PDB-4hx6: Streptomyces globisporus C-1027 NADH:FAD oxidoreductase SgcE6

ID or keywords:

Entry

Database: PDB / ID: 4hx6

Title

Streptomyces globisporus C-1027 NADH:FAD oxidoreductase SgcE6

Components

Oxidoreductase

Keywords

OXIDOREDUCTASE /

structural genomics / PSI-Biology /

protein structure initiative / midwest center for structural genomics / MCSG / Enzyme Discovery for Natural Product Biosynthesis / NatPro

Function / homology

Function and homology information

FAD reductase (NADH) / oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor / antibiotic biosynthetic process / FMN binding
Similarity search - Function

Biological species

Streptomyces globisporus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 1.89 Å

Authors

Tan, K. / Bigelow, L. / Clancy, S. / Babnigg, G. / Bingman, C.A. / Yennamalli, R. / Lohman, J.R. / Ma, M. / Shen, B. / Phillips Jr., G.N. ...

Citation

Journal: Biochemistry / Year: 2016
Title: Crystal Structures of SgcE6 and SgcC, the Two-Component Monooxygenase That Catalyzes Hydroxylation of a Carrier Protein-Tethered Substrate during the Biosynthesis of the Enediyne Antitumor ...
Authors: Chang, C.Y. / Lohman, J.R. / Cao, H. / Tan, K. / Rudolf, J.D. / Ma, M. / Xu, W. / Bingman, C.A. / Yennamalli, R.M. / Bigelow, L. / Babnigg, G. / Yan, X. / Joachimiak, A. / Phillips, G.N. / Shen, B.

History

Deposition	Nov 9, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 28, 2012	Provider: repository / Type: Initial release
Revision 1.1	Jan 30, 2013	Group: Structure summary
Revision 1.2	Nov 16, 2016	Group: Database references
Revision 1.3	Dec 7, 2016	Group: Structure summary

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4hx6.cif.gz	547.1 KB	Display	PDBx/mmCIF format
PDB format	pdb4hx6.ent.gz	469.9 KB	Display	PDB format
PDBx/mmJSON format	4hx6.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/hx/4hx6 ftp://data.pdbj.org/pub/pdb/validation_reports/hx/4hx6	HTTPS FTP

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Related structure data

Related structure data	4oo2C 4r82C C: citing same article (ref.)
Similar structure data	2de4-2 1k9z-d 2sni-d 3zoe-d 4a94-1 3tec-d 2imz-d 1qwr-1 1y3c-d 2au1-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 - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: MCSG-APC109096

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Oxidoreductase

B: Oxidoreductase

C: Oxidoreductase

D: Oxidoreductase

E: Oxidoreductase

F: Oxidoreductase

G: Oxidoreductase

H: Oxidoreductase

hetero molecules

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

1

A: Oxidoreductase

B: Oxidoreductase

hetero molecules

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

2

C: Oxidoreductase

D: Oxidoreductase

hetero molecules

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

3

E: Oxidoreductase

F: Oxidoreductase

hetero molecules

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

4

G: Oxidoreductase

H: Oxidoreductase

hetero molecules

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

Unit cell

Length a, b, c (Å)	56.374, 213.307, 56.716
Angle α, β, γ (deg.)	90.00, 88.83, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Details

The chains A and B, C and D, E and F, and G and H form dimers respectively.

#1: Protein	Oxidoreductase / Mass: 19949.947 Da / Num. of mol.: 8 / Mutation: R100H Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces globisporus (bacteria) / Gene: Streptomyces globisporus / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE)magic / References: UniProt: Q8GME2
#2: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 774 / 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: 2.14 Å³/Da / Density % sol: 42.42 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 0.2M Ammonium sulfate, 0.1M HEPES:NaOH, 25% (w/v) PEG3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97912 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 16, 2012 / Details: mirror
Radiation	Monochromator: Si 111 crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97912 Å / Relative weight: 1
Reflection	Resolution: 1.89→30.2 Å / Num. all: 104829 / Num. obs: 104829 / % possible obs: 98.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.3 % / R_merge(I) obs: 0.095 / Net I/σ(I): 19.5
Reflection shell	Resolution: 1.9→1.93 Å / Redundancy: 2.8 % / R_merge(I) obs: 0.452 / Mean I/σ(I) obs: 2.4 / Num. unique all: 4283 / % possible all: 80.9

