PDB-4i42: E.coli. 1,4-dihydroxy-2-naphthoyl coenzyme A synthase (ecMenB) in...

ID or keywords:

Entry

Database: PDB / ID: 4i42

Title

E.coli. 1,4-dihydroxy-2-naphthoyl coenzyme A synthase (ecMenB) in complex with 1-hydroxy-2-naphthoyl-CoA

Components

1,4-Dihydroxy-2-naphthoyl-CoA synthase

Keywords

LYASE

Function / homology

Function and homology information

1,4-dihydroxy-2-naphthoyl-CoA synthase / 1,4-dihydroxy-2-naphthoyl-CoA synthase activity / bicarbonate binding / menaquinone biosynthetic process / cytosol
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.848 Å

Authors

Sun, Y. / Song, H. / Li, J. / Li, Y. / Jiang, M. / Zhou, J. / Guo, Z.

Citation

Journal: Plos One / Year: 2013
Title: Structural basis of the induced-fit mechanism of 1,4-dihydroxy-2-naphthoyl coenzyme A synthase from the crotonase fold superfamily
Authors: Sun, Y. / Song, H. / Li, J. / Li, Y. / Jiang, M. / Zhou, J. / Guo, Z.

History

Deposition	Nov 27, 2012	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	May 8, 2013	Provider: repository / Type: Initial release
Revision 1.1	May 7, 2014	Group: Database references
Revision 1.2	Nov 8, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4i42.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb4i42.ent.gz	1.1 MB	Display	PDB format
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Validation report

Summary document	4i42_validation.pdf.gz	2.8 MB	Display	wwPDB validaton report
Full document	4i42_full_validation.pdf.gz	2.9 MB	Display
Data in XML	4i42_validation.xml.gz	155.6 KB	Display
Data in CIF	4i42_validation.cif.gz	209.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i4/4i42 ftp://data.pdbj.org/pub/pdb/validation_reports/i4/4i42	HTTPS FTP

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Related structure data

Related structure data	4i4zC 4i52C 4elxS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1nzy-1 1q51-1 4jcs-1 3t88-d 4i4z-2 4zdf-1 6ojm-2 4nek-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) 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
Related items in Molecule of the Month	#244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #49 - Jan 2004 Carbonic Anhydrase similarity (1) #59 - Nov 2004 Photosystem II similarity (1)

Deposited unit

A: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

B: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

C: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

D: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

E: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

F: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

G: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

H: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

I: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

J: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

K: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

L: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

hetero molecules

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

1

A: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

B: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

C: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

D: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

E: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

F: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

hetero molecules

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

2

G: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

H: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

I: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

J: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

K: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

L: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	82.646, 141.659, 288.477
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	1,4-Dihydroxy-2-naphthoyl-CoA synthase / DHNA-CoA synthase Mass: 31671.105 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K-12 / Gene: b2262, JW2257, menB / Plasmid: petM / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 DE3 References: UniProt: P0ABU0, 1,4-dihydroxy-2-naphthoyl-CoA synthase

#1: Protein

1,4-Dihydroxy-2-naphthoyl-CoA synthase / DHNA-CoA synthase

Mass: 31671.105 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli (E. coli) / Strain: K-12 / Gene: b2262, JW2257, menB / Plasmid: petM / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21 DE3
References: UniProt: P0ABU0, 1,4-dihydroxy-2-naphthoyl-CoA synthase

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Non-polymers , 9 types, 2578 molecules

#2: Chemical	ChemComp-1HA / 1-hydroxy-2-naphthoyl-CoA Mass: 937.698 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₃₂H₄₂N₇O₁₈P₃S
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: Cl
#6: Chemical	ChemComp-BCT / BICARBONATE ION Mass: 61.017 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: CHO₃
#7: Chemical	... ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: C₃H₈O₃
#8: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#9: Chemical	ChemComp-BTB / 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / BIS-TRIS BUFFER Mass: 209.240 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₈H₁₉NO₅ / Comment: pH buffer*YM
#10: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2476 / 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: 2.22 Å³/Da / Density % sol: 44.64 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 200mM (NH4)2SO4, 23% PEG 3350, 100mM Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.93 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 15, 2011
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.93 Å / Relative weight: 1
Reflection	Resolution: 1.848→44.9 Å / Num. all: 287498 / Num. obs: 286348 / % possible obs: 99.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3
Reflection shell	Resolution: 1.85→1.89 Å / % possible all: 94

