PDB-5iol: Crystal structure of Nucleoside Diphosphate Kinase from Schistoso...

ID or keywords:

Entry

Database: PDB / ID: 5iol

Title

Crystal structure of Nucleoside Diphosphate Kinase from Schistosoma mansoni

Components

Nucleoside diphosphate kinase

Keywords

TRANSFERASE / Nucleoside Diphosphate Kinase / enzyme

Function / homology

Function and homology information

nucleoside-diphosphate kinase / CTP biosynthetic process / UTP biosynthetic process / GTP biosynthetic process / nucleoside diphosphate kinase activity
Similarity search - Function

Biological species

Schistosoma mansoni (invertebrata)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.741 Å

Authors

Torini, J.R.S. / Romanello, L. / Bird, L.E. / Nettleship, J.E. / Owens, R.J. / Aller, P. / DeMarco, R. / Brandao-Neto, J. / Pereira, H.M.

Funding support

Brazil, 2items

Citation

Journal: Mol.Biochem.Parasitol. / Year: 2019
Title: Characterization of a Schistosoma mansoni NDPK expressed in sexual and digestive organs.
Authors: Torini, J.R. / de Freitas Fernandes, A. / Balasco Serrao, V.H. / Romanello, L. / Bird, L.E. / Nettleship, J.E. / Owens, R.J. / Brandao-Neto, J. / Zeraik, A.E. / DeMarco, R. / D'Muniz Pereira, H.

History

Deposition	Mar 8, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 8, 2017	Provider: repository / Type: Initial release
Revision 1.1	Apr 17, 2019	Group: Author supporting evidence / Data collection / Category: diffrn_source / pdbx_audit_support Item: _diffrn_source.pdbx_synchrotron_site / _pdbx_audit_support.funding_organization
Revision 1.2	May 29, 2019	Group: Data collection / 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.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Sep 27, 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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PDBx/mmCIF format	5iol.cif.gz	746.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5iol.ent.gz	623.4 KB	Display	PDB format
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Validation report

Summary document	5iol_validation.pdf.gz	487.1 KB	Display	wwPDB validaton report
Full document	5iol_full_validation.pdf.gz	494.4 KB	Display
Data in XML	5iol_validation.xml.gz	83.7 KB	Display
Data in CIF	5iol_validation.cif.gz	121.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/io/5iol ftp://data.pdbj.org/pub/pdb/validation_reports/io/5iol	HTTPS FTP

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Related structure data

Related structure data	5iomC 5kk8C 1ndlS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6joh-4 6k3h-2 6k3h-4 5c7p-1 3bbb-d 1ndl-1 1s5z-d 3wx8-1 5u2i-d 6k3h-1 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

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Nucleoside diphosphate kinase

B: Nucleoside diphosphate kinase

C: Nucleoside diphosphate kinase

D: Nucleoside diphosphate kinase

E: Nucleoside diphosphate kinase

F: Nucleoside diphosphate kinase

G: Nucleoside diphosphate kinase

H: Nucleoside diphosphate kinase

I: Nucleoside diphosphate kinase

J: Nucleoside diphosphate kinase

K: Nucleoside diphosphate kinase

L: Nucleoside diphosphate kinase

203 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Nucleoside diphosphate kinase

B: Nucleoside diphosphate kinase

C: Nucleoside diphosphate kinase

E: Nucleoside diphosphate kinase

F: Nucleoside diphosphate kinase

K: Nucleoside diphosphate kinase

defined by author&software
101 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Nucleoside diphosphate kinase

G: Nucleoside diphosphate kinase

H: Nucleoside diphosphate kinase

I: Nucleoside diphosphate kinase

J: Nucleoside diphosphate kinase

L: Nucleoside diphosphate kinase

defined by author&software
101 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	211.760, 82.270, 122.370
Angle α, β, γ (deg.)	90.00, 104.89, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Nucleoside diphosphate kinase Mass: 16895.359 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Schistosoma mansoni (invertebrata) / Gene: Smp_092750 / Plasmid: pOPINF / Production host: Escherichia coli (E. coli) / Strain (production host): Lemo21 / References: UniProt: G4VJY9, nucleoside-diphosphate kinase
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2045 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

Nucleoside diphosphate kinase

Mass: 16895.359 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Schistosoma mansoni (invertebrata) / Gene: Smp_092750 / Plasmid: pOPINF / Production host:

Escherichia coli (E. coli) / Strain (production host): Lemo21 / References: UniProt: G4VJY9, nucleoside-diphosphate kinase

#2: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 2045 / 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: 2.54 Å³/Da / Density % sol: 51.58 % / Description: Large plate
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 10% PEG 20000, 20%PEG MME 550 100 mM MOPS/HEPES-Na pH 7.5. 20mM of each sodiuml-glutamate, DL-alanine, glycine, DL-lysine HCl, DL-serine

