PDB-7kkd: Dihydrodipicolinate synthase (DHDPS) from C.jejuni, N84A mutant w...

ID or keywords:

Entry

Database: PDB / ID: 7kkd

Title

Dihydrodipicolinate synthase (DHDPS) from C.jejuni, N84A mutant with pyruvate bound in the active site and R,R-bislysine bound at the allosteric site

Components

4-hydroxy-tetrahydrodipicolinate synthase

Keywords

LYASE / DIHYDRODIPICOLINATE SYNTHASE

Function / homology

Function and homology information

4-hydroxy-tetrahydrodipicolinate synthase / 4-hydroxy-tetrahydrodipicolinate synthase activity / diaminopimelate biosynthetic process / lysine biosynthetic process via diaminopimelate / cytosol
Similarity search - Function

Biological species

Campylobacter jejuni subsp. jejuni serotype O:2 (Campylobacter)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.6 Å

Authors

Saran, S. / Majdi Yazdi, M. / Sanders, D.A.R.

Funding support

Canada, 1items

Citation

Journal: To Be Published
Title: A TIGHT DIMER INTERFACE N84 RESIDUE, PLAYS A CRITICAL ROLE IN THE TRANSMISSION OF THE ALLOSTERIC INHIBITION SIGNALS IN Cj.DHDPS
Authors: Saran, S. / Majdi Yazd, M. / Palmer, D.R.J. / Sanders, D.A.R.

History

Deposition	Oct 27, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 3, 2021	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2	Nov 29, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7kkd.cif.gz	720.7 KB	Display	PDBx/mmCIF format
PDB format	pdb7kkd.ent.gz	595.7 KB	Display	PDB format
PDBx/mmJSON format	7kkd.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7kkd_validation.pdf.gz	10.9 MB	Display	wwPDB validaton report
Full document	7kkd_full_validation.pdf.gz	10.9 MB	Display
Data in XML	7kkd_validation.xml.gz	85.1 KB	Display
Data in CIF	7kkd_validation.cif.gz	124.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kk/7kkd ftp://data.pdbj.org/pub/pdb/validation_reports/kk/7kkd	HTTPS FTP

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Related structure data

Related structure data	7kk1C 7kkgC 7kktC 4ly8S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6tzu-2 7kkg-2 6u01-1 5f1u-d 6u01-2 3m5v-d 4r53-d 7kkg-1 6tzu-1 7kkd-2 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: 4-hydroxy-tetrahydrodipicolinate synthase

B: 4-hydroxy-tetrahydrodipicolinate synthase

C: 4-hydroxy-tetrahydrodipicolinate synthase

D: 4-hydroxy-tetrahydrodipicolinate synthase

E: 4-hydroxy-tetrahydrodipicolinate synthase

F: 4-hydroxy-tetrahydrodipicolinate synthase

hetero molecules

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

1

A: 4-hydroxy-tetrahydrodipicolinate synthase

B: 4-hydroxy-tetrahydrodipicolinate synthase

E: 4-hydroxy-tetrahydrodipicolinate synthase

F: 4-hydroxy-tetrahydrodipicolinate synthase

hetero molecules

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

2

C: 4-hydroxy-tetrahydrodipicolinate synthase

D: 4-hydroxy-tetrahydrodipicolinate synthase

hetero molecules

C: 4-hydroxy-tetrahydrodipicolinate synthase

D: 4-hydroxy-tetrahydrodipicolinate synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	84.550, 225.540, 199.980
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	4-hydroxy-tetrahydrodipicolinate synthase / HTPA synthase Mass: 34142.234 Da / Num. of mol.: 6 / Mutation: N84A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 / NCTC 11168) (Campylobacter) Strain: ATCC 700819 / NCTC 11168 / Gene: dapA, Cj0806 / Production host: Escherichia coli (E. coli) References: UniProt: Q9PPB4, 4-hydroxy-tetrahydrodipicolinate synthase

#1: Protein

4-hydroxy-tetrahydrodipicolinate synthase / HTPA synthase

Mass: 34142.234 Da / Num. of mol.: 6 / Mutation: N84A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 / NCTC 11168) (Campylobacter)
Strain: ATCC 700819 / NCTC 11168 / Gene: dapA, Cj0806 / Production host:

Escherichia coli (E. coli)
References: UniProt: Q9PPB4, 4-hydroxy-tetrahydrodipicolinate synthase

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Non-polymers , 7 types, 1871 molecules

#2: Chemical	ChemComp-3VN / (2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid / bis-Lysine Mass: 318.412 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₄H₃₀N₄O₄ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂H₃O₂ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂H₆O₂ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₆H₁₄O₄ / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃ / Feature type: SUBJECT OF INVESTIGATION
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1832 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.42 Å³/Da / Density % sol: 49.07 %
Crystal grow	Temperature: 288.15 K / Method: microbatch / pH: 7.4 Details: 0.1 M Magnesium acetate, 12 % PEG8000, 0.1 M Sodium acetate (pH 7.4), 120 mM R,R-BisLysine

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.9795 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Feb 9, 2019
Radiation	Monochromator: Double Crystal Monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.6→49.11 Å / Num. obs: 228412 / % possible obs: 91.88 % / Redundancy: 15 % / CC_1/2: 0.99 / Net I/σ(I): 16.4
Reflection shell	Resolution: 1.6→1.66 Å / R_merge(I) obs: 0.94 / Mean I/σ(I) obs: 6.1 / Num. unique obs: 12292 / % possible all: 49.85

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHENIX	1.17.1_3660	refinement
PDB_EXTRACT	3.25	data extraction
HKL-3000		data reduction
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4LY8

4ly8

Resolution: 1.6→49.11 Å / SU ML: 0.14 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 18.04 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1818	11421	5 %
R_work	0.1527	216970	-
obs	0.1541	228391	91.88 %

Solvent computation

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

Displacement parameters

B_iso max: 80.39 Å² / B_iso mean: 19.5231 Å² / B_iso min: 5.85 Å²

Refinement step

Cycle: final / Resolution: 1.6→49.11 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13801	0	219	1832	15852
B_iso mean	-	-	41.56	30.8	-
Num. residues	-	-	-	-	1796

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.6-1.62	0.2677	133	0.2504	2535	2668	32
1.62-1.64	0.2671	214	0.2377	4059	4273	52
1.64-1.66	0.27	268	0.2257	5083	5351	65
1.66-1.68	0.2265	295	0.2028	5619	5914	72
1.68-1.7	0.2182	319	0.1861	6051	6370	77
1.7-1.73	0.2062	339	0.1826	6439	6778	82
1.73-1.75	0.2122	364	0.1777	6911	7275	88
1.75-1.78	0.2084	382	0.164	7253	7635	93
1.78-1.81	0.2097	395	0.1718	7512	7907	96
1.81-1.83	0.1999	404	0.1708	7671	8075	98
1.83-1.87	0.1961	406	0.1689	7722	8128	99
1.87-1.9	0.1927	412	0.1685	7820	8232	100
1.9-1.94	0.1983	412	0.1614	7825	8237	100
1.94-1.98	0.2154	413	0.1579	7853	8266	100
1.98-2.02	0.1813	413	0.1496	7845	8258	100
2.02-2.07	0.1789	413	0.1478	7857	8270	100
2.07-2.12	0.1862	412	0.1521	7831	8243	100
2.12-2.18	0.1904	413	0.148	7834	8247	100
2.18-2.24	0.1959	413	0.1418	7857	8270	100
2.24-2.31	0.1669	413	0.1454	7847	8260	100
2.31-2.39	0.187	413	0.1505	7847	8260	100
2.39-2.49	0.1962	416	0.1519	7907	8323	100
2.49-2.6	0.1776	415	0.1451	7871	8286	100
2.6-2.74	0.18	415	0.1439	7896	8311	100
2.74-2.91	0.1774	417	0.1533	7909	8326	100
2.91-3.14	0.1877	416	0.1524	7919	8335	100
3.14-3.45	0.168	417	0.1507	7923	8340	100
3.45-3.95	0.1609	421	0.1372	7984	8405	100
3.95-4.98	0.1491	422	0.131	8033	8455	100
4.98-49.11	0.1683	436	0.1596	8257	8693	100

