PDB-5vu3: Crystal structure of the competence-damaged protein (CinA) superf...

ID or keywords:

Entry

Database: PDB / ID: 5vu3

Title

Crystal structure of the competence-damaged protein (CinA) superfamily protein ECL_02051 from Enterobacter cloacae

Components

Competence damage-inducible protein A

Keywords

STRUCTURAL GENOMICS / UNKNOWN FUNCTION / OUTER MEMBRANE BIOGENESIS / CSGID / NIAID / NATIONAL INSTITUTE OF ALLERGY AND INFECTIOUS DISEASE / Center for Structural Genomics of Infectious Diseases

Function / homology

Function and homology information

CinA-like / CinA, C-terminal / CinA-like, C-terminal / : / Competence-damaged protein / Maf protein / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology

Biological species

Enterobacter cloacae subsp. cloacae (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 1.868 Å

Authors

Stogios, P.J. / Skarina, T. / McChesney, C. / Sandoval, J. / Di Leo, R. / Savchenko, A. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of the competence-damaged protein (CinA) superfamily protein ECL_02051 from Enterobacter cloacae
Authors: Stogios, P.J.

History

Deposition	May 18, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 14, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 4, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5vu3.cif.gz	547.6 KB	Display	PDBx/mmCIF format
PDB format	pdb5vu3.ent.gz	456.2 KB	Display	PDB format
PDBx/mmJSON format	5vu3.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5vu3_validation.pdf.gz	499.3 KB	Display	wwPDB validaton report
Full document	5vu3_full_validation.pdf.gz	506.7 KB	Display
Data in XML	5vu3_validation.xml.gz	68.4 KB	Display
Data in CIF	5vu3_validation.cif.gz	101.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vu/5vu3 ftp://data.pdbj.org/pub/pdb/validation_reports/vu/5vu3	HTTPS FTP

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Related structure data

Related structure data	5kvkS S: Starting model for refinement
Similar structure data	5i7w-2 6kza-1 2ccz-d 2h47-3 1nn2-d 5i7w-1 2h47-4 2bat-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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 - HomologyF&H Search
Other databases	TargetTrack: CSGID-IDP95706

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Competence damage-inducible protein A

B: Competence damage-inducible protein A

C: Competence damage-inducible protein A

D: Competence damage-inducible protein A

E: Competence damage-inducible protein A

F: Competence damage-inducible protein A

G: Competence damage-inducible protein A

H: Competence damage-inducible protein A

hetero molecules

143 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Competence damage-inducible protein A

C: Competence damage-inducible protein A

hetero molecules

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

2

B: Competence damage-inducible protein A

D: Competence damage-inducible protein A

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

3

E: Competence damage-inducible protein A

G: Competence damage-inducible protein A

hetero molecules

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

4

F: Competence damage-inducible protein A

H: Competence damage-inducible protein A

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

Unit cell

Length a, b, c (Å)	44.529, 52.825, 132.156
Angle α, β, γ (deg.)	85.27, 87.19, 68.98
Int Tables number	1
Space group name H-M	P1

#1: Protein	Competence damage-inducible protein A Mass: 17805.939 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56) (bacteria) Strain: ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56 / Gene: cinA, ECL_02051 / Plasmid: pMCSG53 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A0A0H3CM13
#2: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#3: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1779 / 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: 2.03 Å³/Da / Density % sol: 39.52 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5 Details: PEG 2K MME, 0.2 M ammonium sulfate, 0.1 M sodium acetate pH 4.6, 10 mM nicotinamide mononucleotide

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
Detector	Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Feb 28, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 1.87→30 Å / Num. obs: 96710 / % possible obs: 93 % / Redundancy: 2.7 % / R_pim(I) all: 0.04 / R_sym value: 0.053 / Net I/σ(I): 26.33
Reflection shell	Resolution: 1.87→1.9 Å / Redundancy: 2.7 % / Mean I/σ(I) obs: 2.63 / Num. unique obs: 4175 / CC_1/2: 0.668 / R_pim(I) all: 0.379 / R_sym value: 0.486 / % possible all: 90.4

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Processing

Software

Name	Version	Classification
PHENIX	(dev_2733)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing
PHENIX		model building
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5kvk

