PDB-9dbj: Structure of Hailong HalB R164A mutant with non-hydrolyzable dATP

ID or keywords:

Entry

Database: PDB / ID: 9dbj

Title

Structure of Hailong HalB R164A mutant with non-hydrolyzable dATP

Components

HalB

Keywords

ANTIVIRAL PROTEIN / Hailong / nucleotidyltransferase / oligodeoxyadenylate / anti-phage defense

Function / homology

: / : / 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE / Chem-F2A / :

Function and homology information

Biological species

Rhodobacteraceae bacterium QY30 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.41 Å

Authors

Tan, J.M.J. / Melamed, S. / Cofsky, J.C. / Hobbs, S.J. / Kruse, A.C. / Sorek, R. / Kranzusch, P.J.

Funding support

United States, 1items

Citation

Journal: Nature / Year: 2025
Title: A DNA-gated molecular guard controls bacterial Hailong anti-phage defence.
Authors: Tan, J.M.J. / Melamed, S. / Cofsky, J.C. / Syangtan, D. / Hobbs, S.J. / Del Marmol, J. / Jost, M. / Kruse, A.C. / Sorek, R. / Kranzusch, P.J.

History

Deposition	Aug 23, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 7, 2025	Provider: repository / Type: Initial release
Revision 1.1	May 14, 2025	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Jul 30, 2025	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	9dbj.cif.gz	664.3 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	9dbj_validation.pdf.gz	7.6 MB	Display	wwPDB validaton report
Full document	9dbj_full_validation.pdf.gz	7.6 MB	Display
Data in XML	9dbj_validation.xml.gz	61.7 KB	Display
Data in CIF	9dbj_validation.cif.gz	77.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/db/9dbj ftp://data.pdbj.org/pub/pdb/validation_reports/db/9dbj	HTTPS FTP

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Related structure data

Related structure data	9dbiC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: HalB

B: HalB

C: HalB

D: HalB

E: HalB

F: HalB

hetero molecules

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

1

A: HalB

B: HalB

C: HalB

D: HalB

hetero molecules

defined by author&software
Evidence: gel filtration
107 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: HalB

F: HalB

hetero molecules

E: HalB

F: HalB

hetero molecules

defined by author&software
106 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	169.050, 169.050, 139.384
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	152
Space group name H-M	P3₁21
Space group name Hall	P3₁2"
Symmetry operation	#1: x,y,z #2: -y,x-y,z+1/3 #3: -x+y,-x,z+2/3 #4: x-y,-y,-z+2/3 #5: -x,-x+y,-z+1/3 #6: y,x,-z

Components on special symmetry positions

ID	Model	Components
1	1	E-413- HOH

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	HalB Mass: 25855.227 Da / Num. of mol.: 6 / Mutation: R164A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhodobacteraceae bacterium QY30 (bacteria) Production host: Escherichia coli BL21(DE3) (bacteria)

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Non-polymers , 6 types, 395 molecules

#2: Chemical	ChemComp-A1A3G / (2R)-3-(4-{[(S)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2R)-pyrrolidine-2-carbonyl]amino}propanoic acid (non-preferred name) Mass: 591.510 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂₄H₃₀N₇O₉P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-F2A / 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine Mass: 489.209 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₁H₁₈N₅O₁₁P₃ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mn / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-A1A3H / (2R)-2-amino-3-(4-{[(R)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)propanoic acid (non-preferred name) Mass: 494.395 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₉H₂₃N₆O₈P / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-D5M / 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE Mass: 331.222 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₆P / Feature type: SUBJECT OF INVESTIGATION
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 374 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 3.71 Å³/Da / Density % sol: 66.81 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 0.1 M HEPES pH 7.0, 12.5% PEG-4000

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.97934 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 20, 2024
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97934 Å / Relative weight: 1
Reflection	Resolution: 2.41→46.06 Å / Num. obs: 88945 / % possible obs: 100 % / Redundancy: 14 % / B_iso Wilson estimate: 46.05 Å² / R_pim(I) all: 0.064 / Net I/σ(I): 9.4
Reflection shell	Resolution: 2.41→2.54 Å / Num. unique obs: 12863 / R_pim(I) all: 0.734