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
SHELXD		phasing
MLPHARE		phasing
DM		model building
ARP		model building
WARP		model building
HKL-3000		phasing
PHENIX	(phenix.refine: 1.7.1_743)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
DM		phasing

Refinement

Method to determine structure:

SAD / Resolution: 1.89→30.121 Å / SU ML: 0.45 / σ(F): 1.36 / Phase error: 21.77 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2119	5226	4.99 %	random
R_work	0.1667	-	-	-
all	0.1689	104751	-	-
obs	0.1689	104751	98.49 %	-

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 38.295 Å² / k_sol: 0.344 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.4456 Å²	0 Å²	1.4384 Å²
2-	-	6.3847 Å²	0 Å²
3-	-	-	-2.9391 Å²

Refinement step

Cycle: LAST / Resolution: 1.89→30.121 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10389	0	50	774	11213

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	10839
X-RAY DIFFRACTION	f_angle_d	1.083	14803
X-RAY DIFFRACTION	f_dihedral_angle_d	11.98	3908
X-RAY DIFFRACTION	f_chiral_restr	0.075	1678
X-RAY DIFFRACTION	f_plane_restr	0.005	1952

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 (%)
1.8904-1.9119	0.2764	144	0.2301	2489	X-RAY DIFFRACTION	75
1.9119-1.9343	0.2755	171	0.2112	3395	X-RAY DIFFRACTION	100
1.9343-1.9579	0.2765	182	0.2057	3369	X-RAY DIFFRACTION	100
1.9579-1.9827	0.248	165	0.1922	3318	X-RAY DIFFRACTION	100
1.9827-2.0088	0.2645	184	0.1886	3355	X-RAY DIFFRACTION	100
2.0088-2.0363	0.2378	164	0.1904	3353	X-RAY DIFFRACTION	100
2.0363-2.0654	0.2563	154	0.1783	3367	X-RAY DIFFRACTION	100
2.0654-2.0962	0.2082	166	0.1778	3442	X-RAY DIFFRACTION	100
2.0962-2.129	0.2286	174	0.1695	3298	X-RAY DIFFRACTION	100
2.129-2.1639	0.2032	167	0.1671	3390	X-RAY DIFFRACTION	100
2.1639-2.2012	0.2197	206	0.1639	3295	X-RAY DIFFRACTION	100
2.2012-2.2412	0.2291	190	0.1732	3346	X-RAY DIFFRACTION	100
2.2412-2.2843	0.2337	172	0.1736	3328	X-RAY DIFFRACTION	99
2.2843-2.3309	0.2531	170	0.1687	3368	X-RAY DIFFRACTION	100
2.3309-2.3815	0.2236	162	0.1699	3332	X-RAY DIFFRACTION	99
2.3815-2.4369	0.2637	183	0.1766	3370	X-RAY DIFFRACTION	100
2.4369-2.4978	0.2374	174	0.1757	3337	X-RAY DIFFRACTION	99
2.4978-2.5653	0.2305	193	0.1787	3378	X-RAY DIFFRACTION	99
2.5653-2.6408	0.238	156	0.1793	3320	X-RAY DIFFRACTION	100
2.6408-2.726	0.237	190	0.1818	3362	X-RAY DIFFRACTION	99
2.726-2.8233	0.2319	162	0.1823	3383	X-RAY DIFFRACTION	100
2.8233-2.9363	0.2055	189	0.1716	3304	X-RAY DIFFRACTION	99
2.9363-3.0698	0.228	155	0.1654	3358	X-RAY DIFFRACTION	99
3.0698-3.2314	0.1923	203	0.1669	3328	X-RAY DIFFRACTION	99
3.2314-3.4336	0.1757	180	0.1561	3342	X-RAY DIFFRACTION	99
3.4336-3.6983	0.1857	206	0.1483	3313	X-RAY DIFFRACTION	99
3.6983-4.0697	0.1925	184	0.1447	3357	X-RAY DIFFRACTION	99
4.0697-4.6567	0.1542	152	0.1319	3361	X-RAY DIFFRACTION	99
4.6567-5.8599	0.1976	156	0.1489	3350	X-RAY DIFFRACTION	99
5.8599-30.1246	0.1936	172	0.1859	3217	X-RAY DIFFRACTION	94

