PDB-8ofh: Streptococcus pneumoniae CdaA

ID or keywords:

Entry

Database: PDB / ID: 8ofh

Title

Streptococcus pneumoniae CdaA

Components

Diadenylate cyclase

Keywords

TRANSFERASE / diadenylate cyclase

Function / homology

Function and homology information

diadenylate cyclase / diadenylate cyclase activity / cAMP biosynthetic process / adenylate cyclase activity / ATP binding / plasma membrane
Similarity search - Function

Biological species

Streptococcus pneumoniae R6 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.64 Å

Authors

Garbers, T.B. / Neumann, P. / Ficner, R.

Funding support

Germany, 1items

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2024
Title: Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Authors: Garbers, T. / Neumann, P. / Wollenhaupt, J. / Dickmanns, A. / Weiss, M.S. / Ficner, R.

History

Deposition	Mar 15, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 21, 2023	Provider: repository / Type: Initial release
Revision 1.1	Jun 19, 2024	Group: Data collection / Category: chem_comp_atom / chem_comp_bond
Revision 1.2	May 14, 2025	Group: Database references / Structure summary / Category: citation / citation_author / pdbx_entry_details Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8ofh.cif.gz	454.3 KB	Display	PDBx/mmCIF format
PDB format	pdb8ofh.ent.gz	310.4 KB	Display	PDB format
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Validation report

Summary document	8ofh_validation.pdf.gz	463.6 KB	Display	wwPDB validaton report
Full document	8ofh_full_validation.pdf.gz	469.2 KB	Display
Data in XML	8ofh_validation.xml.gz	38 KB	Display
Data in CIF	8ofh_validation.cif.gz	54.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/of/8ofh ftp://data.pdbj.org/pub/pdb/validation_reports/of/8ofh	HTTPS FTP

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Related structure data

Related structure data	8ofoC 8ogmC 8ognC 8ogoC 8ogpC 8ogqC 8ogrC 8ogsC 8ogtC 8oguC 8ogvC 8ogwC 8ogyC 8ogzC 8oh0C 8oh1C 8ohbC 8ohcC 8oheC 8ohfC 8ohgC 8ohhC 8ohjC 8ohkC 8ohlC 8ohoC 9g0gC 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

Deposited unit

A: Diadenylate cyclase

B: Diadenylate cyclase

C: Diadenylate cyclase

D: Diadenylate cyclase

E: Diadenylate cyclase

F: Diadenylate cyclase

121 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Diadenylate cyclase

B: Diadenylate cyclase

defined by author
Evidence: gel filtration
40.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Diadenylate cyclase

F: Diadenylate cyclase

defined by author
40.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

D: Diadenylate cyclase

E: Diadenylate cyclase

defined by author
40.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	62.730, 102.400, 89.790
Angle α, β, γ (deg.)	90.000, 98.330, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

#1: Protein	Diadenylate cyclase Mass: 20121.164 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae R6 (bacteria) / Gene: dacA / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8DP14
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 611 / Source method: isolated from a natural source / Formula: H₂O
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: 2.31 Å³/Da / Density % sol: 46.67 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 15% (v/v) PEG3350 0.2 M KSCN, 0.1M Bis-Tris propane pH 7.5 PH range: 7.5

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, EMBL c/o DESY

/ Beamline: P13 (MX1) / Wavelength: 0.97626 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 14, 2022

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97626 Å / Relative weight: 1

Reflection

Resolution: 1.64→50 Å / Num. obs: 130851 / % possible obs: 95.4 % / Redundancy: 6.5 % / B_iso Wilson estimate: 28.72 Å² / CC_1/2: 1 / R_merge(I) obs: 0.056 / R_rim(I) all: 0.06 / Net I/σ(I): 15.74

Reflection shell

Resolution (Å)	R_merge(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	Diffraction-ID
1.64-1.7	1.85	9553	0.396	2.074	1
1.7-1.75	1.427	9594	0.509	1.584	1
1.75-1.86	1.09	18189	0.736	1.184	1
1.86-8	0.051	92297	0.999	0.055	1
8-14	0.019	984	1	0.021	1
14-17	0.021	110	1	0.022	1
17-50	0.024	124	0.999	0.026	1

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XSCALE		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.64→48.28 Å / SU ML: 0.2424 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 28.4775
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2232	6538	5 %
R_work	0.1915	124239	-
obs	0.193	130777	95.38 %

