PDB-4xi8: Crystal Structure of the FIC domain of Bep5 protein (VirB-translo...

ID or keywords:

Entry

Database: PDB / ID: 4xi8

Title

Crystal Structure of the FIC domain of Bep5 protein (VirB-translocated Bartonella effector protein) from Bartonella clarridgeiae

Components

Bartonella effector protein (Bep) substrate of VirB T4SS

Keywords

PROTEIN BINDING / SSGCID / Bartonella clarridgeiae / Bep5 / VirB-translocated Bartonella effector protein / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

protein adenylyltransferase / regulation of cell division / nucleotidyltransferase activity / ATP binding
Similarity search - Function

Biological species

Bartonella clarridgeiae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.95 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: Microorganisms / Year: 2021
Title: Evolutionary Diversification of Host-Targeted Bartonella Effectors Proteins Derived from a Conserved FicTA Toxin-Antitoxin Module.
Authors: Schirmer, T. / de Beer, T.A.P. / Tamegger, S. / Harms, A. / Dietz, N. / Dranow, D.M. / Edwards, T.E. / Myler, P.J. / Phan, I. / Dehio, C.

History

Deposition	Jan 6, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 13, 2016	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Derived calculations / Refinement description / Category: pdbx_struct_oper_list / software / Item: _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Sep 8, 2021	Group: Database references / Category: citation / citation_author / database_2 Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3	Sep 27, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4xi8.cif.gz	461.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4xi8.ent.gz	376.8 KB	Display	PDB format
PDBx/mmJSON format	4xi8.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xi/4xi8 ftp://data.pdbj.org/pub/pdb/validation_reports/xi/4xi8	HTTPS FTP

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Related structure data

Related structure data	4lu4C 4m16C 4n67C 4npsC 4py3C 4wgjC 2vzaS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3rty-4 3rty-1 6ytb-d 3rty-2 3f6r-d 2b2a-d 2vzy-d 2ow9-3 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-BaclA.17330.o

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Bartonella effector protein (Bep) substrate of VirB T4SS

B: Bartonella effector protein (Bep) substrate of VirB T4SS

C: Bartonella effector protein (Bep) substrate of VirB T4SS

D: Bartonella effector protein (Bep) substrate of VirB T4SS

E: Bartonella effector protein (Bep) substrate of VirB T4SS

F: Bartonella effector protein (Bep) substrate of VirB T4SS

hetero molecules

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

1

A: Bartonella effector protein (Bep) substrate of VirB T4SS

B: Bartonella effector protein (Bep) substrate of VirB T4SS

C: Bartonella effector protein (Bep) substrate of VirB T4SS

hetero molecules

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

2

D: Bartonella effector protein (Bep) substrate of VirB T4SS

E: Bartonella effector protein (Bep) substrate of VirB T4SS

F: Bartonella effector protein (Bep) substrate of VirB T4SS

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)	99.270, 122.860, 143.710
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P2₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D
5	1	chain E

NCS domain segments:

Component-ID: 1 / Ens-ID: 1

Dom-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	ALA	ALA	PHE	PHE	chain A	A	A	6 - 222	2 - 218
2	HIS	HIS	ILE	ILE	chain B	B	B	11 - 224	7 - 220
3	ILE	ILE	ILE	ILE	chain C	C	C	14 - 224	10 - 220
4	HIS	HIS	PHE	PHE	chain D	D	D	11 - 222	7 - 218
5	HIS	HIS	PHE	PHE	chain E	E	E	9 - 222	5 - 218

Details

biological unit is a trimer

#1: Protein	Bartonella effector protein (Bep) substrate of VirB T4SS Mass: 25993.082 Da / Num. of mol.: 6 / Fragment: UNP residues 14-226 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bartonella clarridgeiae (strain CIP 104772 / 73) (bacteria) Gene: BARCL_0262 / Plasmid: BaclA.17330.o.B2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: E6YGF5
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.81 Å³/Da / Density % sol: 56.22 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 19.9 mg/mL protein, 1:1 with Wiz3/4(g5): 20% PEG3350, 0.1 M sodium citrate/citric acid, pH 4.0, 0.2 M sodium citrate tribasic