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

Diamond

/ Beamline: I04-1 / Wavelength: 0.92 Å

Detector

Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Apr 15, 2012

Radiation

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

Radiation wavelength

Wavelength: 0.92 Å / Relative weight: 1

Reflection

Resolution: 1.74→59.13 Å / Num. obs: 204192 / % possible obs: 98.4 % / Redundancy: 3.4 % / B_iso Wilson estimate: 21.6 Å² / CC_1/2: 0.997 / R_merge(I) obs: 0.07 / Net I/σ(I): 11.2

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID	% possible all
1.74-1.79	3.3	0.704	1.9	1	98.3
7.78-59.13	3.5	0.031	32.5	1	97.2

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
PHENIX	1.10.1_2155	refinement
xia2		data scaling
PHASER		phasing
PDB_EXTRACT	3.2	data extraction
xia2		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1NDL

1ndl

Resolution: 1.741→59.13 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.29 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1909	10267	5.03 %	Random selection
R_work	0.163	-	-	-
obs	0.1644	204169	98.23 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.741→59.13 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14160	0	0	2045	16205

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	14527
X-RAY DIFFRACTION	f_angle_d	0.716	19607
X-RAY DIFFRACTION	f_dihedral_angle_d	14.748	8827
X-RAY DIFFRACTION	f_chiral_restr	0.049	2082
X-RAY DIFFRACTION	f_plane_restr	0.004	2561