Solvent computation

Shrinkage radii: 1 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 41.82 Å²

Refinement step

Cycle: LAST / Resolution: 1.64→48.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7035	0	0	611	7646

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0092	7143
X-RAY DIFFRACTION	f_angle_d	0.9018	9670
X-RAY DIFFRACTION	f_chiral_restr	0.0704	1171
X-RAY DIFFRACTION	f_plane_restr	0.01	1224
X-RAY DIFFRACTION	f_dihedral_angle_d	6.4069	973

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 (%)
1.64-1.66	0.4169	162	0.4156	3050	X-RAY DIFFRACTION	70.47
1.66-1.68	0.4406	166	0.4137	3166	X-RAY DIFFRACTION	73.33
1.68-1.7	0.4103	182	0.3967	3441	X-RAY DIFFRACTION	78.9
1.7-1.72	0.3913	187	0.37	3571	X-RAY DIFFRACTION	82.79
1.72-1.74	0.3548	199	0.3407	3793	X-RAY DIFFRACTION	87.14
1.74-1.77	0.3524	205	0.3354	3893	X-RAY DIFFRACTION	90.72
1.77-1.79	0.3339	217	0.3234	4132	X-RAY DIFFRACTION	94.83
1.79-1.82	0.3398	224	0.3032	4259	X-RAY DIFFRACTION	99.09
1.82-1.85	0.3054	226	0.2839	4297	X-RAY DIFFRACTION	98.95
1.85-1.88	0.3272	227	0.2612	4293	X-RAY DIFFRACTION	99.47
1.88-1.91	0.2913	227	0.2553	4327	X-RAY DIFFRACTION	99.17
1.91-1.94	0.2819	225	0.2458	4266	X-RAY DIFFRACTION	99.4
1.94-1.98	0.2513	226	0.2339	4289	X-RAY DIFFRACTION	99.08
1.98-2.02	0.244	227	0.2144	4314	X-RAY DIFFRACTION	99.21
2.02-2.07	0.2412	225	0.2104	4264	X-RAY DIFFRACTION	99.05
2.07-2.11	0.2322	226	0.2046	4298	X-RAY DIFFRACTION	99.32
2.11-2.17	0.2834	229	0.1962	4347	X-RAY DIFFRACTION	99.41
2.17-2.23	0.2168	225	0.1869	4304	X-RAY DIFFRACTION	99.3
2.23-2.29	0.225	226	0.1834	4289	X-RAY DIFFRACTION	99.41
2.29-2.37	0.2228	226	0.183	4317	X-RAY DIFFRACTION	99.37
2.37-2.45	0.2222	227	0.1944	4313	X-RAY DIFFRACTION	99.3
2.45-2.55	0.2707	228	0.2096	4324	X-RAY DIFFRACTION	99.45
2.55-2.66	0.2392	226	0.1978	4292	X-RAY DIFFRACTION	99.12
2.66-2.8	0.217	227	0.188	4307	X-RAY DIFFRACTION	99.06
2.8-2.98	0.2288	228	0.2007	4329	X-RAY DIFFRACTION	99.02
2.98-3.21	0.2466	226	0.2025	4300	X-RAY DIFFRACTION	99.47
3.21-3.53	0.2155	229	0.186	4348	X-RAY DIFFRACTION	99.13
3.53-4.04	0.2159	228	0.1608	4333	X-RAY DIFFRACTION	99.5
4.04-5.09	0.1593	229	0.1348	4374	X-RAY DIFFRACTION	99.55
5.09-48.28	0.1658	233	0.1648	4409	X-RAY DIFFRACTION	99.04