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.97857 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jul 2, 2014

Radiation

Monochromator: diamond (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97857 Å / Relative weight: 1

Reflection

Resolution: 2.95→50 Å / Num. obs: 37608 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 6.1 % / B_iso Wilson estimate: 68.65 Å² / R_merge F obs: 0.999 / R_merge(I) obs: 0.075 / R_rim(I) all: 0.082 / Χ²: 1.011 / Net I/σ(I): 17.35 / Num. measured all: 229118

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	Redundancy (%)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
2.95-3.03		6.3	0.896	0.516	3.7	17183	2730	2729	0.562	100
3.03-3.11			0.94	0.394	4.71	16939	2691	2691	0.43	100
3.11-3.2			0.958	0.32	5.73	16423	2617	2617	0.349	100
3.2-3.3			0.968	0.269	6.82	15967	2543	2541	0.293	99.9
3.3-3.41			0.977	0.21	8.69	15246	2440	2439	0.229	100
3.41-3.53			0.986	0.168	10.73	14805	2377	2376	0.183	100
3.53-3.66			0.99	0.135	12.91	14308	2306	2304	0.148	99.9
3.66-3.81			0.994	0.105	16.04	13710	2232	2229	0.114	99.9
3.81-3.98			0.994	0.085	19.26	12952	2127	2125	0.093	99.9
3.98-4.17			0.997	0.073	21.21	12352	2041	2038	0.08	99.9
4.17-4.4			0.997	0.064	24.57	11647	1948	1941	0.07	99.6
4.4-4.66			0.998	0.058	25.77	11038	1842	1837	0.063	99.7
4.66-4.99			0.998	0.051	29.08	10394	1757	1754	0.056	99.8
4.99-5.39			0.997	0.053	28.38	9630	1612	1607	0.058	99.7
5.39-5.9			0.997	0.052	28.34	8982	1513	1508	0.057	99.7
5.9-6.6			0.998	0.048	29.34	8050	1370	1366	0.053	99.7
6.6-7.62			0.998	0.042	33.02	7090	1226	1221	0.046	99.6
7.62-9.33			0.999	0.034	37.75	5843	1030	1024	0.037	99.4
9.33-13.19			0.999	0.029	39.82	4525	835	825	0.032	98.8
	13.19		0.998	0.029	34.1	2034	495	436	0.033	88.1

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHENIX		refinement
PDB_EXTRACT	3.15	data extraction
BALBES		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 2VZA

2vza

Resolution: 2.95→46.021 Å / SU ML: 0.4 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 28.6 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2789	1886	5.02 %
R_work	0.2351	35687	-
obs	0.2373	37573	99.62 %

Solvent computation

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

Displacement parameters

B_iso max: 235.66 Å² / B_iso mean: 82.1295 Å² / B_iso min: 29.16 Å²

Refinement step

Cycle: final / Resolution: 2.95→46.021 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8677	0	12	8	8697
B_iso mean	-	-	89.69	59.83	-
Num. residues	-	-	-	-	1197

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	8879
X-RAY DIFFRACTION	f_angle_d	0.539	12070
X-RAY DIFFRACTION	f_chiral_restr	0.02	1375
X-RAY DIFFRACTION	f_plane_restr	0.003	1583
X-RAY DIFFRACTION	f_dihedral_angle_d	10.489	2929

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	4508	X-RAY DIFFRACTION	8.229	TORSIONAL
1	2	B	4508	X-RAY DIFFRACTION	8.229	TORSIONAL
1	3	C	4508	X-RAY DIFFRACTION	8.229	TORSIONAL
1	4	D	4508	X-RAY DIFFRACTION	8.229	TORSIONAL
1	5	E	4508	X-RAY DIFFRACTION	8.229	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 13