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 (%)
1.7405-1.7603	0.2946	308	0.2825	6426	X-RAY DIFFRACTION	98
1.7603-1.781	0.2952	328	0.2741	6489	X-RAY DIFFRACTION	98
1.781-1.8027	0.3057	326	0.2581	6405	X-RAY DIFFRACTION	97
1.8027-1.8255	0.2764	345	0.2452	6269	X-RAY DIFFRACTION	96
1.8255-1.8496	0.2839	324	0.2396	6411	X-RAY DIFFRACTION	98
1.8496-1.8749	0.2539	335	0.2275	6562	X-RAY DIFFRACTION	100
1.8749-1.9017	0.2626	312	0.2181	6504	X-RAY DIFFRACTION	100
1.9017-1.9301	0.2362	352	0.2057	6524	X-RAY DIFFRACTION	99
1.9301-1.9602	0.217	382	0.1892	6543	X-RAY DIFFRACTION	99
1.9602-1.9924	0.2153	367	0.1875	6450	X-RAY DIFFRACTION	99
1.9924-2.0267	0.22	345	0.1845	6521	X-RAY DIFFRACTION	99
2.0267-2.0636	0.2163	358	0.1799	6468	X-RAY DIFFRACTION	99
2.0636-2.1033	0.2142	340	0.1824	6497	X-RAY DIFFRACTION	99
2.1033-2.1462	0.2102	378	0.1724	6438	X-RAY DIFFRACTION	99
2.1462-2.1929	0.2017	374	0.1685	6425	X-RAY DIFFRACTION	99
2.1929-2.2439	0.2011	338	0.1572	6479	X-RAY DIFFRACTION	99
2.2439-2.3	0.2267	325	0.163	6464	X-RAY DIFFRACTION	98
2.3-2.3622	0.1916	361	0.1602	6399	X-RAY DIFFRACTION	98
2.3622-2.4317	0.2111	329	0.1575	6420	X-RAY DIFFRACTION	98
2.4317-2.5102	0.1806	338	0.1614	6443	X-RAY DIFFRACTION	97
2.5102-2.5999	0.1804	344	0.1588	6225	X-RAY DIFFRACTION	95
2.5999-2.704	0.1942	333	0.1536	6492	X-RAY DIFFRACTION	98
2.704-2.8271	0.1987	347	0.1647	6532	X-RAY DIFFRACTION	99
2.8271-2.9761	0.2076	361	0.1676	6509	X-RAY DIFFRACTION	99
2.9761-3.1626	0.1824	332	0.1564	6544	X-RAY DIFFRACTION	99
3.1626-3.4067	0.1779	328	0.1544	6499	X-RAY DIFFRACTION	98
3.4067-3.7495	0.1612	346	0.1419	6470	X-RAY DIFFRACTION	98
3.7495-4.292	0.1463	345	0.1316	6467	X-RAY DIFFRACTION	97
4.292-5.4068	0.1464	332	0.1283	6370	X-RAY DIFFRACTION	95
5.4068-59.1646	0.1668	334	0.1518	6657	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	3.1928	-2.9953	1.1315	4.7404	-1.6597	2.2399	-0.0766	-0.0188	0.2149	0.2456	-0.0144	-0.144	-0.0988	-0.0722	0.0851	0.1261	-0.0349	-0.0017	0.2092	-0.0523	0.1255	111.1216	-10.2188	51.6295
2	2.5268	-2.648	1.3607	7.5296	-5.1754	3.7653	-0.0696	0.0992	-0.0101	-0.2299	-0.0466	-0.0112	0.0532	-0.035	0.0104	0.1667	0.0005	-0.0009	0.2744	-0.0657	0.1592	113.0834	-12.6074	42.2974
3	2.933	0.2671	0.8335	1.9505	0.3691	3.685	0.0487	-0.1296	0.1216	0.3713	-0.0514	0.0663	0.1032	0.1801	0.0223	0.1873	-0.0036	0.0289	0.1376	-0.0871	0.1756	112.6268	-5.02	56.0798
4	9.1108	0.3294	-4.1051	2.53	-1.659	6.833	-0.2766	-0.0155	-0.268	0.6328	0.1082	0.5989	0.3259	-0.7295	0.1902	0.3839	-0.0777	0.1311	0.3106	-0.094	0.2947	106.7	-12.5152	66.7075
5	1.4257	-0.7267	0.672	5.9555	0.1372	1.1484	0.0396	-0.0909	0.0781	0.0325	0.0314	0.4765	0.0903	-0.1581	-0.1041	0.1368	0.0072	0.0273	0.257	-0.051	0.1177	103.5285	-10.2318	47.0044
6	2.0945	-1.1035	0.2078	6.7475	-2.2545	1.4354	-0.0304	-0.0602	-0.0692	-0.1053	0.0789	0.183	0.1424	-0.2702	0.03	0.1892	-0.0466	0.0232	0.2865	-0.0415	0.1709	105.6079	-18.7379	51.422
7	4.2655	-0.1062	5.9577	3.0248	-0.2875	8.3625	-0.224	-0.9249	0.5904	0.2508	-0.056	0.2479	-0.2385	-0.626	0.2656	0.2164	0.0119	0.0143	0.2869	-0.1085	0.2358	103.9878	0.0645	55.7859
8	0.6622	0.4504	1.8473	0.435	0.2816	6.4019	-0.257	-0.1378	0.2834	-0.0359	-0.1906	0.0435	-0.6028	-0.1814	0.5027	0.2313	0.044	0.0123	0.2509	-0.0718	0.3185	111.8417	3.2275	40.0284
9	2.4132	0.4753	-0.6143	4.615	-0.2512	1.2287	0.0648	0.0942	-0.0559	-0.1255	-0.1552	0.0212	0.0979	-0.0595	0.0862	0.1294	0.0416	0.0029	0.2028	-0.0427	0.0943	105.9505	-17.5989	22.6738