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	1.5299	-0.1805	0.0924	1.1634	-0.3332	1.2971	-0.0331	-0.5316	0.3456	0.4245	-0.0058	-0.1411	-0.2002	0.0601	-0.0155	0.2286	0.0158	-0.0257	0.2128	-0.0576	0.1685	14.7203	0.5314	39.9244
2	2.1004	0.591	-0.4264	2.9727	-0.6877	1.2046	-0.0109	-0.0249	-0.1594	0.049	0.0251	0.0533	0.0612	-0.1197	-0.0141	0.1209	0.0125	-0.0047	0.1059	-0.0026	0.0723	-0.9838	-12.3713	24.076
3	3.8938	-0.9622	0.0323	0.9003	0.5722	2.4334	0.091	-0.0657	0.1234	0.0278	-0.0344	-0.0185	-0.1528	-0.1572	-0.0802	0.1736	-0.0135	0.0255	0.0346	0.0373	0.1062	1.8139	-3.2784	24.1327
4	4.4909	0.4927	-4.5981	4.27	-0.2131	6.9199	-0.0081	0.3068	0.2352	-0.0279	0.2506	0.1341	-0.5243	-0.6963	0.1117	0.2011	0.0782	-0.0637	0.3738	0.1735	0.2747	-6.6733	2.9345	11.5579
5	3.4167	-1.4019	0.4325	4.3176	-0.6011	1.4301	0.102	0.3088	0.9853	-0.1262	0.2767	0.1033	-0.6789	-0.3545	-0.2144	0.2431	0.0083	-0.0076	0.2049	0.0741	0.2389	-0.5312	6.5374	15.6961
6	2.1168	-0.0412	1.3817	2.4205	0.796	2.0717	-0.0462	0.485	0.2933	-0.1072	-0.109	-0.1196	-0.3095	0.2672	0.1996	0.1997	-0.0126	-0.0244	0.1567	0.0504	0.1726	17.7411	10.1233	26.1464
7	3.0473	0.0805	0.7031	3.7141	-0.4452	3.6169	0.043	0.146	0.1134	-0.0653	0.0535	0.105	-0.0569	0.1324	-0.0034	0.1284	0.0049	0.0073	0.0906	0.0015	0.1125	16.4897	-0.909	24.8388
8	2.1475	-0.7425	1.0145	2.245	0.8694	3.6512	-0.3167	0.6047	0.3746	-0.4006	0.1543	-0.264	-0.2096	0.7677	0.0863	0.2263	-0.0932	-0.0028	0.2912	0.0519	0.2481	24.4934	7.128	22.4035
9	4.8828	-0.081	-1.5454	5.8543	-0.8401	5.5667	-0.109	0.1478	0.9099	0.0377	-0.1275	0.3518	-0.9072	-0.626	0.1372	0.3366	0.0803	-0.0857	0.2138	-0.0772	0.3455	11.2499	17.0929	32.9497
10	4.2667	0.0733	-0.638	2.3328	-1.3644	2.1736	-0.2805	0.8304	1.1131	-0.496	0.104	-0.2099	-1.2627	0.3283	-0.0087	0.5163	-0.0357	0.0042	0.2306	0.1954	0.364	21.8983	20.9018	26.1651
11	6.8538	-2.2133	-1.3318	2.7735	3.4975	6.0299	-0.4414	-0.1286	0.2467	0.5368	0.2247	-1.0471	-0.2072	0.6138	0.0286	0.2426	-0.0449	-0.0516	0.2565	-0.0242	0.2922	29.265	9.9618	34.873
12	1.9827	0.3611	1.0165	1.9833	2.5816	5.8178	-0.0872	0.0908	0.062	-0.003	0.0925	-0.0839	-0.1741	0.3841	-0.0605	0.1121	-0.0041	0.0155	0.0774	0.0467	0.1633	20.957	2.6213	26.7578
13	2.024	0.2337	1.019	2.2751	2.0281	6.5975	-0.0733	-0.154	0.1564	0.1348	0.0043	-0.0169	-0.0556	-0.0425	0.1034	0.1377	-0.033	-0.011	0.0842	0.0244	0.145	17.3491	3.1107	33.4329