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	6.15659740545	-1.27847513372	-0.558980790561	6.93279400122	-0.267959111169	8.16733063189	0.166609538807	0.587578392752	0.341423774146	-0.564464652774	-0.0773323679115	-0.189140218088	-0.407240012052	0.17316324671	-0.074730441741	0.183601282466	-0.00767695273375	0.00524026786624	0.297386971409	-0.0147901153303	0.220816063887	-10.3577578366	24.7430008499	-30.1341026045
2	9.66372554891	-4.07380988047	2.73362069275	8.44409781251	-4.11461945763	8.49350802539	0.000454909788433	-1.01213027481	0.827331785562	0.209749295205	0.054076167842	0.489975914722	-0.246600405753	-0.555141103917	-0.0275104791676	0.288173787592	-0.0169945245331	0.0248987943422	0.339136659412	-0.114293354273	0.385713142943	-16.3052633002	33.3318217138	-13.123490771
3	5.76410191506	-0.902240050174	-0.408186570127	3.33914453616	0.694224170519	5.76969034595	0.0213555510315	0.0538446512109	0.0893695963144	-0.133565470503	-0.025096815657	-0.242337384426	-0.164411641837	0.26415239413	0.0433987012392	0.186041022285	-0.000267824283646	0.00756651283877	0.20711649578	-0.00600993923125	0.299628045508	-3.1510984014	27.3784730435	-22.6958123713
4	8.17295985391	-2.65435412046	0.483558730215	5.92994677333	1.46996743987	5.30007030004	-0.173896244254	-0.418483564146	-1.28611708147	0.55193648783	-0.174350650515	0.203325011563	0.797980131578	-0.0421923555976	0.1233810284	0.271774852217	-0.006664234147	0.0118771034684	0.270153267613	0.0302585138367	0.426828357955	-3.5610052948	17.5226485397	-17.3828156525
5	5.94520903057	3.20880049895	-2.90979967953	7.99282065313	-2.20347570259	8.83177488038	-0.0357421638078	-0.109938045472	0.451153153617	0.138842144561	0.161974269259	0.946210536333	-0.0408138341094	-0.765528388061	-0.229594583621	0.168363795046	0.0395478343294	0.00397830125136	0.270400123675	-0.027626276809	0.292088131181	-13.5921733358	27.7171774947	-15.8220176518
6	8.71832147487	6.60281989913	-5.61191436206	2.00076733486	-5.05966431074	8.53398462328	-0.492371540807	-0.175685250798	-2.15903489503	0.648157436461	-0.50063232279	2.40640667629	3.46893938521	-1.48457219422	1.0132764013	1.2216609243	-0.214110248685	-0.0423660582927	0.640680845412	-0.0455189437001	1.47235942868	-24.7252352401	10.5699859698	-18.2181133024
7	2.08410045938	-4.4148594828	-2.70010321636	2.06803124901	4.16975725268	7.16331581267	-0.283065543702	-0.618760779435	-0.415054504792	0.65728506385	-0.00257707817008	0.77546151513	0.588104501187	-0.200389406113	0.263474574385	0.276780487771	0.000856726412145	0.0816073437724	0.319616604904	0.0411000114332	0.432291960522	-21.2912667882	20.7473203524	-15.5062054328
8	7.82511318526	-3.01475199139	-2.2553809936	8.24415533013	4.03122302459	6.28799836557	0.0365753021935	0.0704020085259	-0.41813849917	-0.00117255315168	-0.171819447264	0.584821145379	0.191149291844	-0.289353367282	0.109896479603	0.160895178606	-0.024494254252	0.0055950850213	0.260671973446	-0.0479830323689	0.286081156045	-18.6882162773	20.6619705029	-23.4901811894
9	2.33966913774	1.59607343504	-3.57068522654	4.75001892925	0.75974435156	5.36639729201	0.0701632776582	0.720950980765	0.0266312920304	-0.400307583175	-0.13620610795	0.311311820913	-0.266602099725	-0.583357781093	0.0687755426087	0.241699754655	0.0629431855163	-0.0522081414003	0.444448681159	-0.0223457284103	0.370145192099	-22.3672961649	24.5360919598	-30.728650952
10	4.7391656391	1.39763859921	0.448411208384	5.30748416253	-1.37649143118	6.27041971694	0.0473127158845	-0.356782909199	0.263321379271	0.552086991953	0.040840457971	0.5036636561	-0.443042174858	-0.252863372887	-0.0642292585024	0.211984358872	0.0309651602997	0.0231031063043	0.228513768917	0.0377142577358	0.228405128809	11.7423485414	25.708511297	-12.3631936892