10	2.4077	0.0732	-1.375	1.9215	-0.7793	2.1872	0.1865	0.4641	0.0761	-0.2032	-0.1905	0.0449	-0.1148	-0.033	0.0179	0.1614	0.054	-0.0492	0.2717	-0.0545	0.112	102.0736	-14.4491	13.8509
11	2.154	-1.5888	-0.1575	1.9652	-0.1251	0.2329	0.1067	0.2314	0.0142	-0.104	-0.0604	0.1223	0.0639	0.0384	-0.0573	0.1714	0.0492	-0.0315	0.2416	-0.0421	0.1492	96.6371	-10.5868	18.5516
12	1.6683	0.9359	0.7673	8.1596	5.3557	3.5316	-0.0762	-0.244	0.179	-0.145	-0.5541	1.1585	-0.4057	-0.7415	0.6103	0.2279	0.0609	-0.0229	0.3434	-0.0519	0.2959	96.0838	-18.5785	29.4457
13	2.6329	1.34	0.2392	3.6309	1.4481	2.6762	0.0893	-0.074	-0.0043	0.1666	-0.0853	0.3081	-0.0229	-0.0761	0.0179	0.15	0.0538	0.003	0.2321	-0.0542	0.1827	100.2637	-12.6955	29.7514
14	1.6907	-2.7973	0.5857	4.7337	-1.3721	0.626	0.3098	0.2987	-0.2337	-0.3077	-0.4062	0.3179	0.0758	-0.0636	0.0946	0.2216	0.0417	-0.0728	0.3397	-0.1373	0.2447	101.0298	-27.4731	13.743
15	2.0206	-1.1413	0.9018	3.461	-2.0063	2.8223	0.0018	-0.2711	0.1621	0.0201	-0.0084	-0.0724	-0.0403	0.0819	0.014	0.1146	-0.0128	0.0217	0.2233	-0.0616	0.1313	125.6561	-9.5456	42.6844
16	1.6451	-0.3854	-0.691	1.4566	-0.1475	0.8715	0.1225	-0.2744	0.4495	0.0837	0.0071	-0.1079	-0.1715	0.0421	-0.0855	0.1569	-0.0236	-0.0223	0.2449	-0.1156	0.262	131.1827	1.1677	43.5831
17	3.5949	-2.2627	4.15	5.5518	0.4881	7.5302	0.1482	-0.2515	-0.1263	0.0221	0.0623	-0.3989	0.2019	0.2097	-0.1389	0.1302	-0.0248	0.0128	0.2652	0.0024	0.1957	136.2225	-16.2602	44.8038
18	2.3946	0.5596	1.1073	1.3953	0.2284	2.6909	0.0235	-0.0759	0.1393	-0.0182	-0.077	-0.2213	0.0302	0.2941	0.0469	0.1396	-0.0173	0.0224	0.2424	-0.0241	0.2016	133.516	-7.0656	38.1945
19	0.9534	0.4859	0.1182	7.7544	0.5122	0.9349	-0.1553	-0.7029	0.092	0.6353	0.3441	-0.1346	-0.0357	0.045	-0.1106	0.214	-0.0205	-0.0468	0.4954	-0.0875	0.1898	127.559	-15.629	58.0447
20	2.4982	-0.7165	1.2838	0.6968	-0.6878	2.7476	-0.0471	-0.0987	0.0715	-0.0312	0.0434	-0.0063	-0.0648	-0.0075	0.0075	0.1604	-0.0091	0.0055	0.0906	-0.0039	0.1177	177.48	-5.3572	25.6101
21	4.4418	-1.2658	2.1991	1.4705	1.1994	4.1595	0.3544	0.7271	0.9084	-1.0187	-0.1919	0.0576	-0.5595	0.7479	-0.0364	0.5407	-0.085	-0.0485	0.1531	0.0745	0.3324	181.3088	11.2915	17.2708
22	6.241	2.0862	-4.7357	1.8924	-2.8953	5.0535	-0.22	-0.0078	0.2368	0.0056	-0.0536	-0.0443	0.1082	0.384	0.2397	0.2879	-0.0497	-0.0042	0.2121	0.0226	0.1853	184.7731	6.6222	10.7892
23	2.1482	-0.5123	1.4039	2.2827	-0.6352	2.4634	0.0053	0.1083	0.0082	-0.1545	-0.0523	-0.2218	-0.0189	0.2361	-0.0041	0.1502	-0.032	0.014	0.0879	0.0102	0.1689	185.6352	-7.9936	24.1445
24	2.4376	0.8831	2.0928	3.3787	0.8932	5.8865	-0.0355	0.1278	-0.0114	-0.215	-0.0384	-0.2736	0.1772	0.2998	0.0516	0.1649	-0.0076	0.0418	0.1164	0.0152	0.1465	182.7318	-9.3674	15.1278
25	9.8547	-5.3143	-0.2336	7.932	-0.4252	7.3011	0.1832	-0.5793	0.3806	0.0313	-0.0865	-0.6696	-0.2828	0.7715	0.0117	0.2452	-0.1226	-0.0066	0.2192	0.0162	0.217	187.9092	5.0693	27.1903
26	0.2964	-1.0134	0.3086	6.0264	-4.2139	3.8469	-0.0552	-0.1039	0.1173	0.5942	-0.0378	-0.2262	-0.4583	0.0591	0.0837	0.2333	-0.0683	-0.0395	0.2716	-0.0334	0.1821	180.1024	-4.7192	40.2349
27	2.6277	-1.417	-1.7506	4.3049	2.9814	5.3673	-0.0141	-0.2169	-0.272	0.0144	0.0038	-0.0965	0.1133	-0.0369	0.0361	0.1193	-0.0192	-0.0091	0.208	0.0521	0.1989	127.09	-38.4688	42.3901
28	3.3496	0.986	-1.6334	0.5469	0.2142	7.0759	-0.034	-0.0182	-0.0227	-0.0717	-0.0578	-0.021	-0.1807	-0.063	0.1037	0.1226	0.0138	-0.0124	0.1709	0.0113	0.17	122.0411	-36.5311	34.1293