5kvk

Resolution: 1.868→29.867 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 20.76 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1928	1999	2.29 %	RANDOM
R_work	0.1512	-	-	-
obs	0.1521	87363	94.03 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.868→29.867 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9866	0	17	1779	11662

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	10182
X-RAY DIFFRACTION	f_angle_d	0.697	13863
X-RAY DIFFRACTION	f_dihedral_angle_d	20.951	3652
X-RAY DIFFRACTION	f_chiral_restr	0.047	1700
X-RAY DIFFRACTION	f_plane_restr	0.003	1786

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 (%)
1.8677-1.9144	0.3272	124	0.2658	5792	X-RAY DIFFRACTION	89
1.9144-1.9662	0.3069	142	0.2241	5854	X-RAY DIFFRACTION	91
1.9662-2.024	0.2307	134	0.2026	5999	X-RAY DIFFRACTION	91
2.024-2.0894	0.2474	147	0.1939	5907	X-RAY DIFFRACTION	92
2.0894-2.164	0.2531	147	0.1889	5974	X-RAY DIFFRACTION	92
2.164-2.2506	0.2347	132	0.1721	6081	X-RAY DIFFRACTION	93
2.2506-2.353	0.2342	159	0.1604	6069	X-RAY DIFFRACTION	94
2.353-2.477	0.1728	146	0.159	6096	X-RAY DIFFRACTION	94
2.477-2.6321	0.2219	142	0.1616	6139	X-RAY DIFFRACTION	94
2.6321-2.8352	0.2058	133	0.161	6166	X-RAY DIFFRACTION	96
2.8352-3.1203	0.1762	148	0.1461	6254	X-RAY DIFFRACTION	96
3.1203-3.5711	0.1845	147	0.1328	6290	X-RAY DIFFRACTION	97
3.5711-4.4968	0.1542	145	0.1141	6357	X-RAY DIFFRACTION	98
4.4968-29.8703	0.1508	153	0.1378	6386	X-RAY DIFFRACTION	98