11	4.3527715464	2.41126395708	4.04537383303	7.37923780215	5.40083570822	2.08244695601	-0.118731162012	0.391873265051	0.595065406838	-0.0656808851447	0.0653020571378	-0.0314416220247	-0.0429604380896	0.419710517693	0.0550286811582	0.325423376436	-0.0286629744888	0.032473520729	0.289159962484	0.0750856823392	0.352801705878	15.7490666446	38.9451992087	-26.9608383308
12	7.23300941567	0.459126495603	-2.066146734	6.10994510846	-2.973345888	5.53442751726	-0.297873131624	0.411819294554	-0.583126562412	-0.459734095416	0.0684481573445	0.301560589245	0.389179338832	-0.224695943099	0.219061080164	0.172232105744	-0.0354611401523	-0.0129246937483	0.203722706646	-0.018410964757	0.267689706475	5.53959367929	25.0447215133	-22.615710389
13	2.46688716135	-3.48054903989	-4.39245266588	6.7196378878	1.74277140143	7.68564539135	0.0758317640296	0.00246816410777	0.43371802666	-0.334864573871	0.303209243035	-0.548773820315	-0.0897368196087	0.340671469253	-0.190920636038	0.178500899198	-0.060424867569	-0.00172670224602	0.241021845672	-0.0300490647235	0.285587936876	14.2225542991	31.845081352	-26.0009305086
14	9.06197917226	-1.76502753968	-1.7348829373	8.17400963902	2.37855502146	4.89913510339	-0.132360455999	0.174453191967	-0.640255746269	-0.192978878909	0.190586917581	-1.11761730114	0.489961739616	0.171677548272	-0.0837705863626	0.224726241381	-0.00956278573926	0.0393164626926	0.285249837071	0.00486687363991	0.365937042814	25.6680391953	21.9318273667	-26.8961461891
15	6.32460254839	2.11674641548	-0.777774656755	7.27038964766	-3.58990483233	3.34836665896	-0.032971943952	0.0503964602506	-0.0922476117081	-0.331108209237	-0.0385521937944	-0.524814855434	0.173945987796	0.280018851825	0.0550994866562	0.20021701308	0.0241465239301	0.0159350687564	0.242354946485	0.00214728601142	0.252899016185	21.674455421	26.0227122689	-20.4257975547
16	6.15739099293	5.37575505802	-5.10688385619	6.20724314418	-7.33486478385	2.21366450772	0.0814972497921	-0.166153941694	0.000633764471327	0.0952261892897	-0.442984194879	-0.554288175047	-0.101380106146	0.447679375767	0.376460084484	0.302806041151	0.00059884326016	-0.000182204661415	0.38142067365	-0.0140714726896	0.377869176854	27.8506926604	25.3338017797	-16.2508332864
17	2.15461727923	-0.0319594259419	-0.0747112068163	8.95523574354	-3.50643903403	8.41693614902	0.0566463973088	-0.487661076926	0.494134949171	0.779078513935	-0.178630535485	-0.656930279305	-1.1855783919	0.63313224884	0.0218562065074	0.347632571979	-0.0713116886242	-0.0364707967219	0.332298631317	-0.0401686448147	0.353568643125	20.9683004634	30.7955879282	-7.72527314413
18	6.65895042734	-1.0537095482	-0.449161946199	2.19135237489	4.76996886707	8.46847067886	-0.289795140542	0.0719104464394	-0.86243334811	0.267590363841	0.44416569377	-0.0606929171915	0.726798483539	0.444396568435	-0.264823810026	0.278875253486	0.00709970613193	0.0214095013027	0.356562086056	-0.0152663041994	0.402976963558	-17.665006908	61.8681365804	-24.0278687783
19	4.57746072865	-0.936648005951	-3.59008162868	2.81622026324	1.65150139295	5.53088481376	0.0637092041528	-0.0853231184319	-0.236148831076	-0.0775764584656	-0.136572638384	-0.111124418763	0.206847911854	0.480109359597	0.0902216350027	0.232756456243	0.025111676864	0.0189139869751	0.301856188748	-0.0128226517705	0.265101822978	-1.61320609411	66.5030059234	-20.6332617974
20	6.18046113643	1.64405563248	0.706143007787	1.62792461352	-0.469605035093	4.89619698619	0.0845250447316	-0.042766062293	0.148356436376	0.291171555964	-0.0566504121422	0.12441468557	-0.00111747664856	0.0178684705768	-0.0171929852507	0.212867997752	0.0547756721413	0.0260346562363	0.237779768513	0.00837294049456	0.203907260575	-11.5760640299	64.15896219	-12.0414212806