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.41→46.06 Å / SU ML: 0.3351 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 25.1769
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2387	1998	2.25 %
R_work	0.2071	86873	-
obs	0.2078	88871	99.95 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 58.39 Å²

Refinement step

Cycle: LAST / Resolution: 2.41→46.06 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10362	0	289	374	11025

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0021	10837
X-RAY DIFFRACTION	f_angle_d	0.4786	14633
X-RAY DIFFRACTION	f_chiral_restr	0.0386	1610
X-RAY DIFFRACTION	f_plane_restr	0.0035	1840
X-RAY DIFFRACTION	f_dihedral_angle_d	13.8815	4009

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 (%)
2.41-2.47	0.3331	144	0.3132	6119	X-RAY DIFFRACTION	99.67
2.47-2.54	0.329	139	0.2846	6131	X-RAY DIFFRACTION	99.97
2.54-2.61	0.2863	141	0.2689	6168	X-RAY DIFFRACTION	99.97
2.61-2.69	0.2988	141	0.2463	6150	X-RAY DIFFRACTION	99.98
2.69-2.79	0.2668	139	0.2487	6183	X-RAY DIFFRACTION	100
2.79-2.9	0.2744	140	0.2463	6173	X-RAY DIFFRACTION	100
2.9-3.03	0.257	146	0.2349	6140	X-RAY DIFFRACTION	100
3.03-3.19	0.2604	142	0.2116	6195	X-RAY DIFFRACTION	100
3.19-3.39	0.2502	142	0.2109	6207	X-RAY DIFFRACTION	100
3.39-3.66	0.2456	142	0.2006	6204	X-RAY DIFFRACTION	99.98
3.66-4.02	0.2155	142	0.1869	6211	X-RAY DIFFRACTION	100
4.02-4.61	0.2026	143	0.1715	6240	X-RAY DIFFRACTION	100
4.61-5.8	0.2225	146	0.1878	6303	X-RAY DIFFRACTION	100
5.8-46.06	0.2083	151	0.1916	6449	X-RAY DIFFRACTION	99.73