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	5.1325	2.555	-3.1353	5.6935	-3.6957	3.512	-0.2218	-0.2098	-0.2483	0.1967	-0.056	-0.1232	0.4409	0.0823	0.1144	0.2158	0.0281	0.0095	0.1757	-0.0058	0.1979	13.0858	-42.8662	43.3256
2	8.636	-4.0445	-2.2971	5.3992	5.1386	7.8442	-0.4141	-0.1862	-0.7244	-0.0693	-0.0786	-0.4887	0.5376	0.7345	0.4905	0.1929	0.0226	0.057	0.197	0.0859	0.4	27.4658	-39.4756	25.4686
3	6.5431	-0.9285	0.3611	4.4386	-0.5059	3.9778	-0.1557	-0.1079	0.0718	0.1	0.06	-0.2295	0.0101	0.1326	0.0948	0.1409	-0.0401	0.0272	0.0994	0.0152	0.1744	18.7238	-29.4107	22.3845
4	6.2756	-0.3461	1.307	2.286	-0.9963	2.6511	-0.1014	0.3471	-0.0395	-0.3765	0.1166	-0.0883	0.058	-0.0216	-0.0249	0.2222	-0.0705	0.051	0.1433	-0.0273	0.1546	11.0959	-34.7312	8.3028
5	3.5056	-0.3496	-1.3284	2.5686	0.4112	2.9516	-0.053	0.2218	-0.199	-0.1931	-0.0123	0.0261	0.0954	-0.3996	0.0602	0.1678	-0.067	0.0187	0.1606	0.0071	0.1762	5.2093	-37.1244	21.047
6	1.5279	1.1416	-2.9753	6.5174	2.4963	9.7117	0.2013	-0.9374	-1.7942	-0.2541	-0.0713	-1.6898	1.4346	0.7153	0.052	0.3389	0.0241	0.062	0.2131	0.1381	0.6715	20.2665	-46.8693	25.8258
7	3.7629	2.753	2.9055	6.0902	4.7567	3.995	-0.0642	0.1234	-0.1247	0.3901	-0.0601	0.1066	1.0744	-0.0806	0.1405	0.2439	-0.0148	0.0206	0.2291	0.0319	0.2501	2.2247	-45.5451	22.8833
8	6.2805	-0.0768	-4.8561	1.9954	-0.3805	5.4007	-0.1612	0.3969	-0.1266	-0.0211	0.0356	0.4246	0.0513	-1.0361	0.13	0.1214	0.0188	-0.0034	0.32	-0.0056	0.2275	-8.6526	-32.5388	43.03
9	5.5477	-0.2592	-0.0766	5.1997	0.2826	4.2796	-0.1793	0.1371	0.1928	-0.0507	0.0962	0.1552	-0.252	-0.3149	0.0705	0.1182	0.021	0.0083	0.143	-0.0003	0.132	-0.3173	-25.5463	48.7366
10	2.4617	0.9964	-2.3947	2.4044	2.0891	7.0866	0.0086	-1.0496	-0.4352	0.4023	-0.0189	-0.3407	-0.296	0.3911	-0.0284	0.3003	0.0203	-0.0577	0.3497	0.0079	0.2306	9.655	-26.0248	65.0575
11	6.3019	-1.7913	3.8775	2.7507	-1.2407	5.1631	-0.1977	-0.2958	-0.0227	0.3491	0.15	-0.0515	0.049	-0.1939	0.0394	0.2354	0.0239	0.0104	0.219	0.0104	0.13	3.6709	-34.4889	63.2932
12	2.0157	-0.7406	-0.7875	2.2779	0.2428	3.6159	-0.1331	-0.2636	-0.0122	0.0793	0.0644	-0.1398	0.2775	0.2828	0.0487	0.1097	0.0293	0.0018	0.1704	0.0105	0.1507	8.2566	-37.3765	50.4514
13	3.1262	-1.9919	-0.125	9.0129	6.2712	4.9638	0.2756	-0.6388	1.2506	0.7161	0.3203	-0.4809	-2.2515	-0.7269	-0.599	0.7771	0.1609	0.1297	0.403	0.0042	0.4719	3.3198	1.4042	40.7524
14	2.2633	0.2694	2.4051	1.6581	0.1658	2.6583	0.0536	0.1589	0.1661	0.037	0.006	0.255	-0.2602	-0.7407	-0.0388	0.1867	0.0367	0.0301	0.2904	0.0237	0.2938	3.4217	-9.0372	20.991
15	3.8215	-0.348	-0.2531	4.6609	-1.536	5.8638	-0.068	-0.0761	-0.0993	0.1371	0.1091	0.2211	-0.1029	-0.271	-0.0063	0.1036	-0.0218	0.0282	0.0913	0.0061	0.1944	12.912	-18.3991	20.2957
16	4.7001	-0.8115	0.644	5.0821	-0.2465	3.1227	-0.1835	-0.2163	-0.5802	-0.0769	0.1163	0.1883	0.0104	-0.0988	0.1031	0.1635	-0.053	-0.0027	0.1189	0.0196	0.1688	17.1965	-21.6557	14.3576