21	6.26320997454	5.94833888669	-1.71147900674	6.02454513658	-2.05019089335	2.40401761507	0.0186540418995	0.121715011827	-0.225006168956	-0.104061965041	0.0884904487224	-0.361441633892	0.102727170531	0.189005882698	-0.120785470057	0.256667597197	0.0926943422344	0.0166539789388	0.402493532658	-0.00378988029641	0.278104515563	-2.11625986237	67.1247556128	-18.7791360872
22	0.104968426848	0.382460303258	0.33226918618	3.38244737107	-1.0269685326	3.37460075167	0.203419292292	0.335849351806	2.29752778473	-0.294756659575	-0.184008632922	0.387386943344	-0.926748622189	-0.405932481292	-0.105421939896	0.427086208025	0.11878468712	0.0995920064341	0.474611487963	0.0958276023513	1.01184166419	-8.36738670626	86.0078353933	-24.5398941253
23	6.33637350019	0.342367265614	-0.00621862017451	1.78821023444	-1.64324173347	1.6688502763	0.17633119043	0.076477352841	0.746818049505	0.0469614685276	-0.0428707049742	-0.140838192649	-0.184648680736	0.0396664680645	-0.150598845842	0.205688301093	0.016117324177	0.0272884462871	0.264433919302	-0.019793340819	0.33609209935	-7.17681709643	74.5009221135	-24.1752658783
24	7.51679605493	-0.0187654468478	1.50440713206	9.04492184055	1.50012725665	4.67095462561	0.14498833434	1.13297667661	-0.207086107403	-0.89144667915	-0.0902665094985	-0.723754749112	0.129452685953	0.337489872096	-0.0473613706282	0.266786709136	0.0509123994455	0.0481781823206	0.473980863728	-0.021774615373	0.269607520757	-12.3721334811	69.0636070114	-32.9904946206
25	2.26934163257	-0.804014595389	-4.40069225336	6.70773021779	1.75659527374	2.50310798289	0.202806204178	0.170732934683	-0.490024376995	-0.55568826188	-0.102507795245	-0.202094781799	-0.0742898020779	0.14056169157	-0.114716844728	0.241753851875	0.0184091240514	-0.0548238810011	0.378828751429	0.0245507093982	0.258641427883	-12.5298271886	18.2591605339	-69.6943041437
26	8.15739999728	2.72960427655	-0.91792061188	4.3722153186	-0.197558635138	3.27936399704	0.401826264845	-0.349091119326	0.725116491253	0.181351644017	-0.140443638349	0.328943901568	-0.0684090666751	-0.00891118903634	-0.2388884192	0.165757363929	0.00615309628581	0.000185427827356	0.206927970117	0.022180975774	0.235699468287	-15.7028762154	25.1017013678	-60.755272825
27	4.39903219076	-0.0219476064909	-1.9897112419	3.87293254712	-3.01170661407	2.06907320154	-0.0715280451221	0.291431487317	0.553473250977	0.169498223083	0.0419737512971	-0.246324962663	-0.649006474278	-0.33534651865	0.146242460726	0.237399778149	0.0058175309276	0.0328360808951	0.26462316325	-0.000748584910221	0.407116031922	1.5723270459	32.8712902006	-62.2351255821
28	3.87569330005	2.35665042383	2.26568703483	6.02426192834	1.52342916049	6.5963686745	0.0262071615937	0.0270710309677	-0.323910171154	-0.0147828445961	0.135431349259	-0.46280901882	-0.00327334738376	0.360325434029	-0.170917858736	0.184102282975	0.0136365549372	-0.00976132814602	0.21210834384	0.0170232245423	0.223967456498	-6.78161827986	17.822783994	-59.0364306483
29	2.04932644105	6.20816011799	-1.60908513776	2.04580940341	-6.8656749758	8.31240462242	0.555747596032	-0.455309138135	0.998814522435	0.935631160927	-0.161689358714	1.11777214675	-0.714162006646	-0.205312006268	-0.363436516339	0.298040204157	0.0465499219209	0.0905810440382	0.334459432172	-0.0481394812705	0.38797392727	-12.9445888339	22.9366453661	-51.126871315
30	7.4921776587	-2.41783018187	0.419212016382	7.85175507531	-2.24644283581	5.2623728524	0.0351031476653	0.0994702743969	0.805568322862	0.150656835544	0.184940095311	-0.355846745761	-0.661968667289	-0.0907426289349	-0.157664137993	0.205511069432	-0.0200714966343	0.0166642187683	0.184769145091	0.00847958524057	0.297487111467	-4.21586443666	29.8669547214	-60.1399506877
31	2.6721738043	-0.576068048983	4.32871227613	8.84282962256	0.543095545828	7.30754648991	-0.574421795291	-0.383891071627	2.02245778274	0.340189141763	-0.202481851998	1.63047866591	-1.01026437455	-0.93948391006	0.711411186392	0.602074601445	0.164619057439	0.179339775002	0.673031188592	0.119957436614	1.36013810465	-21.9233804588	41.2157611351	-61.1454706834