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	5.35363004431	-0.213761553598	0.872253375556	4.07539983269	-0.273824089752	5.30562099856	0.0019259710088	-0.116027146783	0.26157827351	0.115405726402	-0.188724105644	0.0200705958391	-0.220511282714	-0.321515155861	0.0494396767139	0.320337361344	0.0165612327995	-0.0266870059157	0.325836768642	0.00526033463941	0.354017549748	-19.5851769293	-69.8337291252	25.7118950065
2	5.81437971811	0.252937856422	0.623842870303	4.14407875317	0.772913905223	7.6048251732	0.119435001679	0.0859477134451	1.45723743612	0.315325261481	0.0354468217061	-0.191891276792	-1.41750421265	0.168620733382	0.049018082188	0.902513899357	0.102048699994	-0.231283995892	0.606079577575	0.0165565714463	1.06803472849	-18.8805490317	-57.8432319757	23.6378900155
3	6.08454277962	0.399788024176	-0.170207265702	2.10553415409	0.233189473605	1.49553654255	0.0113995600645	0.620022830581	0.324763826139	-0.479433729486	0.0694288491645	-0.18568054785	-0.198684286559	0.124931509569	-0.00598991768266	0.414767773454	-0.0457342381725	-0.0071841520968	0.400170592199	0.0491189672402	0.40219006042	-10.4472431289	-70.1909441416	16.6362655324
4	3.19753592266	1.54420421105	1.49800231375	6.93355687378	3.18228479382	5.35907370907	0.111517502024	-0.705513077186	0.0578674456419	0.0801863711574	0.0219950558435	0.101064744965	-0.56579619384	0.176572595181	-0.320033001101	0.319641149875	-0.0376267980607	0.0169031351712	0.484911338018	-0.0130463826812	0.434535624434	2.0430008757	-59.3673831489	37.0459364184
5	1.61376694042	0.688081413435	0.376225651876	4.66518306884	3.07225214237	3.47937300538	0.119987221174	-0.375005026653	-0.276762371365	-0.0669609235967	0.0192677151759	-0.291644599061	0.186791879944	-0.0052463417948	-0.0993313866977	0.234902551458	-0.0450762939416	-0.0371640562729	0.382177374354	0.0765023898358	0.323973272643	-4.46909496027	-71.633987637	33.7755588996
6	4.72913573824	3.46615967007	3.18669704122	6.92645024807	1.1474418211	6.68180146763	0.0291405646417	-1.68399124178	0.211747495561	1.44098420513	0.0501565530118	0.622021624583	0.0947167359821	-0.940359828358	-0.213659767361	0.566031697242	-0.0511242690251	0.00760063094278	0.794414665949	0.036163705437	0.59366561365	-6.18535392113	-68.9780490912	43.3130352562
7	6.8168179309	1.51365290022	0.914282080882	9.14263188969	1.36981080123	5.40427193777	0.235167409746	-1.22289460757	-0.160630727251	1.31411775312	-0.138542403155	-0.453694159208	0.426081681315	-0.0914931694835	-0.200727404474	0.491153463596	-0.0654965952941	-0.119468752912	0.752432610509	0.0399705940095	0.443994448506	1.26668415924	-66.1722664871	47.0256473111
8	4.82627640948	2.72967916765	1.59305243461	8.20032806057	-0.210491189674	4.9952925369	-0.0285142697877	-0.191535621509	0.103266523863	-0.199815282322	0.0445262791696	-0.174445638762	-0.153098084574	0.337738464466	-0.0158903048495	0.272434437574	-0.0350691731105	0.0511546613473	0.462456734363	-0.0414883169548	0.474974149516	8.49566654239	-56.2216408185	33.5152357914
9	8.42239740931	-4.86060187685	-4.83251874495	2.74508101942	2.83884555755	2.80172185425	0.253459500598	0.0603994775789	1.09922687313	-0.426026880656	-0.516969729742	0.96423781751	-1.05130646717	-0.741190137574	-0.409851890999	0.554527615835	-0.0439715370504	-0.04724101067	0.558599767578	0.0095154861282	0.722477551065	-3.63227777724	-51.8255857228	32.3823380278