29	2.4006	-0.2293	0.7333	0.8362	-0.0831	2.8053	0.0217	-0.4338	-0.3498	0.0665	-0.0174	-0.0867	0.0971	0.1341	-0.0216	0.1787	0.0013	-0.0048	0.2366	0.1038	0.2909	133.3192	-44.0614	47.5762
30	2.1791	3.7261	2.8315	9.5023	6.98	5.202	0.0495	-0.1372	-0.2329	0.2826	0.3887	-0.5675	0.0193	0.496	-0.4959	0.2113	0.0155	-0.0032	0.3318	0.0071	0.2537	135.5339	-32.28	35.9476
31	1.5192	-0.7287	-0.5526	3.5423	1.9191	2.7188	-0.0326	-0.1646	-0.0017	-0.0551	0.0073	-0.0889	-0.1261	0.2125	0.0285	0.1544	-0.0227	-0.0291	0.2604	0.0366	0.2251	132.9751	-30.3361	42.3113
32	6.136	0.8565	-6.5039	4.262	0.2739	9.8136	-0.2199	-0.01	-0.7143	0.0005	0.0628	0.0994	0.3567	0.2818	0.1474	0.169	0.0349	-0.0282	0.239	0.0411	0.318	134.0759	-49.4676	38.1836
33	3.5076	-5.0714	3.4455	7.5456	-5.0893	3.4571	0.2113	0.2438	-0.5389	-0.352	0.0496	-0.0285	0.6507	0.0639	-0.4438	0.2249	-0.0276	-0.0155	0.2925	-0.001	0.4051	120.5196	-51.0847	33.0899
34	5.5921	4.9332	-4.4416	6.7319	-3.2545	3.7451	0.0969	-0.068	-0.9065	0.0816	-0.4248	-0.3643	0.7592	0.5741	0.4267	0.255	0.0878	0.0027	0.2305	-0.008	0.2738	120.571	-39.4205	17.8688
35	1.8944	0.282	-0.0488	3.9773	1.1392	1.2084	0.1252	0.1308	0.0702	-0.1736	-0.1375	-0.0536	-0.1514	-0.1638	0.0203	0.1415	0.0592	0.0079	0.1852	-0.0054	0.0975	119.3603	-18.1088	17.5947
36	3.7422	3.9758	-2.972	6.3602	-0.3657	7.5272	-0.1146	0.7125	0.0188	-0.4261	0.0169	0.0828	-0.0627	-0.6392	0.1533	0.2524	0.0943	-0.0022	0.2597	-0.0404	0.1377	121.0827	-26.0179	0.7367
37	1.9254	-0.8364	-1.0117	2.8922	1.9543	2.2048	0.0389	0.0684	-0.1038	-0.0892	-0.0811	-0.0483	-0.1242	-0.1798	0.026	0.1868	0.0576	-0.0113	0.1543	0.0082	0.0964	125.1681	-27.0384	6.6585
38	1.1507	-0.1242	-0.211	8.6744	-2.3107	2.0144	0.0474	-0.0431	0.0451	0.0035	-0.0749	-0.6667	0.0002	0.1318	0.0552	0.1715	0.0265	0.0161	0.2335	-0.0207	0.1952	130.2956	-21.3393	22.2553
39	1.4448	0.2305	-1.279	1.4616	0.7742	3.2979	0.1638	0.0484	0.0965	-0.3154	-0.092	-0.1938	-0.3602	-0.0287	-0.0564	0.1969	0.0665	0.0401	0.1606	-0.0006	0.1404	126.8447	-21.4769	10.9018
40	0.2004	-0.9378	-0.4586	3.6599	2.0401	2.2529	0.1206	0.3009	0.1633	-0.6587	-0.2519	-0.1335	-0.4575	0.1601	0.0555	0.2617	0.0952	0.0699	0.3152	0.0283	0.2561	118.2313	-3.5142	17.2721
41	1.4199	0.379	-1.5369	6.3603	5.4599	7.9536	0.0806	-0.3277	0.0104	0.4669	-0.1	-0.0192	0.3202	-0.2551	-0.0716	0.1951	0.0007	-0.0121	0.2762	0.0524	0.1647	162.3048	-33.4239	44.1018
42	0.4787	0.0068	-0.1799	1.5186	1.7797	2.3328	-0.0269	-0.0283	-0.0617	-0.2224	0.0506	0.0155	-0.1782	0.0058	0.0015	0.1579	0.002	-0.0076	0.1449	0.035	0.1627	166.3697	-32.5498	31.3889
43	1.5867	-1.8678	-0.5519	3.8908	0.1407	0.7506	-0.1	-0.2921	-0.1347	0.091	0.0991	0.046	0.121	0.1446	0.0042	0.1529	-0.0094	-0.0101	0.1919	0.0569	0.124	169.5865	-33.9151	42.2184
44	3.9351	0.0892	1.4674	2.3659	-0.7028	1.0555	0.226	-0.3403	-0.5596	0.1616	-0.2751	-0.0216	0.1467	-0.1225	-0.1972	0.2172	-0.0285	0.011	0.2147	0.086	0.2576	155.7534	-49.889	40.6014
45	0.9457	0.0241	-0.1046	1.2614	0.6924	0.3736	0.0005	-0.1308	-0.2719	0.0237	-0.007	0.0285	0.057	-0.0053	0.0251	0.1945	-0.0009	-0.0099	0.1685	0.0827	0.2128	162.0239	-44.3817	36.5153
46	4.2809	0.1356	0.4469	2.1722	2.3525	7.0804	0.0507	-0.5259	0.1405	0.0472	-0.0315	0.3684	-0.2506	-0.3594	0.237	0.1709	-0.0026	0.0027	0.2009	0.0186	0.1628	156.6297	-26.2307	40.953
47	5.9909	0.4417	2.1545	5.9066	1.4909	5.9695	-0.2745	-0.0046	0.2238	-0.1319	-0.011	0.5643	-0.1886	-0.3837	0.062	0.2037	0.011	-0.0319	0.1974	0.0321	0.218	154.5202	-31.6096	27.0538
