	2.38846640788	0.713761549044	1.19105003095	2.37647039504	-0.178529597542	2.11332876072	-0.245064262333	0.169118125051	0.275512385442	-1.14270106209	-0.090367878236	-0.22723099393	-0.217495587032	0.208227925636	0.379955930219	1.18106175833	0.16442324058	0.106677810171	0.640558220666	0.174206898221	0.629967137195	45.472	121.242	17.977
43	1.13617989085	0.768523054489	-0.411230131373	4.34738510284	-1.59674819126	1.22733970218	0.668718170446	-0.181239648838	-0.628465833136	1.21972934354	-1.14252860457	-2.13457030874	-0.763091548966	0.500630254373	0.256619030667	1.35451122731	-0.020441299988	-0.0987534153099	0.730587877316	0.390244331701	1.28191170012	37.826	67.073	51.194
44	2.30842375885	-0.247496371846	0.595389052511	0.348445624989	-0.0620019112177	0.531392943968	-0.0545475943022	-0.860507999153	0.164935482836	0.0736757854731	0.274822000682	-1.03744848935	-0.33466350716	1.67729796972	0.567302111005	0.233184654929	-0.337018688066	-0.579320460081	2.03457733135	-0.365908136221	0.881657280379	63.763	174.489	46.336
45	1.88727197039	-0.124988233093	1.56442476973	2.07620670527	0.827078897234	1.61169954494	-0.467903769886	0.289638792954	0.883228250902	0.207476694934	-0.385378327686	-0.740478333763	-0.179471811495	0.356737295362	0.0993056853816	1.140973382	-0.301061426853	-0.0808815513696	1.69007753955	0.0768711743126	1.40193604648	61.818	189.679	45.263
46	2.63578597705	0.935038009454	-0.489123825906	1.06580280042	-0.430581974451	1.23443003028	0.0722766976629	-1.26649072051	0.368140664608	-0.0613824259476	-0.116623301735	0.151630705532	0.187979288925	0.10139596922	-0.0394828514145	0.741944761604	-0.148165005163	-0.127066831512	1.35420876325	-0.102200378681	0.672836686595	55.225	170.72	41.758
47	3.08322833752	-0.37141836259	-1.87477276286	2.17778613443	1.30929217039	2.86853909813	0.23060695209	0.079617740814	0.621787208757	0.194350354048	-0.146583486862	-0.670881382875	-0.422995800229	0.290724346873	0.0167673635681	0.772527264482	-0.0900389636837	-0.245560419556	0.434127785363	0.141107156617	0.906596761701	53.191	146.367	67.685
48	3.30399586368	0.161385730091	-0.583618633103	1.33569587275	0.905644391525	3.75551410518	0.454988381733	0.621405518251	-0.297595022089	0.245756900047	-0.472937272297	-0.524406352877	-0.127668478448	0.23359701093	0.103231255533	0.489951233103	-0.109354036888	-0.0887303257128	0.369772602047	0.288520744559	0.666847928864	50.523	133.195	62.4
49	1.0489343896	-1.49282485153	-0.823175173253	6.59445650752	-1.56003709111	1.37277693148	-1.06028504494	0.181541058177	0.214529485002	0.611373530774	1.33227373333	-0.111636190686	0.0080063860276	-0.315919574288	0.32299404652	1.19637040224	-0.102087443625	-0.106167415158	0.595810368749	0.333991976672	1.31209692496	41.456	79.956	82.365

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 2:219 )	A	2 - 219
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 220:475 )	A	220 - 475
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 476:530 )	A	476 - 530
4	X-RAY DIFFRACTION	4	( CHAIN B AND RESID 2:229 )	B	2 - 229