17	5.1127	2.1822	1.5809	2.5994	0.5212	1.5961	-0.1252	0.233	0.2127	-0.1616	-0.0397	-0.3569	-0.0291	0.3165	0.1423	0.143	-0.0447	0.0386	0.1959	0.0518	0.2496	26.7118	-13.7655	10.7127
18	1.0548	0.7906	-0.4959	2.5221	0.4376	5.0041	0.0854	-0.041	0.003	0.2226	-0.0757	-0.2036	-0.0839	0.3961	-0.0009	0.1225	-0.0425	0.0045	0.1431	0.0108	0.2108	21.2173	-10.2623	23.2937
19	8.2974	4.6623	-5.923	6.3798	-5.4935	7.7939	0.012	0.1659	0.4278	-0.3828	-0.0749	-0.5019	-0.4354	0.3122	-0.0139	0.3726	-0.1027	0.018	0.2012	0.026	0.3517	25.0126	-4.9673	30.6944
20	7.2147	0.5353	0.024	3.4398	1.004	3.9404	-0.0498	-0.2284	0.1911	0.2196	0.0066	-0.3764	-0.2936	0.3708	0.0379	0.2007	-0.0265	-0.0298	0.1197	0.0207	0.1939	14.4949	-14.494	51.543
21	4.8658	1.1257	0.2343	4.1162	-1.0244	4.5042	0.074	-0.107	-0.333	0.191	-0.0388	-0.0778	-0.3451	0.0364	-0.0269	0.2156	0.0452	-0.0513	0.1166	-0.0279	0.1477	5.3905	-18.4049	55.7594
22	7.375	-4.6907	2.0303	5.856	-1.7212	0.6381	-0.3011	-0.6295	0.4064	0.462	0.3354	0.1219	-0.373	-0.2096	-0.0139	0.3913	0.1037	0.012	0.2662	-0.0604	0.2523	-3.1511	-7.0659	59.5333
23	2.7096	-0.4697	1.3831	2.0177	-0.3176	2.7102	-0.1582	-0.1599	0.2677	0.2271	0.0304	-0.1049	-0.372	-0.1857	0.129	0.2736	0.0296	-0.0015	0.1358	-0.0039	0.2046	2.7755	-7.281	47.3536
24	5.4051	5.0604	6.2839	5.6173	6.4421	7.6653	-0.5456	0.1273	1.3159	0.8991	0.0766	-0.2998	-1.4547	0.5901	0.2904	0.8232	-0.1745	-0.213	0.3306	0.0241	0.4936	19.2132	-2.2623	51.4549
25	5.4022	-6.1983	1.658	7.8708	-0.2526	4.2036	0.8317	0.5827	1.5165	-1.9854	0.3599	-1.3046	-1.3803	1.3808	-1.0355	1.4865	-0.4671	0.1933	0.8363	-0.0986	0.7387	30.3304	-22.8522	-47.612
26	7.5634	-0.3491	3.208	2.1422	0.3861	4.3435	-0.2394	0.5045	-0.0607	-0.3545	0.2662	-0.6018	0.1383	1.3409	0.0881	0.2505	0.008	0.0978	0.4632	-0.0571	0.2917	37.4605	-33.4981	-25.6599
27	3.5865	0.4376	-1.8223	3.2028	0.9453	6.714	-0.0668	-0.0776	-0.0844	0.0506	0.135	-0.0897	0.4844	0.4932	-0.0389	0.2351	0.0162	-0.0164	0.1735	-0.0133	0.169	27.6442	-37.0897	-14.658
28	2.5157	-1.4137	-1.3855	3.317	1.2142	3.5724	0.0818	-0.0824	0.1291	0.1164	0.0676	-0.1231	-0.0728	0.2272	-0.1677	0.2032	-0.068	0.0127	0.2154	-0.0285	0.183	26.5202	-26.6882	-6.8499
29	3.142	-0.3447	1.7006	3.1296	0.9595	4.3762	-0.1096	0.0224	0.068	-0.1344	0.1091	0.0732	-0.3931	0.0295	0.0001	0.2625	-0.008	0.0496	0.1568	0.0176	0.1579	22.4198	-24.3169	-18.3461
30	3.1912	-0.6534	1.9004	3.0581	1.656	2.5637	0.554	0.9902	1.3016	-0.6947	0.3099	-1.7502	-1.8052	2.4817	-0.7477	0.4859	-0.1668	0.1581	0.7711	-0.057	0.5476	38.8396	-23.9314	-23.795
31	4.5563	0.8802	6.2773	2.3492	0.7145	8.7392	0.0464	-1.0332	0.0687	0.9806	-0.2967	-0.2055	-2.0303	-0.2064	0.2608	0.9789	0.0122	0.1058	0.5256	0.0083	0.3416	30.5499	-3.5569	118.9003
32	4.4488	5.3537	4.3213	8.2945	6.4394	4.9626	-0.1302	0.0935	0.1705	-0.6333	-0.0732	0.1227	-0.5813	0.1003	0.2317	0.5082	0.033	0.0069	0.2559	-0.0009	0.2162	21.5243	-14.5009	100.3266