48	0.9061	-0.0644	-0.1406	1.2033	0.2227	1.8916	0.0265	-0.2039	-0.1132	0.1133	-0.0196	0.1327	0.1449	-0.1849	-0.1356	0.151	-0.0341	-0.0032	0.2067	0.0592	0.1788	157.5233	-38.9453	39.439
49	0.0432	-0.3214	0.2947	2.782	-2.1653	1.5404	-0.0581	-0.1849	-0.0424	0.2749	0.1032	-0.0555	-0.0688	-0.0264	0.0609	0.1912	-0.0195	0.0051	0.2782	0.0297	0.1337	170.2722	-25.7192	49.1557
50	3.5942	-0.7721	1.8231	2.1612	-0.9137	5.1288	-0.0632	0.005	0.1751	-0.1167	-0.0027	0.0439	-0.0617	-0.0715	0.0702	0.1203	-0.025	0.0022	0.0552	-0.0053	0.1048	163.7564	-6.7965	29.1197
51	1.7609	0.5273	0.3403	0.5141	0.4393	2.4145	0.0223	-0.4039	0.3113	0.0428	-0.1066	0.1527	-0.1606	-0.1701	0.0638	0.1835	0.0218	-0.0152	0.1727	-0.0763	0.2038	160.5266	1.1029	37.5729
52	8.2196	-1.4852	2.3708	5.2604	-5.0421	5.0667	0.0884	0.0424	0.0718	-0.3286	0.1455	0.4961	0.2061	-0.5802	-0.1781	0.1861	0.0133	-0.0326	0.1522	-0.0262	0.1713	152.5549	-7.501	23.6728
53	2.3176	-1.4412	0.9334	4.0489	-1.3579	2.3343	-0.039	-0.2694	0.0395	-0.0277	0.0199	0.2194	-0.0014	-0.2341	0.0065	0.1558	0.0014	0.0154	0.2029	-0.0348	0.1525	156.2609	-7.6344	34.6395
54	0.531	-0.2307	0.3251	0.073	0.2997	3.0084	-0.1697	-0.0433	0.2102	-0.2141	-0.0757	0.2959	-0.4376	0.031	0.2546	0.2451	0.0156	-0.0344	0.12	0.011	0.2217	161.8496	1.3961	14.8234
55	2.4183	0.8494	-1.3061	3.9263	-1.6258	3.3711	0.0287	0.2121	-0.0257	-0.1765	0.0207	0.1098	-0.0433	0.0625	-0.069	0.1352	0.0063	-0.0217	0.1076	-0.0149	0.1141	174.7549	-30.6513	5.1275
56	0.7432	1.6386	-0.4019	5.4218	-0.8876	0.2513	0.095	-0.0297	0.0903	0.0452	-0.0805	0.1611	-0.1359	0.0196	-0.0372	0.189	0.0021	-0.0128	0.1646	-0.0089	0.1252	172.9838	-22.419	11.1183
57	2.6636	3.851	1.4112	7.9579	2.5439	1.8691	-0.1177	0.177	0.0283	-0.3589	0.1015	0.104	-0.0658	0.1176	0.1192	0.1777	0.0097	0.0056	0.1401	-0.0069	0.1008	169.7199	-24.8553	0.7933
58	6.3452	-0.5569	0.9834	3.4442	0.0843	0.4404	0.1728	0.709	-0.3353	-0.2785	-0.11	-0.3406	-0.0517	0.266	-0.0513	0.2793	-0.0158	0.049	0.2199	-0.0844	0.2407	181.7261	-41.7086	-5.013
59	1.5541	0.2789	-0.3074	2.4643	-0.1851	1.5556	-0.1415	0.0374	-0.2888	0.0852	0.157	-0.0966	0.0378	0.0558	0.1847	0.161	-0.0005	-0.0123	0.1278	-0.0414	0.1341	175.9782	-37.5472	1.3731
60	5.6151	-0.8563	1.8459	8.4397	-3.9453	7.6118	0.0372	0.3026	0.2482	0.0235	-0.0328	-0.3599	-0.4697	0.599	0.1306	0.184	-0.0044	0.0355	0.1676	0.0063	0.1718	183.177	-19.5346	4.9391
61	1.7491	-0.3516	1.1964	2.911	-1.8132	1.8492	-0.0255	0.0822	-0.0337	-0.0704	0.0127	-0.2887	0.0034	0.188	-0.0033	0.1318	0.0192	0.017	0.1346	-0.0159	0.1419	183.5298	-32.3163	12.0825
62	7.205	5.0915	0.5258	3.6125	0.4116	3.1474	-0.3539	0.4299	-0.2734	-0.6622	0.1951	-0.344	0.1096	0.2172	0.1527	0.3424	0.019	0.0564	0.1839	-0.0209	0.1854	180.1982	-28.2934	-7.1878
63	0.5458	0.008	0.2535	7.4272	2.6566	1.2362	-0.0716	0.1505	0.0432	-0.5871	0.035	0.0196	-0.2307	0.1251	0.0376	0.2907	-0.0072	0.031	0.2067	0.0416	0.1721	170.3733	-14.0775	-1.8867
64	2.8404	2.044	-0.0445	5.9758	-1.0532	2.3178	-0.0146	0.0757	-0.2042	-0.2151	0.0068	0.0225	0.1092	-0.0803	0.0243	0.1277	0.0225	-0.0182	0.0801	-0.0183	0.11	157.4136	-24.1996	6.9902
65	2.65	3.3376	-2.3155	7.5052	-4.281	2.6229	-0.0088	-0.1265	-0.0777	0.2419	-0.06	-0.2211	-0.0681	0.0199	0.1012	0.1934	0.0083	-0.0237	0.1355	-0.0158	0.118	162.384	-27.6976	15.3092
66	0.9831	0.2283	-1.1581	2.0209	-1.4728	3.7611	-0.0158	0.0403	-0.1559	-0.1943	-0.0671	-0.0527	0.1306	0.1717	0.1059	0.1777	0.0031	-0.0406	0.1117	-0.0195	0.1575	161.0724	-31.8592	5.1679