10	6.71419195687	2.02813341148	-2.94332765957	7.54386117031	-2.16938298929	6.66871016431	0.0368246944353	0.512498033134	0.0680261234352	-0.649541122964	0.0302597910588	0.0363044827205	-0.494960085513	0.149659695585	-0.000648346056858	0.350220281504	0.00379153530957	0.00085708719049	0.390594283152	-0.0389109097827	0.445655830795	-19.4870200805	-89.014860962	10.8087763209
11	5.09330933064	-1.83088593723	2.56131825503	7.89338304655	-2.57141107741	2.29925252173	-0.105190194189	0.33511152716	-1.31443117948	-0.584434749741	-0.240103294575	0.127872181716	1.49579868917	-0.31978729137	0.211060339514	0.689342789715	-0.095190344307	0.165155359407	0.587152809884	-0.129616384286	0.738770794794	-19.9786633345	-99.4513726366	16.0020067985
12	6.10400419639	1.20105230912	0.251704882142	2.0553959243	0.915904642274	0.96173986826	0.08210821614	-0.129635390202	-0.187197500157	0.26284082783	-0.0646431689281	-0.251635144575	0.116238321516	0.133373135843	0.0986690896307	0.431421507289	-0.00844360252502	0.0109484834451	0.338297596243	0.0234094620613	0.478940015654	-13.5202145922	-91.8230450923	21.0065044149
13	8.88537518619	-2.84705490809	-2.44417042639	3.1190795809	1.88174752955	8.48578310954	-0.147119065662	-1.03493877024	-0.52610754725	0.484302681416	0.0821567400224	-0.733123586228	-0.120699587248	0.646983674043	0.116005898802	0.356937488456	-0.0899527714073	-0.072144464021	0.30201150026	0.110348742833	0.60992702958	-5.53308552478	-87.5834544534	24.9346793476
14	1.16062602282	-0.278962460935	-1.8870499019	3.97422690266	-0.109211951326	5.19470839734	-0.0177306614502	0.810455768469	-1.76418500091	-0.53947760581	-0.216434744094	-0.0196065309759	0.697028525736	-0.476727604116	0.0812931649723	0.541554408119	0.0553247779955	-0.066924021711	0.660416946703	-0.351577206882	1.25098736243	-0.245850794217	-99.1473550433	3.97939793923
15	4.966546274	1.59392330444	0.15301455177	7.36230399007	4.50218806196	9.27662658759	0.624048502812	1.03674842483	-0.193485572139	-0.485199610703	0.173609057926	-0.813782395573	-0.395043166466	-0.00169452190638	-0.877192442902	0.520913690397	-0.0126311012896	0.0804211566274	0.508840715195	-0.0179373735931	0.572360424378	-2.59133445565	-83.5585585245	3.50165863957
16	4.7040182174	1.84092309495	-1.53054202352	4.54064668834	1.70819381322	5.91618080123	0.152372199618	0.601515536434	-0.902520970819	-0.160414746513	-0.0902191038284	-0.812669922148	0.553712070727	0.228216083941	-0.102845013249	0.705563789109	0.0683875549237	0.0410196885403	0.677098999558	-0.252792679872	0.929948413456	4.49645118421	-100.809594513	0.0626353408769
17	3.64479077781	0.19537066837	0.487049032371	3.93929650786	-1.76720074702	3.71295496485	0.277100610097	0.578823886356	0.246063299893	1.43241084221	-0.389406150033	0.478294089264	1.17671231795	-0.437551320743	0.27831043716	1.11546200143	-0.187316145478	0.253440683598	0.819930724685	-0.177550429553	1.69850377801	-2.72812696921	-106.688691	10.2950937322
18	6.6790395984	0.0987613310469	-0.220821564439	3.68307149832	-0.369767390095	3.82192274243	-0.0270925840892	-0.19395617977	0.340181515919	0.18361613803	-0.0829038847757	-0.0197858442594	-0.260805340364	-0.161480924717	0.101590515507	0.364748978496	0.044070808582	-0.0505588637605	0.416789511515	-0.00241161807466	0.287372393415	-37.5935106798	-69.2213407619	24.5131462611
19	2.24936016546	-0.075715313221	0.93219264894	4.20973521909	-1.2656475479	3.67430027565	-0.158352494895	-0.241882274712	0.635333120126	0.194578950728	-0.111070885878	0.492906545682	-0.689032685844	-0.301477626696	0.304882427285	0.538921257178	0.167840195084	-0.127727446842	0.701926004148	-0.0638039611637	0.55288292243	-50.9539954325	-54.9469356047	15.5684035327