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	1.4095	0.1313	0.14	1.6015	-0.6282	2.517	0.0054	-0.092	0.0029	0.1086	0.087	0.1973	0.0734	-0.2426	-0.0783	0.0675	0.0022	-0.0068	0.1154	0.0257	0.1252	6.1978	47.7243	19.497
2	0.9874	-0.7177	0.3494	4.2891	0.9221	0.6965	-0.0014	-0.0357	-0.0654	-0.0153	-0.0446	0.4823	-0.0202	-0.1688	0.0184	0.0731	-0.0017	-0.0013	0.1566	0.0316	0.1786	2.6144	40.4093	10.6612
3	0.3967	0.2207	0.0246	1.0379	0.2086	0.4156	-0.0281	0.0385	-0.0088	-0.0527	0.038	0.0616	0.067	-0.0392	-0.011	0.1008	-0.0104	-0.0139	0.1212	0.0239	0.1013	16.9441	37.5672	6.1189
4	1.7475	-0.3879	-0.0258	1.9875	-1.6769	4.0359	-0.0079	0.0367	0.1446	-0.0283	-0.0054	-0.0814	-0.049	0.0829	0.0174	0.068	-0.0033	-0.0081	0.072	-0.0062	0.1066	26.7721	54.6915	13.4621
5	1.2581	0.2784	-0.0494	3.6948	-0.382	1.0011	-0.0025	-0.0912	0.0587	0.2785	0.0422	0.0104	-0.0431	0.0063	-0.0364	0.1267	0.0053	-0.0007	0.1262	0.005	0.0904	19.0928	48.336	31.3249
6	0.4902	0.7462	0.9936	3.1492	2.9408	3.3054	-0.0464	0.0825	0.0872	0.1403	0.2433	-0.1651	-0.4813	0.6121	-0.1438	0.1431	-0.0147	-0.0062	0.1997	-0.0038	0.1747	55.8421	54.2094	19.0102
7	2.9603	-1.6048	-0.1388	5.0291	-0.0993	1.7657	-0.0477	0.156	-0.1071	-0.3344	-0.0001	-0.283	0.2229	0.1744	0.0627	0.12	-0.0234	0.0338	0.1247	0.0062	0.0995	57.7762	34.1638	-7.9116
8	1.8834	0.4907	-0.3409	4.6612	-0.6596	1.38	0.0274	-0.0811	-0.2571	0.1313	-0.1076	-0.5065	0.081	0.1479	0.09	0.0968	-0.005	-0.0076	0.1174	0.0307	0.1426	60.7126	34.736	0.6274
9	1.1098	1.0352	-1.1339	1.3504	-2.3879	5.8594	0.0178	-0.0629	-0.0673	-0.0138	-0.091	-0.153	-0.0214	0.3233	0.0996	0.0852	0.0095	0.0141	0.1098	0.0164	0.1641	62.7108	39.4857	8.2449
10	0.7913	-0.1001	-0.331	1.146	-0.6754	2.2142	-0.0157	0.0021	0.0357	0.0432	-0.0401	-0.0878	-0.0261	0.0985	0.0471	0.0683	0.0039	-0.0135	0.0698	0.0098	0.0954	53.8851	37.7096	16.4865
11	0.2318	0.0486	0.0494	0.5413	0.3659	1.7086	-0.0343	0.0187	0.0403	0.0402	0.0326	-0.0447	0.0057	0.0264	0.003	0.091	-0.0025	-0.007	0.102	0.0111	0.1209	44.2585	45.2349	10.5013
12	1.5638	0.4329	-0.6011	5.2869	0.2234	0.913	0.0075	0.119	0.0838	-0.0386	0.0047	0.1013	-0.0258	-0.0784	-0.0058	0.0845	-0.0106	-0.0094	0.1401	0.0289	0.0731	38.1839	44.2309	-5.4501
13	0.702	-0.5073	1.3269	3.1681	-1.3899	2.9466	0.0126	0.1467	-0.0304	-0.3376	-0.0922	-0.1873	0.2438	0.201	0.0707	0.1472	-0.0053	0.021	0.1263	-0.0014	0.119	49.4786	23.8227	-6.2468
14	4.3643	1.2381	-0.9556	4.5735	-1.2572	3.1806	-0.1635	0.3304	-0.0595	-0.5995	0.2369	0.266	0.1891	-0.2164	-0.0359	0.2059	-0.0253	-0.0319	0.189	-0.0262	0.1012	40.501	28.6673	-13.1759
15	1.1194	-0.139	0.2413	1.6293	-0.6218	2.0677	0.0531	0.0198	-0.0899	0.0152	-0.0616	-0.0924	0.0893	0.248	0.0103	0.0888	-0.0003	0.0154	0.1269	-0.0051	0.0981	63.1076	75.1795	26.2087