67	6.9695	-2.0609	-0.915	1.5827	-0.4934	0.9199	0.2393	0.3291	-0.1266	-0.2158	-0.1212	0.2273	0.0003	-0.021	-0.0879	0.2479	0.0127	-0.0708	0.1437	-0.027	0.1512	145.4715	-20.5597	-3.3249
68	1.7441	0.3794	-0.0992	0.4972	-0.6949	1.7788	0.038	0.1133	0.2015	-0.051	-0.0768	-0.0209	-0.0018	0.0407	0.0312	0.1643	0.0058	-0.0387	0.0949	-0.034	0.1167	153.6767	-20.6699	1.0725
69	5.2673	0.9021	-1.6777	6.1382	2.4762	5.7741	0.0283	-0.0037	-0.2914	0.3883	-0.0814	0.0116	0.2396	-0.4774	0.0376	0.1352	-0.0257	-0.0308	0.1301	0.0237	0.1345	151.0527	-32.9467	16.6643
70	5.108	0.8852	0.1596	8.0759	1.8991	8.8416	-0.1641	-0.367	0.1723	0.2332	0.0269	0.561	-0.096	-0.5122	0.1356	0.2385	0.0332	-0.0126	0.1597	0.0062	0.1907	152.4484	-17.34	18.4512
71	2.2431	1.9725	-0.486	6.3089	-0.1237	1.2225	0.0234	0.0369	-0.0437	-0.1686	0.0146	0.1794	-0.0303	-0.2392	0.0115	0.174	0.0203	-0.0335	0.1288	-0.0084	0.1585	151.2822	-18.1652	10.0117
72	8.6627	4.4743	-6.9403	2.3963	-4.1356	8.9947	-0.0926	-0.0293	-0.3773	-0.0895	0.0202	0.0165	0.3996	-0.0741	0.0728	0.2004	0.0143	-0.0706	0.096	-0.0165	0.2411	148.0681	-32.6475	1.4442
73	4.3187	-4.2502	5.1266	5.2356	-5.4953	7.022	0.4629	0.1314	-0.2083	-0.8091	-0.3524	0.2601	0.8857	-0.0156	-0.1767	0.2747	-0.0011	-0.043	0.1483	-0.0494	0.2653	160.9275	-40.0189	1.9314
74	5.3887	-2.4534	-2.176	2.3149	-0.0439	5.9067	-0.1268	0.762	-0.5104	-0.1716	-0.1217	0.0525	-0.0503	-0.9473	0.0932	0.1812	-0.0269	-0.0207	0.2	-0.0194	0.2801	161.1955	-45.3749	20.6809
75	1.7505	0.4727	0.3584	0.7449	0.1785	0.5256	0.0555	-0.1509	-0.216	0.0614	-0.027	-0.0491	0.0752	-0.0811	-0.033	0.1621	-0.0197	-0.0001	0.1944	0.0272	0.1947	106.5639	-43.3578	40.6477
76	2.9231	-1.0282	2.4608	2.3772	-1.0449	5.1267	-0.0684	-0.002	-0.0129	-0.0725	-0.0227	0.2282	-0.2169	-0.7087	0.0255	0.1511	-0.0145	-0.0086	0.2786	-0.0159	0.2284	100.6191	-31.3907	39.5011
77	1.4835	-0.1527	-0.2482	1.7372	-1.2542	3.0933	0.0592	-0.2145	-0.2243	0.1041	0.0123	0.1443	0.0547	-0.3134	-0.0748	0.1592	-0.0633	-0.0265	0.2725	0.0144	0.2342	101.6443	-43.1938	42.3714
78	1.7357	2.9181	2.9168	5.1476	4.7836	4.5207	0.2183	-0.2325	-0.2671	0.7224	-0.0441	-0.311	0.3884	-0.0852	-0.0994	0.2281	-0.0293	0.0348	0.3844	0.0687	0.219	115.8836	-37.8221	56.5388
79	1.3204	-0.0905	-0.484	1.3096	1.5264	3.1306	-0.0203	-0.0649	-0.0952	0.0115	-0.0107	-0.012	0.0654	0.0434	0.0431	0.11	-0.007	-0.015	0.0976	0.046	0.116	179.6068	-33.2584	32.3959
80	5.642	-0.0174	1.3933	3.9867	1.0019	3.0137	-0.0058	-0.2942	0.0444	0.2991	0.1354	-0.8196	0.0017	0.5014	-0.083	0.2148	0.0161	-0.0796	0.3178	0.0182	0.2694	191.5474	-31.2367	47.5634
81	0.9966	0.0187	-0.0386	0.5466	0.3264	0.6316	-0.0205	-0.0235	0.0214	-0.0253	0.0125	-0.0575	-0.0127	0.1071	0.0079	0.1699	0.0119	-0.0122	0.1519	0.0304	0.1815	186.3777	-32.1432	30.7006
82	1.9268	-0.3832	-0.0582	5.9502	1.896	2.0009	0.0281	-0.097	0.0933	-0.1892	0.026	-0.146	-0.1101	0.2578	-0.0259	0.1503	-0.037	-0.0103	0.183	0.021	0.1603	186.8666	-23.6617	32.6231
83	4.9455	1.2902	-6.1963	2.3938	-0.3561	8.719	-0.0487	-0.4555	-0.5179	0.1717	-0.0283	-0.2089	0.2679	0.9671	0.0879	0.191	0.0785	-0.0523	0.2574	0.05	0.2294	190.9516	-41.834	37.9901
84	8.6198	0.496	5.5126	0.7611	0.8467	7.3701	0.2559	-0.357	-0.5396	0.3433	-0.059	0.358	0.7521	-0.29	-0.2015	0.2733	0.0259	0.0199	0.1402	0.0424	0.329	177.6342	-47.9068	34.7136
85	7.4876	2.9776	-4.9924	3.5712	-1.9686	9.1692	-0.1414	-0.5537	-0.964	0.14	-0.0404	-0.2139	0.4238	0.3346	0.2145	0.2379	0.0194	0.0052	0.0816	0.0142	0.3006	176.7752	-44.9009	15.6146