14	8.4998	1.9618	-3.3606	6.0234	-3.5022	3.2539	-0.0268	-0.7241	0.5677	0.6115	0.0696	0.5245	-0.2513	-0.1715	-0.1784	0.2372	0.0391	0.0167	0.2044	-0.0424	0.2162	0.3128	10.1001	34.3997
15	6.507	-5.2256	1.1217	6.9028	1.128	2.9254	0.0077	-0.429	-0.4539	0.365	0.2608	0.0621	0.7355	0.125	-0.0936	0.3678	0.006	0.1754	0.3916	0.0325	0.2043	47.3786	-41.5545	-19.8295
16	6.1893	1.2994	-2.9721	2.1533	-1.2702	5.3371	0.1157	0.6373	-0.0519	-0.5321	0.0403	0.3038	0.077	-0.5436	-0.1415	0.1974	0.0208	-0.0136	0.2567	-0.0274	0.1439	30.6059	-23.028	-17.6145
17	3.7528	0.4231	-2.0059	1.404	-0.3955	2.8622	0.2624	0.2636	0.246	-0.0803	-0.008	0.1399	-0.2557	-0.4355	-0.1418	0.0589	-0.0027	0.0085	0.0924	0.0263	0.0986	16.3387	-26.6206	1.9104
18	2.8299	0.2817	0.5162	1.8136	-0.5769	1.8358	-0.0311	0.2496	0.1068	0.012	0.0085	0.0898	-0.0842	0.0778	0.0048	0.0672	0.0055	0.0133	0.106	0.0036	0.0755	19.225	-18.9696	3.9675
19	3.262	-0.3237	1.4224	1.7072	-0.1782	3.3408	0.1759	0.3862	-0.6677	-0.3003	-0.1253	0.26	0.5428	-0.2223	-0.2676	0.1099	-0.0373	-0.0475	0.1673	-0.0541	0.1476	18.1161	-37.0195	0.4501
20	3.5239	0.1176	-0.6879	5.0096	0.2883	4.4406	0.1524	0.194	-0.245	-0.0549	-0.0613	0.2723	0.4435	-0.6559	-0.0383	0.1387	-0.0209	0.0007	0.2009	0.0219	0.1896	9.5577	-31.3336	9.046
21	0.8923	-0.0224	-0.4235	1.3402	-0.7192	1.3659	-0.0117	0.0464	-0.031	0.0129	0.0094	-0.0041	0.0503	-0.0005	0.0076	0.032	-0.0135	-0.0159	0.0853	0.001	0.0465	22.7393	-25.4946	5.3066
22	2.3329	-1.1229	1.1402	2.546	-0.4007	3.9019	0.1051	-0.2542	-0.306	0.4179	-0.2101	-0.6035	0.3884	0.7831	-0.1969	0.2654	0.0862	-0.171	0.2424	0.1431	0.1773	39.1526	-40.9464	4.858
23	6.5348	5.1018	3.9799	4.7456	3.9002	3.2446	0.3871	-0.0569	-0.5994	0.0039	-0.4458	0.3951	0.716	-0.5797	0.1027	0.3795	-0.0941	-0.011	0.3876	0.039	0.4323	16.438	-48.4357	16.7755
24	3.6015	0.8965	-2.9327	0.333	-1.2417	4.5905	0.2296	-0.4773	0.0525	0.2676	-0.2008	-0.0769	-0.2983	0.3809	-0.0189	0.1206	-0.0084	-0.0299	0.1396	0.0019	0.1256	36.1979	-21.5823	8.8856
25	3.3	-0.4799	0.5867	1.5315	0.0838	3.2046	-0.0053	-0.2177	0.224	0.107	-0.0451	-0.0828	-0.2862	0.0886	0.0419	0.096	-0.0299	-0.0129	0.0958	-0.004	0.0964	36.6677	-13.0492	-2.9579
26	5.3131	2.0334	-1.2868	3.5445	-0.3739	2.0107	0.1783	-0.8291	-0.1943	0.4948	-0.0536	-0.4407	0.0688	0.481	-0.0985	0.132	0.0432	-0.0891	0.2966	0.0208	0.1752	52.0936	-22.7327	0.2572