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.95-3.0298	0.3079	139	0.2885	2708	2847	100
3.0298-3.1189	0.3526	145	0.2777	2722	2867	100
3.1189-3.2195	0.327	141	0.2749	2717	2858	100
3.2195-3.3346	0.3243	141	0.2857	2710	2851	100
3.3346-3.4681	0.3825	133	0.2827	2720	2853	100
3.4681-3.6258	0.2814	138	0.2617	2740	2878	100
3.6258-3.8169	0.3279	176	0.2378	2714	2890	100
3.8169-4.0559	0.2416	133	0.2252	2732	2865	100
4.0559-4.3689	0.2366	158	0.2114	2733	2891	100
4.3689-4.8081	0.2054	138	0.2027	2765	2903	100
4.8081-5.5028	0.2873	151	0.2158	2764	2915	100
5.5028-6.9292	0.2755	149	0.2598	2797	2946	100
6.9292-46.0268	0.2731	144	0.2093	2865	3009	97

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	3.5046	1.7287	-0.1926	4.0929	2.7092	3.5348	-0.7458	1.2186	0.8953	-1.3271	-0.0446	1.4195	-1.4791	-0.7853	0.7162	0.7525	0.0387	-0.0766	0.6665	0.1384	0.7023	-34.2642	-9.5369	14.4242
2	2.7143	-0.6384	-1.4704	2.408	-0.5096	4.4813	-0.2524	-0.4682	0.3506	0.0928	0.0192	-0.1635	-0.1384	0.275	0.2405	0.2978	-0.0089	-0.0838	0.4088	0.0696	0.6743	-24.5665	6.9767	18.2142
3	1.1783	0.3559	-0.5573	3.6758	0.43	5.0072	-0.1736	0.1776	0.3593	0.0819	-0.0772	-0.4864	0.0047	0.0774	0.2954	0.3593	0.0527	-0.0268	0.4003	0.0788	0.7089	-24.2157	-7.5183	20.4874
4	0.9036	0.28	-0.0343	0.178	-0.1801	0.3146	-0.1616	0.087	-0.2091	-0.0682	-0.2451	-0.437	0.1295	0.5339	-0.2485	0.0708	0.0742	0.2241	0.5086	0.2059	1.2559	-11.5186	0.956	-0.2864
5	0.9765	-0.6329	0.0618	1.746	-2.5975	4.8717	-0.1231	0.137	-0.1132	-0.0655	0.2068	0.131	0.3345	-0.2594	-0.0314	0.2613	-0.0989	0.0252	0.3664	0.0003	0.6042	-22.9113	6.9074	-1.9408
6	6.9804	2.4467	-4.1787	4.163	-3.7316	4.9052	-0.3665	0.7958	-0.5533	-0.2911	0.0471	-0.1238	0.5703	-0.7461	0.2033	0.3241	-0.0086	-0.0649	0.4894	-0.0402	0.6187	-67.2354	25.331	4.7804
7	4.387	0.6515	0.3179	1.9623	0.0543	2.7622	-0.0815	0.6323	0.2653	-0.0396	0.1979	-0.3282	-0.244	-0.0431	-0.1175	0.2913	0.0055	-0.0647	0.265	0.0437	0.5777	-56.8613	35.2347	9.4222
8	4.5571	-1.5302	-0.4595	1.851	-0.8116	2.0337	0.1995	-0.3256	0.4005	0.3277	0.0011	-0.3994	-0.3569	-0.0489	-0.1414	0.4342	0.0238	-0.1673	0.3544	0.0383	0.5504	-44.9326	30.7608	21.1131
9	3.6477	-1.2567	-3.6815	6.1021	1.3966	3.749	-0.3901	-0.246	-0.8638	0.0938	0.076	-0.0631	0.3801	-0.2443	0.3449	0.3165	-0.0178	-0.023	0.3768	0.0925	0.853	-42.2436	17.3003	21.7585
10	3.7381	-4.2675	-4.5706	7.8205	3.8596	7.7604	-0.1715	0.1706	0.6408	-0.2607	-0.4992	-0.2773	-0.1684	-0.0732	0.7457	0.3112	0.0205	-0.0248	0.275	0.0939	0.9467	-29.0449	19.9932	10.6126
11	4.2094	-3.9892	2.5102	5.916	0.0025	4.5703	0.7079	-0.117	-1.4116	0.603	0.0967	0.281	1.8851	-0.7355	-0.6771	1.2204	-0.406	-0.1493	0.9036	0.0643	0.7029	-39.5309	0.1316	-25.2856
12	3.1145	0.4879	2.147	5.4554	-2.3537	3.9801	-0.1286	0.8898	-0.0649	-0.582	0.319	-0.427	0.034	0.0387	-0.1879	0.3957	-0.0923	0.1512	0.6395	-0.0264	0.4098	-29.6755	17.4185	-23.0966