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 17 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 18 through 27 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 28 through 48 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 49 through 70 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 71 through 95 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 96 through 119 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 120 through 130 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 131 through 148 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 1 through 27 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 28 through 48 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 49 through 79 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 80 through 95 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 96 through 119 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 120 through 149 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 1 through 27 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 28 through 76 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 77 through 88 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 89 through 130 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 131 through 148 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 0 through 38 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 39 through 48 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 49 through 69 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 70 through 95 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 96 through 119 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 120 through 130 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 131 through 149 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 1 through 17 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 18 through 35 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 36 through 79 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 80 through 95 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 96 through 119 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 120 through 130 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 131 through 141 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 142 through 149 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 0 through 38 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 39 through 48 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 49 through 76 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 77 through 105 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 106 through 130 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 131 through 149 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 1 through 8 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 9 through 28 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 29 through 38 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 39 through 57 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 58 through 76 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 77 through 88 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 89 through 105 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 106 through 130 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 131 through 148 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 0 through 27 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 28 through 76 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 77 through 88 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 89 through 130 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 131 through 149 )
55	X-RAY DIFFRACTION	55	chain 'I' and (resid 1 through 17 )
56	X-RAY DIFFRACTION	56	chain 'I' and (resid 18 through 28 )
57	X-RAY DIFFRACTION	57	chain 'I' and (resid 29 through 38 )
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 39 through 57 )
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 58 through 76 )
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 77 through 88 )
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 89 through 119 )
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 120 through 130 )
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 131 through 149 )
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 1 through 17 )
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 18 through 28 )
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 29 through 38 )
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 39 through 57 )
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 58 through 76 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 77 through 88 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 89 through 105 )
71	X-RAY DIFFRACTION	71	chain 'J' and (resid 106 through 119 )
72	X-RAY DIFFRACTION	72	chain 'J' and (resid 120 through 130 )
73	X-RAY DIFFRACTION	73	chain 'J' and (resid 131 through 141 )
74	X-RAY DIFFRACTION	74	chain 'J' and (resid 142 through 149 )
75	X-RAY DIFFRACTION	75	chain 'K' and (resid 1 through 79 )
76	X-RAY DIFFRACTION	76	chain 'K' and (resid 80 through 105 )
77	X-RAY DIFFRACTION	77	chain 'K' and (resid 106 through 130 )
78	X-RAY DIFFRACTION	78	chain 'K' and (resid 131 through 148 )
79	X-RAY DIFFRACTION	79	chain 'L' and (resid 0 through 35 )
80	X-RAY DIFFRACTION	80	chain 'L' and (resid 36 through 66 )
81	X-RAY DIFFRACTION	81	chain 'L' and (resid 67 through 95 )
82	X-RAY DIFFRACTION	82	chain 'L' and (resid 96 through 119 )
83	X-RAY DIFFRACTION	83	chain 'L' and (resid 120 through 130 )
84	X-RAY DIFFRACTION	84	chain 'L' and (resid 131 through 141 )
85	X-RAY DIFFRACTION	85	chain 'L' and (resid 142 through 149 )

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