27	1.7222	-0.6834	-1.8666	1.8517	0.997	2.6737	0.1257	0.0621	0.1903	-0.1675	-0.0607	-0.1209	-0.2368	0.0317	-0.0636	0.0656	-0.0126	-0.0144	0.1067	0.0284	0.0804	38.4363	-14.7194	-8.0387
28	2.2821	-0.0716	-2.9469	2.8107	-2.2403	5.7421	-0.2156	-0.0109	-0.549	-0.1848	-0.0458	-0.0573	0.7621	0.1864	0.1332	0.1706	-0.0039	0.0036	0.1555	-0.0179	0.1719	38.913	-34.606	-2.8573
29	3.8432	2.9304	2.32	3.5083	2.5584	3.7186	0.1808	-0.5083	0.3867	0.4088	-0.3532	0.4776	-0.0376	-0.2915	0.1352	0.2099	-0.0167	-0.0078	0.3055	-0.0341	0.1305	11.2977	-44.6652	48.4649
30	8.2835	3.1689	-5.38	2.5146	-2.7039	4.0015	-0.3523	-0.4828	0.3601	0.2251	-0.0003	0.2856	-0.1277	-0.1586	0.3493	0.2034	0.0038	0.0079	0.2597	0.0091	0.1705	2.3371	-48.2138	43.4205
31	0.1944	0.0621	0.4513	1.8223	0.2424	1.5831	0.0374	-0.0124	-0.0613	-0.0038	0.0651	0.0461	0.0662	-0.0394	-0.0793	0.0688	-0.014	-0.0054	0.121	0.023	0.1127	-5.7338	-48.796	23.9594
32	1.9396	0.8703	-0.4467	1.9459	-0.0921	1.3031	0.0002	-0.1361	0.0009	0.0666	0.0354	0.2433	0.0151	-0.1553	0.001	0.0474	0.0043	-0.0086	0.1173	0.0089	0.0899	-10.1865	-47.6045	26.3206
33	5.7619	0.4215	1.0129	7.6889	-1.6278	4.8315	0.0362	-0.2912	0.3475	0.0154	0.1449	0.4321	-0.5234	-0.8102	-0.0557	0.0993	0.0412	-0.0457	0.1803	0.0372	0.1829	-17.0993	-41.7846	19.0382
34	1.5191	0.0096	0.6305	2.8238	-1.0104	2.1499	0.0412	-0.1104	-0.1509	-0.1999	0.0748	0.0782	0.1902	-0.004	-0.1082	0.0394	-0.0139	0.0026	0.0845	-0.0121	0.0779	-6.096	-52.4673	20.3816
35	4.1485	-0.6578	2.7926	4.1252	-2.0736	2.5414	-0.1601	-0.384	0.0947	0.3902	0.0644	-0.1611	-0.3068	-0.1748	0.1214	0.0963	-0.0047	0.0115	0.0978	-0.0097	0.1262	0.9949	-35.8601	26.8352
36	6.2181	-4.7828	-1.7682	7.6625	1.4477	4.2517	-0.1077	-0.014	1.1865	0.1459	-0.0939	-1.2346	-0.1547	1.2816	0.1654	0.269	-0.0424	-0.0126	0.4297	0.0971	0.2591	15.6095	-32.5516	27.5106
37	2.6735	-1.2318	1.9092	1.1591	-1.8587	3.925	-0.0275	0.2662	0.2818	-0.1059	0.0051	-0.1183	-0.1157	-0.1937	-0.0579	0.1218	-0.0312	0.0281	0.1952	0.0547	0.1605	2.3314	-43.2906	14.4285
38	4.6506	-0.6823	-0.5242	2.0069	-1.081	3.4125	0.0075	0.1882	-0.0553	-0.0097	-0.0068	-0.1353	0.184	0.0403	-0.022	0.0787	-0.0104	-0.0318	0.0552	-0.0349	0.1047	11.2187	-56.8603	32.3772