33	4.8794	-2.7757	1.4272	6.3315	0.3849	3.3833	-0.2122	-0.3354	0.1659	-0.253	-0.1416	0.6684	-0.6189	-0.6086	0.2814	0.3928	0.0855	-0.0989	0.3138	-0.0953	0.2766	13.2799	-23.8358	89.686
34	7.403	0.7195	-2.6345	2.5493	-0.0173	5.3491	0.0357	0.6534	-0.0142	-0.8797	0.068	-0.1856	-0.5825	0.5137	-0.1071	0.5446	0.0155	-0.0223	0.4255	-0.0349	0.2261	22.7421	-30.9311	73.437
35	3.921	0.4713	0.3354	2.8052	0.3739	3.5493	-0.3133	0.5203	0.0276	-0.9397	0.2541	0.0345	-0.6057	0.7247	0.0205	0.6339	-0.0691	-0.0202	0.408	0.0037	0.1877	26.3083	-24.445	77.7554
36	4.6646	-0.3894	2.0983	2.8555	-0.8063	5.3849	-0.1528	0.3147	0.4894	-0.639	0.057	0.0286	-0.8171	0.3773	0.1491	0.4982	-0.0712	-0.0201	0.2525	0.0165	0.1932	25.7033	-18.855	86.6532
37	8.0458	-3.417	2.6451	5.6556	2.9674	6.8228	-0.403	0.8445	-0.4037	-0.3749	-0.252	0.8324	0.9384	0.0266	0.5584	0.6914	-0.3002	-0.0723	0.4557	0.0291	0.3734	0.1406	-61.8252	-32.1396
38	2.7197	-2.2943	-2.6022	2.2593	2.3705	2.5825	0.043	-0.3173	-0.0803	0.3809	-0.3349	0.5374	0.2284	-0.2371	0.3163	0.456	-0.1435	0.0491	0.2862	-0.0247	0.3006	7.3605	-48.3557	-12.4784
39	5.5275	-1.2869	-0.4098	3.2932	0.3938	3.1021	0.1789	-0.0471	0.0658	0.2537	-0.0792	0.1475	0.3075	-0.1509	-0.0832	0.3967	-0.0537	-0.0066	0.1689	0.0151	0.1982	18.9776	-43.2621	-13.0164
40	3.6093	-0.0349	-0.3728	2.487	-0.0029	1.0315	0.1973	-0.2623	-0.2547	0.5348	-0.06	-0.3441	0.4424	0.1627	-0.1245	0.6227	0.034	-0.1157	0.2399	-0.0026	0.2508	30.1799	-51.8848	-5.9762
41	3.1191	-1.033	-0.3989	3.4919	2.7328	4.3088	0.1674	0.0464	-0.1955	0.108	0.0801	-0.0663	0.5409	0.3045	-0.2343	0.5691	0.0397	-0.1	0.1836	0.0052	0.2249	24.2214	-56.9341	-16.5502
42	3.1035	-1.7152	2.1534	7.5734	3.9162	6.3212	-0.5183	-0.866	-0.904	1.5305	-0.2953	1.1808	0.5388	-0.6034	0.6183	0.8269	-0.1714	0.095	0.4	0.0474	0.4073	8.1838	-57.3832	-9.1025
43	7.3932	-0.8266	-2.1277	3.8702	-4.9935	7.8639	-0.4448	-0.8615	-1.4733	0.2371	0.1853	-0.8233	1.3582	0.0933	0.2775	1.0361	0.1067	-0.2997	0.4441	0.0561	0.7712	30.0142	-57.2509	112.9844
44	3.9317	-0.1773	0.7383	1.3688	0.2742	5.3908	0.3169	0.1232	-0.351	0.4777	0.0337	-0.2087	0.8045	0.8469	-0.2285	0.5527	0.1591	-0.1786	0.3604	-0.073	0.3043	28.0993	-49.5738	93.8859
45	5.2538	-2.3691	0.0894	5.8853	1.6209	2.6151	0.2481	0.4277	-0.1279	-0.139	0.0167	-0.2363	0.387	0.2207	-0.2027	0.3126	0.0374	-0.0707	0.2215	0.001	0.1491	21.2936	-41.7651	86.7755
46	4.3362	0.3863	-0.501	5.8968	0.9796	5.4841	-0.0965	-0.0774	0.1952	-0.0052	0.0172	0.0882	-0.0823	-0.0455	0.0933	0.2727	0.0436	-0.0284	0.214	-0.0152	0.1009	13.9077	-38.6737	81.8795
47	4.7267	-0.3721	-0.2224	2.8843	1.0994	4.4044	0.155	0.1818	-0.2657	-0.0792	-0.2728	0.3643	0.1692	-0.7485	0.1277	0.3122	0.0114	-0.0834	0.3178	-0.0373	0.2485	7.7284	-44.0069	84.4596
48	3.9167	-1.3486	-0.9841	3.5272	2.3679	7.0919	0.1588	0.1036	-0.192	0.1974	-0.1399	0.1312	0.6758	-0.4534	-0.0231	0.3979	-0.0686	-0.044	0.1863	0.0458	0.1819	11.6322	-47.2898	93.873