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7.3_928)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4ELX

4elx

Resolution: 1.848→44.872 Å / SU ML: 0.15 / σ(F): 1.33 / Phase error: 19.24 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1819	1999	70 %
R_work	0.1542	-	-
obs	0.1544	286348	99.16 %
all	-	287498	-

Solvent computation

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

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	12.4906 Å²	-0 Å²	-0 Å²
2-	-	-3.1556 Å²	0 Å²
3-	-	-	-9.335 Å²

Refinement step

Cycle: LAST / Resolution: 1.848→44.872 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26362	0	1093	2476	29931

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	28148
X-RAY DIFFRACTION	f_angle_d	1.032	37990
X-RAY DIFFRACTION	f_dihedral_angle_d	13.021	10678
X-RAY DIFFRACTION	f_chiral_restr	0.074	3901
X-RAY DIFFRACTION	f_plane_restr	0.005	4928

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 (%)
1.8484-1.8946	0.2449	135	0.2144	19178	X-RAY DIFFRACTION	94
1.8946-1.9458	0.235	142	0.1968	20200	X-RAY DIFFRACTION	99
1.9458-2.0031	0.19	141	0.1885	20240	X-RAY DIFFRACTION	100
2.0031-2.0678	0.2363	143	0.1668	20250	X-RAY DIFFRACTION	100
2.0678-2.1417	0.1725	142	0.1581	20235	X-RAY DIFFRACTION	100
2.1417-2.2274	0.2075	143	0.1486	20326	X-RAY DIFFRACTION	100
2.2274-2.3288	0.2017	143	0.1519	20286	X-RAY DIFFRACTION	100
2.3288-2.4515	0.1756	144	0.149	20403	X-RAY DIFFRACTION	100
2.4515-2.6051	0.193	143	0.1507	20423	X-RAY DIFFRACTION	100
2.6051-2.8062	0.1804	144	0.1473	20413	X-RAY DIFFRACTION	100
2.8062-3.0886	0.1739	144	0.1493	20526	X-RAY DIFFRACTION	100
3.0886-3.5353	0.1683	145	0.1395	20563	X-RAY DIFFRACTION	100
3.5353-4.4535	0.1459	143	0.1296	20412	X-RAY DIFFRACTION	98
4.4535-44.8851	0.1819	147	0.1698	20894	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	0.7355	-0.1038	-0.1666	4.6291	2.1521	1.8627	0.167	-0.1071	0.2873	0.7743	-0.2964	0.8432	0.2861	-0.3498	0.2037	0.3701	-0.0903	0.0772	0.3332	0.033	0.275	-41.3848	1.7666	10.0727
2	1.5397	-2.2497	-1.5224	6.335	3.1285	1.8759	-0.0827	-0.1427	-0.4815	0.2941	-0.0846	0.8035	0.5845	-0.3598	0.1649	0.3127	-0.1394	-0.0522	0.2687	0.0573	0.2607	-41.9849	-16.2796	-2.3549
3	1.5825	-0.6215	0.2709	2.3393	0.1065	1.612	0.0417	0.0294	-0.1848	-0.0334	-0.0174	0.1568	0.313	-0.2574	-0.0654	0.2023	-0.0908	-0.0391	0.1894	0.0273	0.162	-35.992	-12.954	-3.886
4	1.4784	-0.7142	-0.69	2.2282	0.1821	3.6438	0.1694	0.1384	-0.2556	-0.2141	0.0129	0.0478	0.7692	-0.1474	-0.0992	0.3935	-0.0526	-0.0761	0.197	0.0067	0.2918	-25.2576	-24.2526	-9.0497