32	2.0423455484	3.31988398757	-0.446083426069	8.79212114858	-3.60385669135	6.46405138726	0.423455105306	-0.0632974892828	1.46000210414	0.959178812335	-0.0113043548465	0.722937099619	-1.02823125237	-0.213465565039	-0.306546383837	0.38061137791	0.0326315196443	0.0689961084092	0.288740683127	-0.0132564082831	0.551357424267	-11.9429598139	37.4370885276	-61.0874542316
33	7.57948288532	2.49937970345	1.33307664432	6.45732444452	-1.82937715326	4.42536949928	-0.0356686865907	0.433066279581	0.900368769533	0.0308456007012	0.223866452815	0.298834252255	-0.402778506389	-0.252334806142	-0.220191050822	0.240103195667	0.035443743034	0.0310945793524	0.250101259158	0.051103568311	0.395192583317	-15.0212315342	32.9296808546	-67.4195909301
34	7.76773865042	2.77429692431	-1.75687165427	2.11172277342	0.308107752421	8.27084288986	-0.0818602145356	1.55334798785	0.37282754589	-0.929073102055	0.194800517337	-0.373057338678	0.105430774891	0.139564012775	-0.137648361929	0.369064788328	0.0269763929192	0.0369021199238	0.495833191187	0.109619322449	0.380095753812	-13.0579194472	25.7941862194	-76.7203615111
35	3.06210115495	2.24631762531	-2.38368448682	5.01833740231	-3.87350765998	6.03096987481	-0.0616715195005	0.240691960877	0.191380879631	-0.0910052769259	0.273925702811	0.579793066791	-0.0473623815139	-0.403116346344	-0.166674476979	0.195674904726	-0.00569441925991	0.0101284736449	0.17144803425	-0.0190176821093	0.249202297213	13.9103112564	57.8554304169	-41.6279548687
36	3.67154966236	1.7694296868	0.309169541758	5.99817404249	-0.752951017167	3.26780496958	-0.161075754901	0.168454282234	-0.515094622073	-0.260145300771	0.10425039364	-0.377428339323	0.421771582999	0.10654095926	0.0634159722048	0.230034445922	-0.00225241272579	0.0374348138842	0.223244849201	-0.00428502311778	0.194469501553	19.8353527235	55.3341032513	-37.1849274543
37	5.39167429076	6.25126830469	-4.51105001544	9.98351397418	-4.80053583959	9.05214644641	-0.459051516171	0.0187523023719	-0.826543084647	-0.463647609619	-0.0182672721262	-0.651976736014	0.924366071888	0.245336032328	0.451377619929	0.359348409219	0.0160344032673	0.0793889682131	0.227258932143	0.0157282505665	0.309409409834	19.1281193081	48.5516116315	-44.2652717174
38	8.34869074893	0.0989408978073	-4.13784109244	7.73837810079	-3.02914676757	8.60252354123	-0.50158123552	0.441220007903	-0.799835959085	-0.983064096203	0.230022160782	0.842884034437	1.02555179659	-1.11388006219	0.311849710479	0.472768898152	-0.161216199068	-0.0165398151035	0.452636962626	-0.0389392556028	0.322161814993	11.6916461673	52.752314686	-52.2558531068
39	2.68727864718	-0.707867776873	-0.695135136223	5.39681994739	0.236561018521	4.42227774906	0.141911213817	0.164486000663	-0.330560257694	-0.260647335614	-0.131395315096	-0.127989612642	0.418170816939	0.0547474167765	-0.00742314316022	0.238792221231	0.00104238400081	0.00415110131354	0.185104259835	-0.0411223725052	0.226403526092	-13.6380404184	54.7162844624	-1.66519254031
40	8.09519468315	3.12372636169	-2.59220248292	7.74160471201	-2.72835887086	8.60821663058	0.132950838684	-0.225223532285	0.119461055979	0.23638958162	0.0425773076404	0.8622051434	0.452625339313	-0.810430144906	-0.126881340626	0.327117666389	-0.0543566338601	-0.0524491711617	0.225149103853	-0.043645022086	0.374639472379	-23.0655897146	48.2796727144	1.86398853087
41	3.19585600176	2.37669870921	0.0928217703086	8.71367467874	1.13487517507	4.83226095732	0.136763129719	-0.29977642846	-0.442948387721	0.715180795272	-0.066420799157	0.0161490500567	0.606481586739	0.0186906621457	-0.0564445555697	0.33032579218	-0.0349612379657	0.00630417463425	0.216370427588	0.0162134286388	0.232184687635	-15.5673677968	50.5544657148	10.5647331617