20	2.57839409562	-0.044360251823	0.0661529321283	7.53094566621	-1.12987162153	5.29041416162	-0.135041831395	0.193778599067	0.495840779873	-1.15582399135	-0.238270601449	0.075782743998	-0.446802066416	-0.0589323429618	0.141950479152	0.583015057651	0.125733409255	-0.144579286928	0.650247316196	0.0150258328356	0.492319928127	-47.8363322981	-57.9683770485	5.77926483466
21	4.47384444753	1.2704314719	-1.60646610189	6.91051382155	-0.462298081824	7.03348716094	0.242546400198	-0.554893069052	0.653252351083	0.808621150732	-0.123714040774	0.601312002269	-0.778775591902	-0.705608187566	-0.263247479733	0.838531953233	0.297980498973	-0.0746668289085	0.778501760104	-0.101146999291	0.668097228738	-56.0606897477	-49.4079913547	22.6764998522
22	9.33974276957	0.861118054937	-1.24984138094	6.07694360389	-0.71591759513	6.28630658421	0.120284497417	0.0401257341437	-0.261131551176	0.321633071228	-0.0213462603787	0.204231354976	0.460477177733	-0.0500484788435	-0.0780289254314	0.2638408175	-0.00327197278001	-0.0212062352804	0.288473931712	-6.05968885649E-5	0.412602803291	-32.4687301228	-91.3341412821	17.9145535739
23	7.01436608979	-3.00295125085	2.56845721004	2.67430850365	-2.96598417424	7.68682214545	0.391795964987	1.47072467762	-1.74502280517	-0.269225558048	0.70599978259	0.658624352206	0.0745545867123	0.0562709634339	-0.410301370149	1.04035477488	-0.186606587218	0.0676971208533	1.12087541503	-0.29955696825	1.12586978918	-33.0581808039	-99.631364398	9.02916201886
24	4.20100848979	-0.625867846725	0.581540049128	2.6482760803	-0.960471146408	1.02149840154	-0.15500685444	0.872647105884	0.0648761614687	-0.542446938157	-0.00861923576947	0.118959862634	0.00633110089229	-0.275660410368	0.110237126247	0.458170941153	-0.0817988781068	-0.0227184906934	0.649102690758	-0.0389696176849	0.386082067721	-38.4942541908	-87.4142398921	10.0825981651
25	3.27753169338	1.95425480458	-0.996349138719	4.72242582711	-2.5101282999	3.06359546405	-0.30133325783	0.477723377934	0.0959343256458	-0.737054261705	0.321375600108	0.726568474719	0.65838206342	-0.719540479661	-0.0283114749086	0.489120874845	-0.159547784639	-0.00981799791498	0.674237778395	-0.163053130992	0.361884446436	-51.471276974	-95.495678963	14.3566124727
26	0.0540033984075	1.99927799971	-0.0112638303936	7.11816639967	-0.494384691499	2.25080800073	-0.0183307383351	0.158858229811	-0.0630912524579	0.31337099703	-0.141118884451	0.0963989349099	0.2819178123	-0.398990198475	0.166736216824	0.455144806673	-0.144137459965	0.077720129022	0.628966959372	-0.088437462259	0.426699442444	-50.098168441	-98.9175527021	26.5754383889
27	1.95587628899	-1.72766773982	0.481733736591	6.77920302344	-1.6118868469	3.38496583692	0.142487354465	0.520535953224	-0.305262103474	-1.40936566407	-0.081984120033	0.744000768616	1.01881675994	-0.545752878676	-0.0785209998914	0.98590975379	-0.343917749959	-0.0589157988603	1.03261236338	-0.178270965203	0.627156661943	-57.9196487038	-106.77462827	11.9723998502
28	7.20359688767	1.10202548551	-0.0617444923177	5.77572201433	0.232837607959	6.16288650474	0.256197730811	-0.319873899751	-0.192725917405	0.487188322837	-0.319385667964	0.262937668347	0.180744654061	-0.410144585897	0.173561875704	0.356802323578	0.00310933373588	-0.0578202730974	0.266212525967	-0.00117180072975	0.279113216881	28.0063149559	-59.6224579698	19.0762901209