39	3.3524	0.2328	-0.2128	1.8577	0.3208	1.8313	0.0079	0.309	-0.3225	-0.0737	-0.0422	-0.259	0.1101	0.2022	0.0063	0.0626	0.0265	-0.0018	0.1644	0.0212	0.1146	15.7609	-56.1826	29.1136
40	3.2574	-0.0659	-0.2317	2.2975	0.6112	0.7472	0.0066	0.1015	-0.282	-0.0669	0.0244	-0.3877	0.1549	0.2863	-0.0263	0.1171	-0.0036	-0.0125	0.1859	0.0223	0.1517	22.5504	-54.7251	34.5578
41	1.9576	0.6149	0.5816	3.1158	0.6145	3.2498	0.0484	0.0094	-0.0018	0.032	-0.0816	-0.0631	-0.1228	0.023	0.0352	-0.0292	0.0544	0.031	0.1514	0.0094	0.0545	9.3755	-49.6344	31.7358
42	2.7036	-1.4515	-1.0249	2.211	0.0514	2.8811	-0.1605	-0.1084	-0.6285	0.2605	0.0341	0.4758	0.2776	-0.5499	0.0343	0.2293	-0.0976	0.0346	0.1807	0.0316	0.2376	-25.2376	-78.5964	10.4339
43	2.3308	0.2218	-1.2293	4.9754	0.3107	3.9384	-0.0481	-0.1785	-0.3104	0.3137	-0.0121	-0.2948	0.259	0.4916	0.0526	0.1694	0.0063	0.0085	0.1723	0.0092	0.1845	-5.6673	-77.598	4.228
44	3.3844	1.0073	-1.0496	4.1127	0.1245	3.4373	-0.0095	-0.343	-0.5337	0.4093	-0.3485	0.0322	0.8525	0.3423	-0.0296	0.3936	-0.0003	0.1014	-0.0077	-0.0749	0.2418	-6.3584	-89.1774	-2.1574
45	1.9592	-0.3755	-0.1519	1.2285	0.276	2.5778	-0.0033	0.2679	-0.2146	-0.2182	-0.1148	0.0568	0.1607	-0.0714	0.0378	0.1766	-0.0306	0.0159	0.0926	-0.0535	0.14	-12.7998	-77.0122	-2.0573
46	8.6235	1.8469	1.78	1.3425	0.1212	0.439	-0.0562	1.0763	-0.3512	-0.5562	0.6375	-0.1435	-0.2062	-0.2576	0.0179	0.4566	-0.0109	0.1509	0.3663	0.0061	0.1364	-5.7764	-71.9172	-15.8559
47	4.241	4.4721	-3.3466	6.0262	-4.9465	4.1765	0.3871	0.7814	0.586	-0.4067	0.13	0.4871	-0.2298	-0.4574	-0.3644	0.292	0.0461	0.064	0.325	0.0623	0.2459	-12.2606	-67.8788	-11.3882
48	7.2149	-4.4009	-2.0756	3.3142	1.6362	4.3505	-0.0705	-0.022	0.6077	-0.1352	0.3101	-0.3836	-0.4321	0.105	-0.1942	0.1499	-0.0525	-0.0359	0.1459	-0.0042	0.1748	-26.6245	-61.305	2.7878
49	3.4887	0.1054	0.4817	2.5723	0.6652	2.2412	-0.1064	0.2062	0.1663	-0.2637	-0.0489	0.1074	-0.0567	-0.1725	0.1199	0.1433	-0.0352	-0.0036	0.1254	-0.0074	0.0905	-23.7917	-63.7648	5.4215
50	4.6721	1.2172	1.3951	3.6877	1.1657	2.7868	-0.1438	0.2365	0.8017	-0.1269	-0.2353	0.62	-0.4311	-0.4778	0.2387	0.1835	0.0077	-0.0288	0.2806	-0.0261	0.2848	-33.4308	-59.9038	5.8294
51	3.0966	0.4656	-0.1236	1.4684	0.8687	2.5019	0.0289	0.1995	-0.1831	-0.0621	-0.117	0.1191	0.0237	-0.265	0.038	0.1567	-0.0248	-0.0098	0.1148	-0.0193	0.1271	-24.4009	-70.1034	3.498