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 86 through 114 )	A	A	86 - 114	1 - 29
2	2	chain 'A' and (resid 115 through 126 )	A	A	115 - 126	30 - 41
3	3	chain 'A' and (resid 127 through 143 )	A	A	127 - 143	42 - 58
4	4	chain 'A' and (resid 144 through 153 )	A	A	144 - 153	59 - 68
5	5	chain 'A' and (resid 154 through 173 )	A	A	154 - 173	69 - 88
6	6	chain 'A' and (resid 174 through 181 )	A	A	174 - 181	89 - 96
7	7	chain 'A' and (resid 182 through 193 )	A	A	182 - 193	97 - 108
8	8	chain 'A' and (resid 194 through 212 )	A	A	194 - 212	109 - 127
9	9	chain 'A' and (resid 213 through 234 )	A	A	213 - 234	128 - 149
10	10	chain 'B' and (resid 85 through 114 )	B	B	85 - 114	1 - 30
11	11	chain 'B' and (resid 115 through 126 )	B	B	115 - 126	31 - 42
12	12	chain 'B' and (resid 127 through 153 )	B	B	127 - 153	43 - 69
13	13	chain 'B' and (resid 154 through 173 )	B	B	154 - 173	70 - 89
14	14	chain 'B' and (resid 174 through 191 )	B	B	174 - 191	90 - 107
15	15	chain 'B' and (resid 192 through 212 )	B	B	192 - 212	108 - 128
16	16	chain 'B' and (resid 213 through 221 )	B	B	213 - 221	129 - 137
17	17	chain 'B' and (resid 222 through 236 )	B	B	222 - 236	138 - 152
18	18	chain 'C' and (resid 86 through 106 )	C	C	86 - 106	1 - 21
19	19	chain 'C' and (resid 107 through 126 )	C	C	107 - 126	22 - 41
20	20	chain 'C' and (resid 127 through 153 )	C	C	127 - 153	42 - 68
21	21	chain 'C' and (resid 154 through 173 )	C	C	154 - 173	69 - 88
22	22	chain 'C' and (resid 174 through 181 )	C	C	174 - 181	89 - 96
23	23	chain 'C' and (resid 182 through 212 )	C	C	182 - 212	97 - 127
24	24	chain 'C' and (resid 213 through 235 )	C	C	213 - 235	128 - 150
25	25	chain 'D' and (resid 86 through 105 )	D	D	86 - 105	1 - 20
26	26	chain 'D' and (resid 106 through 114 )	D	D	106 - 114	21 - 29
27	27	chain 'D' and (resid 115 through 126 )	D	D	115 - 126	30 - 41
28	28	chain 'D' and (resid 127 through 143 )	D	D	127 - 143	42 - 58
29	29	chain 'D' and (resid 144 through 153 )	D	D	144 - 153	59 - 68
30	30	chain 'D' and (resid 154 through 173 )	D	D	154 - 173	69 - 88
31	31	chain 'D' and (resid 174 through 181 )	D	D	174 - 181	89 - 96
32	32	chain 'D' and (resid 182 through 192 )	D	D	182 - 192	97 - 107
33	33	chain 'D' and (resid 193 through 221 )	D	D	193 - 221	108 - 136
34	34	chain 'D' and (resid 222 through 235 )	D	D	222 - 235	137 - 150
35	35	chain 'E' and (resid 86 through 126 )	E	E	86 - 126	1 - 41
36	36	chain 'E' and (resid 127 through 181 )	E	E	127 - 181	42 - 96
37	37	chain 'E' and (resid 182 through 212 )	E	E	182 - 212	97 - 127
38	38	chain 'E' and (resid 213 through 235 )	E	E	213 - 235	128 - 150
39	39	chain 'F' and (resid 86 through 153 )	F	F	86 - 153	1 - 68
40	40	chain 'F' and (resid 154 through 192 )	F	F	154 - 192	69 - 107
41	41	chain 'F' and (resid 193 through 235 )	F	F	193 - 235	108 - 150

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