29	6.89727394131	1.77881386729	-1.05898984479	7.67142969854	-1.62487349564	7.6580871138	-0.16745413862	0.149842788609	-0.986339113366	0.0764582574508	-0.0508500084439	-0.96877755024	1.19355337482	1.58087269991	0.0779998783134	0.83464126612	0.160624001179	-0.126711204573	0.616383215872	-0.123410005053	1.18304064907	37.9223676551	-66.3826179282	16.2329659938
30	3.37533525035	-0.407558030647	0.80301809761	2.81184201346	-0.629421831011	3.2596846953	-0.0405474224835	0.258590144781	0.145662978014	-0.21045611384	0.00441718706945	-0.213281744016	0.176743055372	0.0852844083355	0.0300868518912	0.371022411765	-0.00475813164939	0.0047474687095	0.304045002926	0.0139693155823	0.337155536376	31.3437544955	-56.487672223	9.51576907315
31	1.58600287981	2.15952599431	0.305970671322	7.08691638759	0.221010352378	2.30006283868	-0.249590492171	0.160930790991	-0.0862501482613	-0.792406367206	0.149884223144	-0.184906202816	0.0534568827858	0.0594646023643	0.0780556895917	0.304602605486	0.0127977258885	0.0675321870255	0.392470102279	-0.00071768485917	0.295784892177	24.1443849572	-68.3289292055	1.84087800858
32	1.92415450416	-1.89348187677	0.864245142724	8.14837399917	-1.66492172876	2.87600378811	0.285453139636	-0.131737649332	-0.156525056425	0.0817888877308	-0.0886537566395	0.576481153661	0.180394454003	0.175310771064	-0.121666785354	0.34139897247	-0.0513355066352	0.00799695763726	0.393556517214	-0.0314072313346	0.286737283732	19.652635257	-71.4346764265	7.08409582664
33	1.81628730768	-0.0290462819111	-0.635595773717	3.84856466076	-0.513136940661	3.62772620186	0.0812401909834	-0.0391857782955	0.122423824509	0.380049293115	-0.26181316792	0.416227171273	0.127889002597	-0.1345886411	0.155350230699	0.417740502146	-0.0328058200246	0.0151557757445	0.398560410225	-0.0843403513891	0.413164161623	13.1162463091	-69.786067414	11.7955664368
34	3.29977639475	-1.72158612739	0.558961046264	2.45701697063	-1.12944961899	3.49197990547	-0.235876282064	0.105882375485	-0.425139824231	0.245877636585	-0.124785475036	0.64090905727	-0.0238714883081	0.115594164349	0.252456427443	0.551975257484	-0.0597199639839	0.0531529185573	0.436357874002	-0.116593619595	0.561987987724	11.422284308	-81.9244305605	7.59643809382
35	2.19295585845	-0.277331797212	-1.64763260465	9.26141213114	2.71346881008	5.67830630061	-0.20486264006	0.596055020074	-0.174012151598	-0.30656652532	-0.021700645785	0.145945107111	0.275767253246	0.166529217677	0.228453826544	0.48586025224	-0.0183288342539	0.00291848515867	0.315646433322	-0.00115642198848	0.302972971112	23.1918186214	-81.4497861539	-5.66591346943
36	7.57751434939	0.0761418386894	-0.449097885924	7.72085041766	3.04918994668	2.9471314186	0.107847952067	-0.558354121452	0.0711613435376	1.00429802312	0.422883956042	-0.667903005036	-0.591374792497	0.392842180267	-0.727920980321	0.520423053594	-0.0236128234943	0.0242771968275	0.547531549154	-0.127460315621	0.524492355806	31.264428164	-77.7457374215	4.42414756206
37	6.07941432601	2.00254924195	-2.58120555069	3.25458830081	-1.704383732	6.87332732971	-0.16029508719	0.130618066422	0.473030064756	-0.290497279112	0.150514294255	0.14333472061	-0.126115388261	0.127833152619	0.101397803492	0.410332146205	0.0219496506078	-0.0792031142938	0.315933957237	-0.0101842688982	0.442214518818	23.5258086498	-36.6822215472	15.2018489326