5	0.8708	-0.1001	-0.1344	0.2229	-0.1013	0.4807	0.0118	-0.0527	-0.0257	-0.0126	0.0151	0.0098	0.1442	0.0081	-0.0286	0.1829	-0.0064	-0.0222	0.1497	0.0104	0.1528	-19.1264	-8.8951	-1.0583
6	4.3406	-4.7922	3.4979	5.2836	-3.8604	3.013	-0.0617	-0.238	-0.0722	0.4046	0.1471	0.1534	0.0016	-0.2691	-0.0939	0.1529	-0.0429	-0.0183	0.1944	0.0115	0.1424	-34.0217	-1.6941	9.5688
7	0.7139	-0.525	-0.1669	0.4159	0.1971	0.2107	0.0093	0.0634	0.0017	-0.0203	-0.0042	0.0074	0.1496	-0.127	-0.0098	0.1571	-0.0231	-0.0249	0.1763	0.0124	0.1706	-31.0088	7.6768	-12.5636
8	3.901	0.7421	2.1978	0.3657	0.1646	2.498	-0.0594	0.2005	0.4281	-0.1543	-0.0126	0.3374	-0.2459	-0.1227	0.0787	0.17	0.0331	-0.0266	0.2386	0.0283	0.3043	-42.228	22.04	-27.7243
9	1.8923	-0.5088	-0.1838	5.2591	-1.3818	1.9696	0.003	0.0847	0.0771	-0.3675	-0.0981	-0.6582	0.2067	0.6885	0.1013	0.2396	0.1586	0.0632	0.4964	-0.035	0.1894	17.2702	0.7944	-42.7272
10	1.038	-0.0023	0.0141	2.1903	0.0179	1.2171	0.0327	0.0157	-0.0434	-0.1101	-0.0524	-0.0869	0.2847	0.4746	-0.0094	0.2647	0.1823	0.0081	0.38	-0.0248	0.1789	12.4124	-6.8565	-35.386
11	0.7887	0.3788	-0.0901	0.2499	0.0646	0.9738	0.0388	0.0319	-0.078	-0.0677	0.0038	-0.0906	0.3325	0.2394	-0.0135	0.2465	0.1098	-0.0107	0.2059	-0.0248	0.1627	-1.5322	-6.5507	-37.6699
12	1.188	0.5542	0.1803	1.4952	0.2237	0.157	0.1105	0.1239	0.0181	-0.0151	0.0019	-0.1024	0.2113	0.3385	-0.0777	0.1322	0.0465	0.0051	0.2269	-0.0194	0.1668	4.6744	10.9136	-22.6776
13	8.4534	-0.3097	5.1367	1.5726	-0.6331	6.1931	0.0481	0.0817	-0.0767	0.1333	-0.0593	-0.261	0.1752	0.2292	-0.0006	0.1861	0.0054	-0.0046	0.2185	-0.0232	0.3052	15.1232	24.3742	-6.0057
14	6.6809	-1.7776	4.2996	2.6397	-2.3863	4.087	-0.1062	0.2944	0.5387	0.2097	-0.2351	-0.4263	-0.2143	0.395	0.3414	0.1385	-0.0056	0.0234	0.182	-0.05	0.1556	-4.3333	34.2289	7.1344
15	1.4023	0.1985	-0.2297	1.0842	-0.1365	1.1725	0.0339	-0.059	0.0758	-0.0084	-0.0283	-0.0579	-0.1024	0.0943	-0.0222	0.0615	0.0041	0.0102	0.1313	-0.0078	0.1207	-13.2477	33.0686	-0.9028
16	0.7757	0.169	-0.1768	0.6955	-0.2473	1.1127	0.0073	-0.0235	0.0745	-0.0521	0.0504	0.1037	-0.031	-0.1368	-0.0289	0.0757	0.0028	-0.0097	0.1221	-0.0018	0.1435	-22.0476	25.5461	-3.6904
17	0.2702	0.0792	0.0293	0.2045	-0.0423	0.5554	0.0298	-0.0503	-0.0039	-0.0058	-0.0109	-0.0308	0.039	0.053	-0.0145	0.077	0.0163	-0.0071	0.1299	-0.0023	0.1425	-11.4901	16.0197	-0.9787