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq -1:36)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 37:127)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 128:175)
4	X-RAY DIFFRACTION	4	chain 'B' and (resseq 8:16)
5	X-RAY DIFFRACTION	5	chain 'B' and (resseq 17:26)
6	X-RAY DIFFRACTION	6	chain 'B' and (resseq 27:46)
7	X-RAY DIFFRACTION	7	chain 'B' and (resseq 47:67)
8	X-RAY DIFFRACTION	8	chain 'B' and (resseq 68:83)
9	X-RAY DIFFRACTION	9	chain 'B' and (resseq 84:94)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 95:111)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 112:120)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 121:142)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 143:162)
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 163:176)
15	X-RAY DIFFRACTION	15	chain 'C' and (resseq 0:9)
16	X-RAY DIFFRACTION	16	chain 'C' and (resseq 10:26)
17	X-RAY DIFFRACTION	17	chain 'C' and (resseq 27:46)
18	X-RAY DIFFRACTION	18	chain 'C' and (resseq 47:83)
19	X-RAY DIFFRACTION	19	chain 'C' and (resseq 84:96)
20	X-RAY DIFFRACTION	20	chain 'C' and (resseq 97:120)
21	X-RAY DIFFRACTION	21	chain 'C' and (resseq 121:170)
22	X-RAY DIFFRACTION	22	chain 'C' and (resseq 171:178)
23	X-RAY DIFFRACTION	23	chain 'D' and (resseq -1:8)
24	X-RAY DIFFRACTION	24	chain 'D' and (resseq 9:46)
25	X-RAY DIFFRACTION	25	chain 'D' and (resseq 47:83)
26	X-RAY DIFFRACTION	26	chain 'D' and (resseq 84:111)
27	X-RAY DIFFRACTION	27	chain 'D' and (resseq 112:155)
28	X-RAY DIFFRACTION	28	chain 'D' and (resseq 156:175)
29	X-RAY DIFFRACTION	29	chain 'E' and (resseq 3:16)
30	X-RAY DIFFRACTION	30	chain 'E' and (resseq 17:26)
31	X-RAY DIFFRACTION	31	chain 'E' and (resseq 27:57)
32	X-RAY DIFFRACTION	32	chain 'E' and (resseq 58:96)
33	X-RAY DIFFRACTION	33	chain 'E' and (resseq 97:120)
34	X-RAY DIFFRACTION	34	chain 'E' and (resseq 121:155)
35	X-RAY DIFFRACTION	35	chain 'E' and (resseq 156:170)
36	X-RAY DIFFRACTION	36	chain 'E' and (resseq 171:180)
37	X-RAY DIFFRACTION	37	chain 'F' and (resseq 0:36)
38	X-RAY DIFFRACTION	38	chain 'F' and (resseq 37:57)
39	X-RAY DIFFRACTION	39	chain 'F' and (resseq 58:96)
40	X-RAY DIFFRACTION	40	chain 'F' and (resseq 97:134)
41	X-RAY DIFFRACTION	41	chain 'F' and (resseq 135:175)
42	X-RAY DIFFRACTION	42	chain 'G' and (resseq 7:36)
43	X-RAY DIFFRACTION	43	chain 'G' and (resseq 37:83)
44	X-RAY DIFFRACTION	44	chain 'G' and (resseq 84:127)
45	X-RAY DIFFRACTION	45	chain 'G' and (resseq 128:175)
46	X-RAY DIFFRACTION	46	chain 'H' and (resseq 7:16)
47	X-RAY DIFFRACTION	47	chain 'H' and (resseq 17:26)
48	X-RAY DIFFRACTION	48	chain 'H' and (resseq 27:46)
49	X-RAY DIFFRACTION	49	chain 'H' and (resseq 47:94)
50	X-RAY DIFFRACTION	50	chain 'H' and (resseq 95:134)
51	X-RAY DIFFRACTION	51	chain 'H' and (resseq 135:174)

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