38	4.89276205778	1.43887665339	-2.81552070704	5.1707927587	-1.62891145296	7.50443523293	-0.595030766549	0.303853050931	1.19514308536	-0.316757276105	0.651873469586	1.26995586668	-0.819014320484	-0.782388498853	-0.199519179078	0.631773979121	0.0968974044866	-0.10342456796	0.507897718123	-0.0506688925271	0.783573107542	13.3906360981	-32.525592781	18.5605889518
39	1.14164788807	1.92338130973	0.399170631187	2.30371388996	1.1831968616	3.65993438765	-0.0343399240015	0.00290926788434	0.0108964015043	-0.221524612935	-0.0088833422653	0.516734504549	0.144336715856	-0.378773977966	0.0286437799503	0.322537985918	0.0529695893	-0.0649145257857	0.352081268955	-0.027903458197	0.500959960425	13.2734192144	-42.8152926062	13.6809789722
40	2.88899366876	1.16540350619	-0.94928187694	4.4372433137	-1.6041951815	9.86959357837	-0.181379641156	0.315546564335	-0.461706526211	-0.643446272082	-0.0506511827736	0.212459014685	1.23164297086	-1.33072047624	0.285521766256	0.348117422288	-0.00767913055724	-0.0471465396283	0.401583071278	-0.0549226005611	0.449064008312	11.3899901149	-50.1578052773	7.30260802167
41	2.28444721473	0.0453941735799	-0.742254533931	2.89457623764	-0.782359811585	3.49961714602	-0.0699858194336	0.361927586875	0.971675805901	-1.04554461704	-0.000836754025195	1.18027830132	-1.15299575023	-0.310393263738	-0.0981159624907	1.00363277416	0.131160009492	-0.260099717771	0.58303108679	0.15003070927	0.837572565905	12.223592235	-26.0752052394	-6.76379124665
42	3.95690474553	0.873540271783	-0.277494030886	7.01241259408	0.220104474372	3.44692627346	-0.136129027766	-0.188427222262	0.3010502009	0.157866989696	-0.274255699486	0.703933590966	-0.58803658583	-0.0809898201407	0.20945403416	0.58875572443	0.0247482435494	-0.157798201703	0.406802263511	0.0592552009539	0.427534168648	18.0657929473	-31.855706766	-1.60949658435
43	8.04252154984	2.73087665856	-0.176732046807	8.69172054064	-0.679249971952	1.73482554958	0.0112645011038	0.716791889135	0.0888568523806	-1.13521683309	-0.553187786476	-0.243757546431	-0.422534221168	0.546273480893	0.355958673488	0.694360846233	0.0274775175082	-0.0144293122743	0.567942706228	0.0765447870171	0.453911771135	26.9076582229	-39.16272996	-3.34537799207
44	3.88782191211	-3.7418400277	-0.67988488571	6.45733805881	-2.47220815686	3.2684707317	0.154595581996	-0.50662600687	1.4507439236	1.03716223908	0.0813494282338	-1.85332118945	-1.60692656822	1.15927305812	0.156697575241	0.974256383981	-0.0763668078475	-0.112545406855	0.586742945666	0.10691170268	0.897682638064	25.455224024	-23.3384978379	-0.0410683457355
45	7.14671238107	-1.22997722648	0.487556477163	6.0371997696	0.411957137002	2.34826634288	-0.344897219249	0.954087537455	0.728065687097	-1.64036057274	0.257566655061	-1.0360976806	-1.75774949801	1.10245211785	-0.0824677021065	1.28028652571	-0.109324223078	0.036654882731	0.695134810416	0.168419348421	0.559145279526	23.5624746456	-23.8310710501	-11.1355691008
46	6.26866209915	-1.05711922673	-1.72847863602	6.49080632667	-1.59447184082	2.35074481218	-0.400899334899	1.92097379392	1.25494919355	-1.51436871712	0.14070278659	1.72809180586	-0.933419497479	-0.616741757203	0.0490082718183	1.13198021782	0.0494162136585	-0.507029220983	0.913480633401	0.0914984389987	1.2835293815	5.5993506241	-26.7097510479	-11.6762367795
47	2.34820865348	0.499277279454	2.60348722765	3.75366768165	5.2748962636	8.87080961761	-0.54850416795	-0.742777848182	1.36422155976	1.15979473292	-0.123373679869	3.23553889866	-0.569682287894	-1.15192353237	0.673048258654	0.88912751412	0.194585362981	-0.12329856227	0.625266610269	-0.090255386701	1.1733837012	5.6815322375	-26.2741914188	0.135765059229