18	2.1886	2.3311	-1.4775	3.838	-1.4493	2.291	0.048	0.1105	-0.1498	-0.6228	-0.1412	-0.7979	0.3165	0.5762	0.1535	0.2926	0.0051	0.103	0.4859	-0.0172	0.3965	14.791	22.6971	-31.6247
19	1.2514	0.8527	-1.1873	1.3718	-0.6917	1.2851	-0.1331	-0.0997	-0.6747	0.0404	-0.08	0.0497	0.7371	0.4266	0.2083	0.4261	0.1516	-0.1302	0.3581	0.0274	0.3323	5.0951	-23.1101	5.5844
20	2.2389	2.8928	-1.012	5.5566	-0.3056	1.9304	0.0155	-0.1513	-0.1855	-0.0995	0.127	-0.8907	0.2477	0.9554	0.1584	0.2281	0.2784	-0.0126	0.5006	-0.1076	0.3572	20.3674	-13.1863	-5.9143
21	1.4336	0.5921	0.4817	1.8185	0.7723	1.4501	0.1009	-0.0188	0.0018	-0.1674	0.1584	-0.3701	0.336	0.8524	-0.1437	0.1307	0.0953	0.029	0.4374	-0.0749	0.2438	16.139	-7.3885	-6.7687
22	2.1853	-0.7764	0.1745	2.0877	0.6317	4.1332	0.1444	0.0292	0.2371	0.1357	-0.0233	-0.3202	0.221	0.4993	-0.1187	0.0967	0.1072	0.0153	0.2915	0.0016	0.195	13.1438	-5.6082	-3.5156
23	0.3138	-0.1177	0.365	1.0671	-0.2937	0.6653	0.0306	0.0284	-0.0288	-0.0444	0.0074	-0.0818	0.125	0.201	-0.0472	0.0964	0.0355	-0.0059	0.1655	-0.0081	0.1456	2.8179	2.7308	-1.4046
24	0.3444	0.1412	0.0423	1.4856	0.3135	0.0457	0.0902	-0.001	-0.1351	-0.013	0.0273	-0.0671	0.3012	0.1738	-0.0999	0.223	0.066	-0.0137	0.1724	-0.0046	0.1677	-0.968	-13.8941	-2.6504
25	0.0262	0.08	0.0004	3.5183	-0.3057	0.021	0.0597	-0.0014	-0.0893	0.017	0.0104	-0.1643	0.2681	0.258	-0.0136	0.2428	0.0776	-0.039	0.1699	-0.0213	0.1471	-6.7078	-13.523	-22.2419
26	2.0297	-1.8603	-1.8503	1.9068	1.9234	2.2129	0.0622	0.2199	-0.3189	-0.2905	-0.153	0.3654	0.4867	-0.0615	0.1265	0.6055	0.0902	-0.1066	0.2388	-0.0594	0.3405	-13.4535	-26.9484	-33.8217
27	4.3501	1.3238	2.381	3.0833	1.0536	3.1928	-0.1739	0.0494	0.4416	-0.3355	-0.0143	0.4447	-0.227	-0.2009	0.1988	0.1911	0.0365	-0.0099	0.172	0.0491	0.1783	-25.8321	35.4931	-36.9527
28	0.9369	-0.0017	0.256	1.4114	0.0052	2.0046	-0.0319	-0.0114	0.1182	-0.0659	0.0436	-0.0882	-0.1614	0.2289	-0.0052	0.0953	-0.0083	0.0052	0.1432	0.0011	0.1452	-11.0405	34.2722	-30.4556
29	7.8738	2.9943	0.8522	3.41	0.7611	3.9657	0.028	-0.1762	0.0892	0.0426	-0.0194	-0.3848	-0.3117	0.5196	-0.0278	0.1755	0.0065	-0.0012	0.2065	0.0136	0.2121	-5.3263	30.4137	-21.6886
30	0.5781	-0.0148	0.0165	0.4321	-0.0724	0.7765	0.0161	0.1132	-0.0122	-0.0686	-0.0058	0.0028	0.0627	0.073	-0.0042	0.126	0.0106	-0.0077	0.154	-0.0011	0.1311	-13.7827	20.066	-36.1309
31	6.5368	-2.2889	-0.9112	0.8192	0.273	0.0987	0.0342	0.2853	0.2649	-0.0598	0.0028	-0.0727	-0.0489	-0.09	-0.0451	0.1355	-0.0109	-0.0176	0.17	0.013	0.1482	-27.3677	17.2859	-14.2068