16	6.7362	-0.6071	3.3399	3.5636	-1.5869	2.1314	0.0114	-0.1492	0.2208	0.2534	-0.2507	-0.3841	-0.2625	0.5417	0.1522	0.1122	-0.0474	-0.003	0.1965	0.024	0.1673	71.5582	79.4151	27.0784
17	0.8557	0.6026	0.1974	3.1195	3.5705	5.3825	0.0037	0.0734	0.0104	-0.1189	0.1273	-0.25	-0.0973	0.3192	-0.1245	0.0824	0.0065	0.0139	0.13	0.0242	0.1241	67.285	87.8134	27.9291
18	1.0689	0.2496	0.0293	0.9284	0.0746	1.0019	-0.0055	0.043	0.0355	-0.0138	0.0293	-0.0157	-0.0341	0.0126	-0.0198	0.1043	-0.0033	-0.0005	0.0975	0.01	0.1062	56.8278	93.7339	34.1395
19	1.0688	-0.741	-0.2302	1.6842	0.7694	0.361	-0.0166	0.0435	0.0388	-0.0313	-0.0071	0.0287	-0.0378	-0.0373	0.0272	0.1119	0.0009	-0.0032	0.1297	0.0085	0.0948	45.6141	86.0011	27.1613
20	2.2627	-0.5073	0.0177	2.0128	-1.3895	3.2467	-0.0348	0.164	-0.0379	-0.0968	0.0097	0.1172	-0.0192	-0.1642	0.0056	0.1069	-0.007	-0.0088	0.1035	-0.031	0.1098	43.0229	74.6398	22.482
21	1.3249	0.4618	0.8685	1.4506	0.91	3.2486	0.0473	0.005	-0.1173	0.0899	-0.0031	0.0074	0.2285	0.0419	-0.0469	0.1152	0.0086	-0.0038	0.086	0.0079	0.1141	55.6132	63.6687	34.1573
22	0.6385	0.5691	-0.0758	2.2332	-0.2156	0.597	0.0052	0.0091	0.0167	-0.0312	-0.0226	-0.1672	0.0057	0.1203	0.0364	0.0821	0.0064	-0.0212	0.1633	-0.0113	0.1264	70.9193	88.129	62.1578
23	5.8048	-0.5459	2.0277	4.4641	-1.9377	6.5706	0.1312	0.5377	0.0218	-0.4131	-0.2176	-0.315	0.3176	0.8052	-0.0246	0.1261	0.0332	0.0201	0.2326	-0.007	0.1888	79.0388	90.0637	56.8239
24	2.7595	1.5141	2.6167	3.2861	3.2269	4.7521	0.0123	0.0739	-0.0616	0.0258	0.131	-0.3311	0.0031	0.3181	-0.1254	0.083	-0.0106	-0.0077	0.1689	0.0192	0.1431	74.7948	81.3686	57.8437
25	0.9058	0.4781	0.555	1.6782	0.7681	1.9526	-0.0023	0.0087	0.0055	-0.0099	0.0067	-0.0912	0.0688	0.1677	-0.01	0.0889	0.0052	0.0024	0.1097	0.0098	0.082	64.0631	76.2107	54.5872
26	0.2001	0.1028	0.0137	1.7399	0.355	0.3525	-0.0077	-0.0206	0.0148	0.0267	-0.012	-0.0051	0.0448	0.0278	0.0217	0.1084	-0.0009	-0.0087	0.1267	0.0026	0.1019	57.4296	79.3217	66.2846
27	4.8954	-0.3823	-0.2971	0.5674	-0.6356	3.389	0.024	-0.4135	0.0603	0.1253	0.0202	0.0316	0.0987	0.1148	-0.0408	0.1378	-0.0227	-0.0168	0.1486	-0.042	0.0961	57.0828	92.5506	77.7189
28	0.1916	-0.3353	-0.3053	0.7714	0.5819	2.9812	-0.0022	0.0048	0.0897	-0.0702	-0.0066	-0.0381	-0.1598	0.159	0.0095	0.0946	-0.0203	-0.0107	0.0935	0.0031	0.1079	60.6228	102.0613	56.3584
29	3.5993	0.0977	0.2887	2.397	0.6661	3.693	-0.0028	-0.1367	0.2976	-0.0884	-0.0273	0.103	-0.289	-0.155	0.0678	0.1167	-0.0118	0.0087	0.0676	-0.0282	0.1548	57.3917	108.36	63.2862
30	2.2758	1.7699	0.9791	4.7905	1.2734	2.3263	0.0551	0.0272	0.0482	0.0368	-0.1121	-0.2904	-0.045	0.1519	0.0152	0.0845	0.0414	0.0124	0.1333	0.0658	0.1467	59.5357	13.5609	28.2275