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 1 through 28 )	A	A	1 - 28	1 - 28
2	2	chain 'A' and (resid 29 through 40 )	A	A	29 - 40	29 - 40
3	3	chain 'A' and (resid 41 through 92 )	A	A	41 - 92	41 - 92
4	4	chain 'A' and (resid 93 through 115 )	A	A	93 - 115	93 - 115
5	5	chain 'A' and (resid 116 through 151 )	A	A	116 - 151	116 - 151
6	6	chain 'A' and (resid 152 through 170 )	A	A	152 - 170	152 - 170
7	7	chain 'A' and (resid 171 through 183 )	A	A	171 - 183	171 - 183
8	8	chain 'A' and (resid 184 through 206 )	A	A	184 - 206	184 - 206
9	9	chain 'A' and (resid 207 through 218 )	A	A	207 - 218	207 - 218
10	10	chain 'B' and (resid 1 through 21 )	B	C	1 - 21	1 - 21
11	11	chain 'B' and (resid 22 through 40 )	B	C	22 - 40	22 - 40
12	12	chain 'B' and (resid 41 through 77 )	B	C	41 - 77	41 - 77
13	13	chain 'B' and (resid 78 through 92 )	B	C	78 - 92	78 - 92
14	14	chain 'B' and (resid 93 through 137 )	B	C	93 - 137	93 - 137
15	15	chain 'B' and (resid 138 through 156 )	B	C	138 - 156	138 - 156
16	16	chain 'B' and (resid 157 through 204 )	B	C	157 - 204	157 - 197
17	17	chain 'B' and (resid 205 through 227 )	B	C	205 - 227	198 - 210
18	18	chain 'C' and (resid 1 through 92 )	C	D	1 - 92	1 - 92
19	19	chain 'C' and (resid 93 through 138 )	C	D	93 - 138	93 - 138
20	20	chain 'C' and (resid 139 through 183 )	C	D	139 - 183	139 - 182
21	21	chain 'C' and (resid 184 through 218 )	C	D	184 - 218	183 - 217
22	22	chain 'D' and (resid 1 through 28 )	D	F	1 - 28	1 - 28
23	23	chain 'D' and (resid 29 through 40 )	D	F	29 - 40	29 - 40
24	24	chain 'D' and (resid 41 through 77 )	D	F	41 - 77	41 - 77
25	25	chain 'D' and (resid 78 through 115 )	D	F	78 - 115	78 - 115
26	26	chain 'D' and (resid 116 through 183 )	D	F	116 - 183	116 - 183
27	27	chain 'D' and (resid 184 through 217 )	D	F	184 - 217	184 - 217
28	28	chain 'E' and (resid 1 through 28 )	E	H	1 - 28	1 - 28
29	29	chain 'E' and (resid 29 through 40 )	E	H	29 - 40	29 - 40
30	30	chain 'E' and (resid 41 through 77 )	E	H	41 - 77	41 - 77
31	31	chain 'E' and (resid 78 through 115 )	E	H	78 - 115	78 - 115
32	32	chain 'E' and (resid 116 through 137 )	E	H	116 - 137	116 - 137
33	33	chain 'E' and (resid 138 through 170 )	E	H	138 - 170	138 - 170
34	34	chain 'E' and (resid 171 through 183 )	E	H	171 - 183	171 - 183
35	35	chain 'E' and (resid 184 through 204 )	E	H	184 - 204	184 - 204
36	36	chain 'E' and (resid 205 through 227 )	E	H	205 - 227	205 - 220
37	37	chain 'F' and (resid 1 through 21 )	F	I	1 - 21	1 - 21
38	38	chain 'F' and (resid 22 through 40 )	F	I	22 - 40	22 - 40
39	39	chain 'F' and (resid 41 through 77 )	F	I	41 - 77	41 - 77
40	40	chain 'F' and (resid 78 through 92 )	F	I	78 - 92	78 - 92
41	41	chain 'F' and (resid 93 through 115 )	F	I	93 - 115	93 - 115
42	42	chain 'F' and (resid 116 through 137 )	F	I	116 - 137	116 - 137
43	43	chain 'F' and (resid 138 through 156 )	F	I	138 - 156	138 - 156
44	44	chain 'F' and (resid 157 through 170 )	F	I	157 - 170	157 - 170
45	45	chain 'F' and (resid 171 through 183 )	F	I	171 - 183	171 - 183
46	46	chain 'F' and (resid 184 through 204 )	F	I	184 - 204	184 - 204
47	47	chain 'F' and (resid 205 through 216 )	F	I	205 - 216	205 - 216

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