32	0.9037	-1.4703	-1.0906	3.0387	1.8892	1.9223	-0.0113	-0.0219	0.0065	0.1782	-0.0901	0.6275	0.3417	-0.2517	0.1693	0.1238	-0.0155	0.0229	0.2761	0.0255	0.2722	-42.2073	16.3385	-2.4281
33	3.6466	-0.4989	-1.3166	1.7332	1.062	2.8595	-0.0261	0.6536	-0.6268	-0.1371	-0.0876	0.1444	0.4478	-0.2093	0.1583	0.4623	-0.0404	-0.099	0.2582	-0.0447	0.2032	-33.4986	-17.8601	-41.0308
34	0.8776	-0.2441	-0.261	1.8129	0.4231	1.5325	0.0171	0.0665	-0.0003	-0.0436	-0.0361	0.1943	0.2277	-0.2587	0.008	0.1882	-0.0715	-0.0559	0.2139	0.0083	0.1698	-39.5099	-5.8154	-32.0498
35	3.1171	-2.2808	-1.332	2.8498	0.549	2.4963	-0.102	-0.0447	-0.1252	0.0419	0.0155	0.36	0.1394	-0.3455	0.0656	0.1905	-0.0828	-0.0451	0.2073	-0.0058	0.213	-38.5941	-0.5522	-22.1366
36	0.2338	0.0343	0.049	0.614	0.0636	0.398	0.0525	0.0498	-0.0288	-0.0532	-0.0333	0.0662	0.1386	-0.0363	-0.0237	0.1546	-0.0033	-0.0358	0.1372	-0.0017	0.1225	-28.3215	4.7628	-34.4458
37	0.0874	-0.0045	0.0275	2.5205	1.5424	1.0084	0.0299	0.0093	0.0617	-0.4028	0.0913	-0.0938	-0.0725	-0.003	-0.1239	0.2255	-0.0171	-0.0157	0.1845	0.0013	0.1418	-25.6892	5.7711	-44.7278
38	2.2445	-3.9867	1.5248	7.0314	-2.728	1.1801	0.2301	0.1823	-0.0206	-0.428	-0.189	0.0182	0.4533	0.0868	-0.0517	0.333	-0.0049	-0.0314	0.1905	-0.0313	0.1489	-26.565	-12.9751	-45.7047
39	0.1602	-0.3085	-0.0898	1.348	0.4305	0.1684	0.0565	0.0056	-0.0334	-0.0266	-0.0067	0.0095	0.175	-0.0287	-0.0568	0.254	0.0133	-0.0421	0.1666	0.0056	0.1705	-16.8058	-12.6852	-22.66
40	2.2786	2.3689	-1.2588	3.46	-2.1374	1.6068	0.1323	-0.1854	-0.6414	0.0612	-0.2166	-0.3676	0.3521	0.2725	0.0949	0.4836	0.0745	-0.0953	0.2247	0.0199	0.338	-7.7385	-28.965	-8.6965
41	0.3663	-0.3942	0.4838	2.8142	-1.6265	2.0582	-0.0619	0.1543	0.5765	-0.0143	-0.0046	-0.1858	-0.3521	0.2015	0.1217	0.2245	-0.0014	0.0829	0.3435	0.052	0.3048	10.9532	11.9739	30.2982
42	0.4042	0.8004	-0.0411	4.1851	0.7151	1.4604	-0.0128	0.0164	0.0145	0.2182	0.0054	-0.8104	0.2204	0.5885	0.0433	0.1172	0.0204	0.0022	0.3515	0.021	0.3072	22.0388	-3.2562	41.9726
43	1.2407	-0.4211	-0.0258	2.7508	0.4669	2.3593	-0.0059	-0.056	-0.1077	0.0419	0.0256	-0.2175	0.0992	0.4192	-0.033	0.0784	0.0279	0.0038	0.2275	0.0074	0.1855	15.4994	-4.703	42.5222
44	0.7849	-0.2161	0.2518	3.211	-1.0491	4.2312	0.0041	-0.0699	-0.2566	0.3415	-0.0548	-0.3239	0.6035	0.5735	0.0902	0.2968	0.0964	-0.0028	0.3119	0.0065	0.3515	13.8736	-20.8197	45.1282
45	0.4975	0.3075	-0.1036	0.5513	-0.121	0.7058	0.0212	-0.0423	0.0073	-0.0279	-0.0272	-0.0709	0.1213	0.1081	-0.0057	0.1579	0.0204	0.0081	0.1551	0.0039	0.1595	0.6133	-11.7296	39.5473