5	X-RAY DIFFRACTION	5	( CHAIN B AND RESID 230:474 )	B	230 - 474
6	X-RAY DIFFRACTION	6	( CHAIN B AND RESID 475:536 )	B	475 - 536
7	X-RAY DIFFRACTION	7	( CHAIN C AND RESID 2:209 )	C	2 - 209
8	X-RAY DIFFRACTION	8	( CHAIN C AND RESID 210:255 )	C	210 - 255
9	X-RAY DIFFRACTION	9	( CHAIN C AND RESID 256:474 )	C	256 - 474
10	X-RAY DIFFRACTION	10	( CHAIN C AND RESID 475:539 )	C	475 - 539
11	X-RAY DIFFRACTION	11	( CHAIN D AND RESID 1:219 )	D	1 - 219
12	X-RAY DIFFRACTION	12	( CHAIN D AND RESID 220:528 )	D	220 - 528
13	X-RAY DIFFRACTION	13	( CHAIN E AND RESID 2:208 )	E	2 - 208
14	X-RAY DIFFRACTION	14	( CHAIN E AND RESID 209:277 )	E	209 - 277
15	X-RAY DIFFRACTION	15	( CHAIN E AND RESID 278:474 )	E	278 - 474
16	X-RAY DIFFRACTION	16	( CHAIN E AND RESID 475:528 )	E	475 - 528
17	X-RAY DIFFRACTION	17	( CHAIN F AND RESID 2:219 )	F	2 - 219
18	X-RAY DIFFRACTION	18	( CHAIN F AND RESID 220:325 )	F	220 - 325
19	X-RAY DIFFRACTION	19	( CHAIN F AND RESID 326:474 )	F	326 - 474
20	X-RAY DIFFRACTION	20	( CHAIN F AND RESID 475:530 )	F	475 - 530
21	X-RAY DIFFRACTION	21	( CHAIN G AND RESID 2:219 )	G	2 - 219
22	X-RAY DIFFRACTION	22	( CHAIN G AND RESID 220:256 )	G	220 - 256
23	X-RAY DIFFRACTION	23	( CHAIN G AND RESID 257:390 )	G	257 - 390
24	X-RAY DIFFRACTION	24	( CHAIN G AND RESID 391:474 )	G	391 - 474
25	X-RAY DIFFRACTION	25	( CHAIN G AND RESID 475:531 )	G	475 - 531
26	X-RAY DIFFRACTION	26	( CHAIN H AND RESID 2:228 )	H	2 - 228
27	X-RAY DIFFRACTION	27	( CHAIN H AND RESID 229:450 )	H	229 - 450
28	X-RAY DIFFRACTION	28	( CHAIN H AND RESID 451:530 )	H	451 - 530
29	X-RAY DIFFRACTION	29	( CHAIN I AND RESID 2:122 )	I	2 - 122
30	X-RAY DIFFRACTION	30	( CHAIN I AND RESID 123:208 )	I	123 - 208
31	X-RAY DIFFRACTION	31	( CHAIN I AND RESID 209:277 )	I	209 - 277
32	X-RAY DIFFRACTION	32	( CHAIN I AND RESID 278:390 )	I	278 - 390
33	X-RAY DIFFRACTION	33	( CHAIN I AND RESID 391:474 )	I	391 - 474
34	X-RAY DIFFRACTION	34	( CHAIN I AND RESID 475:530 )	I	475 - 530
35	X-RAY DIFFRACTION	35	( CHAIN J AND RESID 2:208 )	J	2 - 208
36	X-RAY DIFFRACTION	36	( CHAIN J AND RESID 209:266 )	J	209 - 266
37	X-RAY DIFFRACTION	37	( CHAIN J AND RESID 267:474 )	J	267 - 474
38	X-RAY DIFFRACTION	38	( CHAIN J AND RESID 475:536 )	J	475 - 536
39	X-RAY DIFFRACTION	39	( CHAIN K AND RESID 2:78 )	K	2 - 78
40	X-RAY DIFFRACTION	40	( CHAIN K AND RESID 79:208 )	K	79 - 208
41	X-RAY DIFFRACTION	41	( CHAIN K AND RESID 209:244 )	K	209 - 244
42	X-RAY DIFFRACTION	42	( CHAIN K AND RESID 245:474 )	K	245 - 474
43	X-RAY DIFFRACTION	43	( CHAIN K AND RESID 475:532 )	K	475 - 532
44	X-RAY DIFFRACTION	44	( CHAIN L AND RESID 2:50 )	L	2 - 50
45	X-RAY DIFFRACTION	45	( CHAIN L AND RESID 51:159 )	L	51 - 159
46	X-RAY DIFFRACTION	46	( CHAIN L AND RESID 160:237 )	L	160 - 237
47	X-RAY DIFFRACTION	47	( CHAIN L AND RESID 238:372 )	L	238 - 372
48	X-RAY DIFFRACTION	48	( CHAIN L AND RESID 373:474 )	L	373 - 474
49	X-RAY DIFFRACTION	49	( CHAIN L AND RESID 475:530 )	L	475 - 530

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