13	7.0438	-2.0732	1.4504	4.9162	-2.4113	4.6179	0.1762	1.3718	-0.6378	-1.3816	-0.479	-0.3565	0.8081	0.2607	0.3323	1.1464	-0.2143	0.1297	1.1133	-0.2442	0.5512	-40.4208	8.2589	-33.3586
14	0.8503	-0.6367	0.8334	0.4632	-0.6182	3.648	-0.0818	1.0186	0.5923	-0.8542	0.0339	-0.3658	-0.775	-0.1961	0.0111	0.562	0.0335	0.0631	1.0033	0.2913	0.5321	-44.0981	32.5823	-25.7607
15	3.4928	-1.4297	-1.8701	2.253	2.5625	4.555	-0.1721	0.8724	0.5578	-0.1151	0.1286	0.6867	0.1774	-0.0463	0.0046	0.4385	-0.0245	0.0156	0.6104	0.1622	0.5022	-41.716	24.0974	-17.6263
16	1.9792	-1.1332	-0.4194	2.0471	0.7822	6.15	-0.5398	0.5604	0.8659	-0.29	-0.553	0.2843	-0.3913	-0.3801	0.9167	0.3559	-0.0249	-0.0706	0.5561	0.0969	0.6706	-50.5247	30.9643	-13.5536
17	5.1874	1.017	-2.3364	3.9063	-1.7619	9.1598	-0.2108	-0.7462	0.128	0.2069	-0.37	-0.9891	0.0442	1.1897	0.5352	0.3449	-0.0498	0.0254	0.7348	0.0542	0.828	-40.2018	30.9338	-1.21
18	3.1055	1.4355	4.0869	0.7001	2.2108	8.3351	-0.6051	-1.188	0.1587	0.6011	-0.2101	-1.0112	0.5712	-0.4632	0.6463	1.045	0.1618	-0.2552	0.9733	0.305	0.7698	-29.926	-23.8048	56.1449
19	1.394	-0.7145	1.1246	0.6834	-0.4161	1.6598	-0.6269	-0.4805	0.7249	0.2129	0.0245	-0.5782	-0.7416	-0.1746	0.6649	1.4464	-0.0853	-0.8302	1.2319	0.3729	1.2867	-17.6341	-10.2147	61.2985
20	4.6979	0.6413	0.1964	1.7771	1.2877	2.06	-0.1447	-0.0517	0.1105	0.6235	-0.3423	-0.8292	-0.0456	0.7577	0.0818	0.6377	0.077	-0.3439	0.7687	0.3455	1.4889	-11.5552	-11.2471	46.8245
21	3.0453	-2.1693	2.2936	2.7924	0.0445	7.4498	-0.037	-0.0607	-0.3592	0.7774	-0.3882	-0.5873	0.3406	0.5658	0.1985	0.8744	0.2157	-0.1546	0.5621	0.398	1.3119	-19.9513	-24.6755	50.8264
22	2.7748	2.8876	-1.0536	9.9454	3.2609	3.1815	0.1494	0.3153	-0.9692	0.059	0.0708	-0.7749	1.0016	0.3112	0.0745	0.5881	-0.0025	-0.0037	0.6255	0.0054	0.8613	-27.7772	-25.442	42.0352
23	3.598	2.4479	-2.1989	2.0721	-2.2387	2.701	-0.4421	0.5999	-0.2235	-0.5281	0.0903	-1.9207	0.2342	0.6405	0.306	0.4847	-0.0579	0.0626	1.0334	0.3583	1.2411	-14.5962	-6.4685	33.4993
24	1.3438	2.5495	-0.0313	9.8694	4.0161	3.2997	-0.4817	0.4515	0.0658	0.0716	-0.0448	-1.398	-0.2087	0.5463	0.1863	0.5905	0.0048	-0.243	0.6502	0.32	1.0241	-21.5711	0.2152	36.5063
25	2.719	-0.8476	0.9425	2.0643	0.3894	1.8231	-0.1415	0.1478	0.671	1.0266	0.1774	-1.1895	-0.0845	0.2611	0.054	0.8417	0.1179	-0.3667	0.7526	0.2534	1.2809	-19.749	-3.3502	46.8028
26	8.919	-1.7784	-3.923	2.0156	3.9044	9.1272	-0.2739	0.0204	0.3516	0.562	-0.2917	-0.637	0.7805	-0.6948	0.573	0.5581	0.0628	-0.1549	0.4548	0.1041	0.5128	-33.7692	-0.8206	42.0949
27	3.8418	0.5592	3.875	7.1676	1.6167	4.1037	-0.4137	-0.0105	1.2492	0.1231	-0.4103	-1.4951	-0.6045	0.5659	0.6608	0.5746	-0.0095	-0.1834	0.6252	0.1437	0.8532	-28.1103	5.6916	38.2608