46	0.2867	-0.2328	-0.3052	1.2372	0.2822	1.5109	0.0193	0.0285	0.0366	-0.0668	0.0347	-0.063	0.0232	0.0832	-0.0541	0.0885	0.012	-0.0038	0.1595	0.0168	0.1398	1.1745	-0.2333	34.5298
47	1.2924	1.0768	0.6502	1.6819	0.7019	1.7992	0.0326	-0.0709	0.2077	0.1097	-0.0372	0.0254	-0.2883	0.0055	-0.0046	0.2369	-0.011	0.0073	0.1523	0.0031	0.1672	-3.6592	16.7109	65.2648
48	1.1866	0.2657	-0.4616	2.7969	0.1969	1.8046	-0.0862	0.0568	-0.1657	0.3868	0.0536	0.5368	0.6025	-0.5753	0.0933	0.4642	-0.1834	-0.0027	0.3939	0.074	0.2513	-38.1389	-31.8624	72.7874
49	2.2912	-0.1766	-0.1127	1.1561	-0.0103	1.5762	0.0031	0.0368	-0.1944	0.0196	0.0468	0.1056	0.6267	-0.2639	-0.0245	0.4135	-0.1218	-0.0214	0.1983	0.0242	0.1881	-27.0182	-34.7531	67.1774
50	1.4899	-1.2799	0.5636	1.1276	-0.3609	1.5844	0.1429	0.2085	-0.3788	-0.2719	-0.1517	0.0111	1.0289	-0.0941	-0.0638	0.6455	-0.0374	0.0023	0.2704	-0.0038	0.3674	-9.5731	-40.7312	58.4265
51	0.7564	0.1829	-0.0014	0.4517	-0.1289	1.0414	-0.0248	0.0022	-0.0623	-0.0336	0.0454	0.0357	0.247	-0.0811	-0.0274	0.2324	-0.0191	-0.0016	0.1434	0.0148	0.1533	-16.7857	-23.6222	68.3461
52	1.6641	-0.3684	0.1689	0.8807	-0.4784	1.503	0.0807	-0.1683	-0.016	0.0817	0.0379	0.0877	0.2064	-0.3125	-0.0881	0.2164	-0.0488	0.0151	0.1919	0.0079	0.1276	-25.8553	-22.0294	79.3858
53	2.1303	-0.4537	0.2662	0.35	-0.0765	0.1402	-0.0463	0.07	-0.0135	-0.0465	0.0718	0.1047	0.1826	-0.361	-0.0175	0.2224	-0.0648	-0.0024	0.2793	0.0371	0.1975	-32.6276	-14.0779	55.6588
54	2.3746	2.3944	2.205	2.643	2.067	2.2344	-0.0164	0.0652	0.2183	-0.3321	-0.0639	0.5649	-0.1068	-0.6854	0.0858	0.3776	-0.1393	-0.0868	0.7193	0.1228	0.4173	-46.6195	-7.3109	38.0424
55	2.0125	0.98	0.9737	3.8803	1.7306	2.7218	-0.0477	-0.1158	0.0857	-0.3942	-0.131	0.3993	-0.1096	-0.6235	0.155	0.1995	0.0499	-0.0294	0.4238	0.0794	0.1885	-37.6499	12.7373	30.9634
56	2.4215	0.4284	0.0239	1.0137	0.004	0.851	0.0243	0.0194	0.145	0.108	0.0815	0.135	-0.4728	-0.5628	-0.0016	0.1126	0.0955	0.0345	0.3019	0.0392	0.17	-29.9663	17.5497	39.5731
57	2.136	0.2269	0.6819	1.117	0.1483	3.1881	-0.017	-0.009	0.174	0.06	0.0407	-0.0754	-0.5792	-0.0275	-0.0074	0.2634	0.0434	0.0342	0.1865	0.0206	0.2234	-14.6454	22.6992	40.3966
58	3.3289	1.0079	0.1785	2.4321	0.23	2.8889	0.0354	-0.0971	0.3446	0.0161	-0.0174	0.0216	-0.5984	-0.1885	-0.0231	0.2293	0.0639	0.0072	0.2087	0.0139	0.1872	-20.6351	17.9589	49.7605
59	0.4644	-0.0952	0.4004	0.3236	-0.2733	0.7769	0.035	0.0658	0.0184	-0.0073	0.0016	0.0377	-0.0033	-0.1301	-0.0382	0.0846	0.0088	0.0072	0.1534	0.0129	0.1206	-14.6944	7.1197	35.094