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:18)
2	X-RAY DIFFRACTION	2	(chain A and resid 19:30)
3	X-RAY DIFFRACTION	3	(chain A and resid 31:62)
4	X-RAY DIFFRACTION	4	(chain A and resid 63:108)
5	X-RAY DIFFRACTION	5	(chain A and resid 109:163)
6	X-RAY DIFFRACTION	6	(chain A and resid 164:169)
7	X-RAY DIFFRACTION	7	(chain B and resid 0:11)
8	X-RAY DIFFRACTION	8	(chain B and resid 12:30)
9	X-RAY DIFFRACTION	9	(chain B and resid 31:62)
10	X-RAY DIFFRACTION	10	(chain B and resid 63:73)
11	X-RAY DIFFRACTION	11	(chain B and resid 74:105)
12	X-RAY DIFFRACTION	12	(chain B and resid 106:169)
13	X-RAY DIFFRACTION	13	(chain C and resid 3:10)
14	X-RAY DIFFRACTION	14	(chain C and resid 11:29)
15	X-RAY DIFFRACTION	15	(chain C and resid 30:49)
16	X-RAY DIFFRACTION	16	(chain C and resid 50:71)
17	X-RAY DIFFRACTION	17	(chain C and resid 72:103)
18	X-RAY DIFFRACTION	18	(chain C and resid 104:168)
19	X-RAY DIFFRACTION	19	(chain D and resid 0:15)
20	X-RAY DIFFRACTION	20	(chain D and resid 16:48)
21	X-RAY DIFFRACTION	21	(chain D and resid 49:71)
22	X-RAY DIFFRACTION	22	(chain D and resid 72:101)
23	X-RAY DIFFRACTION	23	(chain D and resid 102:163)
24	X-RAY DIFFRACTION	24	(chain D and resid 164:169)
25	X-RAY DIFFRACTION	25	(chain E and resid 2:9)
26	X-RAY DIFFRACTION	26	(chain E and resid 10:30)
27	X-RAY DIFFRACTION	27	(chain E and resid 31:70)
28	X-RAY DIFFRACTION	28	(chain E and resid 71:115)
29	X-RAY DIFFRACTION	29	(chain E and resid 116:163)
30	X-RAY DIFFRACTION	30	(chain E and resid 164:169)
31	X-RAY DIFFRACTION	31	(chain F and resid 0:5)
32	X-RAY DIFFRACTION	32	(chain F and resid 6:20)
33	X-RAY DIFFRACTION	33	(chain F and resid 21:55)
34	X-RAY DIFFRACTION	34	(chain F and resid 56:81)
35	X-RAY DIFFRACTION	35	(chain F and resid 82:130)
36	X-RAY DIFFRACTION	36	(chain F and resid 131:169)
37	X-RAY DIFFRACTION	37	(chain G and resid 1:10)
38	X-RAY DIFFRACTION	38	(chain G and resid 11:30)
39	X-RAY DIFFRACTION	39	(chain G and resid 31:63)
40	X-RAY DIFFRACTION	40	(chain G and resid 64:115)
41	X-RAY DIFFRACTION	41	(chain G and resid 116:163)
42	X-RAY DIFFRACTION	42	(chain G and resid 164:169)
43	X-RAY DIFFRACTION	43	(chain H and resid 4:8)
44	X-RAY DIFFRACTION	44	(chain H and resid 9:25)
45	X-RAY DIFFRACTION	45	(chain H and resid 26:48)
46	X-RAY DIFFRACTION	46	(chain H and resid 49:78)
47	X-RAY DIFFRACTION	47	(chain H and resid 79:118)
48	X-RAY DIFFRACTION	48	(chain H and resid 119:168)

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