28	4.7964	2.2226	3.4326	1.5021	1.0688	3.0315	-0.2891	-0.3212	0.5864	0.2917	-0.0571	-0.2601	-0.6138	0.0056	0.2189	1.0421	0.0044	-0.7307	0.7925	-0.2156	1.2887	-24.3973	14.8384	50.2151
29	7.8755	-4.6916	-4.9066	4.7331	4.6051	8.3127	-0.3366	-0.4835	-1.0926	0.6902	-0.3427	0.8626	0.5838	-0.107	0.5307	0.7277	0.0049	-0.0864	0.5362	0.0079	0.6209	-51.3577	15.4555	42.0362
30	8.9576	5.9696	3.1242	7.9579	5.17	4.2889	-0.3279	0.2585	0.9457	0.7877	-0.1133	-1.1337	-0.1191	0.5712	0.339	0.5706	0.0018	-0.3421	0.4836	0.1902	0.8654	-32.5952	16.7932	43.0467
31	1.6003	-0.1569	-1.581	4.8717	4.6699	5.7631	0.0159	-0.0246	0.8696	0.6237	-0.0643	-1.1677	-0.213	-0.0554	0.0767	0.9214	-0	-0.5507	0.4305	0.0959	1.1151	-34.7263	32.0698	47.1411
32	0.9575	0.2992	0.3136	0.3919	0.7435	1.7208	-0.1831	-0.1245	0.7463	0.8615	-0.1662	-0.9411	-0.1532	0.2173	0.0941	1.198	-0.0237	-0.5297	0.4993	-0.0758	0.9621	-41.9408	29.7689	53.3442
33	2.1111	-2.5965	0.1275	5.9619	4.0507	6.3951	-0.0653	-0.4035	-0.1012	0.7142	-0.8792	0.6798	-0.0307	-1.2597	0.856	1.6089	-0.2584	-0.4988	0.6896	-0.0747	0.7762	-44.0454	19.4302	66.7772
34	0.5348	0.6032	-0.3992	3.6803	3.0593	4.7705	-0.1258	-0.4651	0.2206	1.3111	0.0948	-0.8684	0.5668	0.3128	-0.2376	1.9033	0.1215	-0.6565	0.6074	-0.2191	0.9498	-34.8242	23.1326	70.2755
35	4.163	0.6748	2.405	0.8571	0.7738	3.121	0.4574	0.0204	-0.1337	0.1203	-0.0106	-0.1332	-1.187	0.3311	-0.3732	2.6332	0.3219	-0.4774	1.3041	-0.2767	0.7537	-32.8706	16.7687	81.479
36	2.2399	0.9499	0.0657	0.9508	1.0838	2.0356	0.3635	-1.1575	-0.5007	0.6705	0.0207	-0.2849	0.722	0.2415	-0.3295	2.25	-0.0021	-0.5303	2.0179	0.017	0.5692	-27.6415	10.4944	90.1055
37	0.1498	0.084	0.2656	0.0602	0.1392	0.4705	-0.0938	-0.2204	-0.0736	-0.1178	-0.0284	0.008	-0.1505	0.0541	0.0014	1.8646	0.62	-0.043	2.3524	0.1988	0.5399	-38.2603	3.2176	95.79
38	0.3285	0.4283	-0.2199	0.6932	0.3247	2.8965	0.0884	-1.1968	-0.231	0.2885	0.0242	-0.0801	-0.2978	0.4284	0.0138	2.1649	0.1916	-0.7898	2.2699	0.3089	0.8667	-18.5013	-2.6923	94.8036
39	2.2325	-0.2821	0.7508	0.4362	-0.5658	1.6408	0.0306	-0.6563	-0.1133	0.0954	0.1594	0.0324	-0.088	-0.3016	0.1997	2.4639	0.5746	-1.1107	1.1746	-0.2078	0.982	-21.2248	-0.2271	84.1718
40	1.0966	-0.9529	0.73	1.0454	0.0719	2.721	-0.2171	-0.9258	-0.2944	0.3937	0.3499	-0.0525	-0.3149	-0.4517	-0.0691	1.8232	0.4382	-0.7078	0.9683	-0.0111	0.9447	-24.0572	-4.588	74.6408
41	0.3608	-0.3314	0.3245	0.8329	-0.898	1.3077	-0.1292	-0.0442	0.0107	-0.0471	0.0756	-0.0214	-0.2706	-0.0696	0.0476	1.8141	0.2061	-1.0897	0.7243	0.2763	1.1585	-17.976	-2.8863	67.8552

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 21 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 22 through 75 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 76 through 105 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 106 through 144 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 145 through 222 )	A
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 11 through 34 )	B
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 35 through 105 )	B
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 106 through 177 )	B
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 178 through 210 )	B
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 211 through 224 )	B
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 14 through 34 )	C
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 35 through 75 )	C
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 76 through 105 )	C
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 106 through 144 )	C
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 145 through 187 )	C
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 188 through 210 )	C
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 211 through 224 )	C
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 11 through 34 )	D
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 35 through 55 )	D
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 56 through 75 )	D
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 76 through 95 )	D
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 96 through 105 )	D
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 106 through 127 )	D
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 128 through 144 )	D
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 145 through 177 )	D
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 178 through 190 )	D
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 197 through 210 )	D
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 211 through 222 )	D
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 9 through 34 )	E
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 35 through 55 )	E
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 56 through 75 )	E
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 76 through 177 )	E
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 178 through 187 )	E
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 188 through 222 )	E
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 31 through 63 )	F
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 64 through 75 )	F
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 76 through 108 )	F
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 109 through 119 )	F
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 120 through 165 )	F
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 166 through 200 )	F
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 201 through 222 )	F

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