31	1.929	-0.0996	-0.2603	3.6176	-0.4635	1.4733	0.0329	-0.0119	0.0534	-0.1472	-0.0609	-0.4613	-0.0281	0.1128	0.0421	0.0982	0.0198	0.016	0.1237	0.0418	0.1786	62.9118	13.5091	28.8091
32	0.6814	-1.2747	1.7898	2.5318	-3.8336	6.3803	-0.0043	0.0694	0.0028	-0.0069	-0.1653	-0.2015	0.0812	0.4037	0.2023	0.137	0.0222	0.0294	0.1533	0.0368	0.213	61.8904	9.3378	17.5276
33	0.4237	0.115	-0.0738	0.38	-0.3281	1.1533	-0.0457	-0.0088	-0.0642	-0.0873	-0.0002	-0.0576	0.0981	0.032	0.046	0.1349	0.011	0.0136	0.0978	0.0135	0.1275	46.6412	8.6373	18.7332
34	1.885	0.6852	-0.0683	8.9847	-0.2242	1.3771	0.0085	-0.2129	-0.0908	0.2659	-0.0186	0.1914	0.0792	-0.0459	0.0095	0.0927	0.0195	-0.0102	0.1548	0.0267	0.0907	39.7224	9.8419	37.5356
35	0.2676	0.6374	-0.5441	2.6482	-1.172	2.5703	0.0369	-0.1273	-0.0555	0.1752	-0.1849	-0.2671	-0.079	0.2469	0.1426	0.1156	-0.0047	-0.022	0.1351	0.0252	0.1311	55.642	26.5697	34.5293
36	3.1532	-1.616	0.3101	6.0998	-1.9617	2.8381	-0.0678	-0.2577	0.0556	0.5452	0.0227	-0.0595	-0.2765	-0.0586	0.0351	0.2037	-0.0167	-0.0082	0.1935	-0.0172	0.0945	48.5897	22.9372	43.9785
37	0.8547	-0.1996	-0.0653	1.3976	-0.5008	1.7383	0.0569	0.0371	-0.0418	-0.1865	0.1691	0.2979	0.1001	-0.3167	-0.2159	0.1503	-0.0512	-0.0314	0.1626	0.0747	0.2017	6.0031	7.9803	21.8697
38	3.891	0.6208	-0.6825	4.3531	-2.1478	5.9778	0.1177	-0.0294	0.1122	0.3183	0.3473	0.6623	-0.35	-0.9141	-0.3575	0.1361	-0.0059	0.0116	0.3611	0.1179	0.2474	-1.6791	12.2928	25.3945
39	0.4486	1.3272	-0.0423	4.6333	0.54	0.625	0.0129	-0.174	-0.0337	0.1784	0.0805	0.5542	0.0972	-0.2727	-0.0913	0.114	-0.021	0.0049	0.2104	0.0817	0.2354	3.9384	17.5552	31.9146
40	1.3766	0.2011	0.0747	2.5538	-0.221	1.136	-0.0266	-0.0737	-0.0252	0.0399	0.0706	0.1967	0.0099	-0.0931	-0.0379	0.0947	0.0088	0.0058	0.0983	0.0274	0.0854	14.276	23.5167	31.8889
41	2.535	-0.2597	-0.197	3.1649	1.2944	3.5999	-0.0656	-0.1516	0.0075	0.2161	0.0402	0.1045	0.087	-0.1166	0.0209	0.1176	0.016	-0.0046	0.0978	0.0425	0.0932	20.6854	19.0425	37.0746
42	0.8137	0.3103	0.3299	1.3343	0.2031	0.1386	-0.014	-0.02	-0.0691	-0.0526	0.0487	-0.0172	0.052	-0.0123	-0.0261	0.1313	-0.0102	0.0027	0.1232	0.0281	0.1178	23.722	6.9477	29.2942
43	1.3725	-0.2973	0.3906	2.6526	-3.5359	5.9598	-0.0387	0.0452	-0.116	-0.0848	-0.0724	-0.0593	0.0485	0.1034	0.1004	0.1626	-0.0309	0.0056	0.1	-0.0178	0.1567	26.8065	0.4547	20.8709
44	0.0182	-0.0639	-0.1223	3.0424	-0.5208	1.1609	0.0996	-0.0022	-0.1034	-0.3748	0.1044	0.347	0.3627	-0.1707	-0.1842	0.2542	-0.0405	-0.0808	0.1448	0.0438	0.1595	10.2154	11.0568	8.4767
45	2.3219	0.7308	-1.2171	3.4865	-1.8056	3.3752	-0.0357	0.2405	-0.1487	-0.7205	0.1429	-0.0776	0.49	-0.1244	-0.0825	0.3998	-0.0137	-0.0584	0.1648	-0.021	0.1507	17.5351	1.4619	6.618

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 70 )	A	3 - 70
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 71 through 98 )	A	71 - 98
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 99 through 214 )	A	99 - 214
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 215 through 248 )	A	215 - 248
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 249 through 298 )	A	249 - 298
6	X-RAY DIFFRACTION	6	chain 'B' and (resid -7 through 7 )	B	-7 - 7
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 8 through 37 )	B	8 - 37
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 38 through 70 )	B	38 - 70
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 71 through 98 )	B	71 - 98
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 99 through 148 )	B	99 - 148
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 149 through 214 )	B	149 - 214
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 215 through 248 )	B	215 - 248
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 249 through 279 )	B	249 - 279
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 280 through 298 )	B	280 - 298
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 3 through 55 )	C	3 - 55
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 56 through 70 )	C	56 - 70
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 71 through 98 )	C	71 - 98
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 99 through 171 )	C	99 - 171
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 172 through 214 )	C	172 - 214
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 215 through 248 )	C	215 - 248
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 249 through 298 )	C	249 - 298
22	X-RAY DIFFRACTION	22	chain 'D' and (resid -7 through 55 )	D	-7 - 55
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 56 through 70 )	D	56 - 70
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 71 through 98 )	D	71 - 98
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 99 through 148 )	D	99 - 148
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 149 through 214 )	D	149 - 214
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 215 through 239 )	D	215 - 239
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 240 through 279 )	D	240 - 279
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 280 through 298 )	D	280 - 298
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 3 through 23 )	E	3 - 23
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 24 through 70 )	E	24 - 70
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 71 through 98 )	E	71 - 98
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 99 through 226 )	E	99 - 226
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 227 through 248 )	E	227 - 248
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 249 through 279 )	E	249 - 279
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 280 through 298 )	E	280 - 298
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 3 through 55 )	F	3 - 55
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 56 through 70 )	F	56 - 70
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 71 through 98 )	F	71 - 98
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 99 through 148 )	F	99 - 148
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 149 through 171 )	F	149 - 171
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 172 through 226 )	F	172 - 226
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 227 through 248 )	F	227 - 248
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 249 through 279 )	F	249 - 279
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 280 through 298 )	F	280 - 298

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