60	3.6339	1.5878	-2.258	0.815	-1.0567	1.449	-0.0836	0.4409	0.115	-0.1288	0.2315	0.1423	-0.0192	-0.4202	-0.0249	0.1317	-0.0313	-0.0348	0.3105	0.0271	0.1689	-32.3594	6.3505	26.2284
61	1.7232	0.3851	0.338	0.481	0.0785	0.1522	-0.0521	-0.0149	-0.0623	0.0132	0.0662	0.0625	-0.0351	-0.311	0	0.1782	-0.025	0.0153	0.2649	0.0365	0.1653	-33.003	-3.4368	48.2757
62	3.1654	-1.5525	-1.9011	1.1155	0.622	1.4785	-0.2491	0.0794	-0.2452	0.0053	0.3075	0.7752	0.4331	-0.6173	0.0469	0.289	-0.0733	0.0422	0.6648	0.1222	0.4553	-48.6685	-12.7549	63.2956
63	2.8197	1.1428	-0.8317	1.6338	-0.3382	1.2923	0.0021	0.2204	-0.3049	-0.1898	0.0302	-0.1819	0.8403	-0.025	0.0516	0.7107	-0.1194	-0.069	0.2351	-0.0599	0.2074	-16.6824	-37.0929	29.9392
64	1.6367	-0.0705	0.2574	1.0149	-0.2567	1.5641	0.0142	0.0019	-0.1348	-0.0858	0.0837	0.1219	0.78	-0.3354	-0.1062	0.467	-0.2044	-0.0637	0.2575	0.015	0.1904	-26.1076	-32.9602	37.1323
65	0.2417	-0.4827	0.2115	1.3513	0.0503	1.1225	0.0144	-0.0372	-0.1288	0.0198	0.0575	0.2342	0.3893	-0.4558	-0.0625	0.2388	-0.1286	-0.0222	0.2763	0.0291	0.1797	-29.066	-18.4709	37.7664
66	0.3706	-0.2409	0.2716	0.1384	-0.2773	1.3737	0.0517	0.0307	-0.0526	-0.0952	0.0074	0.0069	0.4253	-0.0237	-0.0425	0.2753	-0.0402	-0.0109	0.1264	-0.0013	0.1569	-13.2172	-22.6419	37.4597
67	0.3007	0.6905	-0.1622	4.6545	-2.3226	1.6539	0.0251	-0.1078	-0.0067	0.2798	-0.1648	-0.3279	-0.0132	0.2521	0.0875	0.4307	0.0514	-0.0374	0.2283	0.0096	0.2869	4.2379	-33.9647	67.2863
68	4.7225	-0.5111	2.1024	1.8084	0.3407	2.4715	-0.1432	-0.5123	0.5278	0.2056	0.1314	-0.0473	-0.4704	-0.3949	-0.0148	0.44	0.1145	0.0934	0.304	-0.0073	0.2109	-25.8314	21.2833	76.7566
69	2.6516	0.5616	-0.2671	1.1185	-0.3704	1.6283	0.0717	-0.0041	0.1181	0.1401	0.1012	0.2461	-0.3768	-0.455	-0.1806	0.2246	0.1186	0.067	0.283	0.0603	0.1991	-32.9231	15.8084	68.0066
70	1.4372	1.0433	0.9841	2.6665	2.362	5.3304	-0.0565	0.0119	-0.0232	-0.21	0.0416	0.3508	-0.2144	-0.8942	0.0846	0.2252	0.0774	0.0424	0.5442	0.1097	0.3073	-43.3542	3.4438	67.1389
71	4.9729	1.3638	0.6952	2.8929	0.4628	2.5637	-0.0946	0.2126	0.1684	-0.1286	0.0784	0.5372	-0.1126	-0.7757	-0.0183	0.2469	0.0616	0.0195	0.397	0.0561	0.2521	-36.5935	7.1859	57.7845
72	0.3602	0.0942	0.0063	1.2477	0.6944	1.0851	0.0041	-0.0205	0.0039	0.0881	0.0533	0.1022	0.0139	-0.2437	-0.0541	0.1644	0.0066	0.0239	0.217	0.0348	0.1533	-28.9079	-2.1848	72.7119
73	5.0766	4.5622	-3.6132	4.0665	-3.2039	2.6413	0.2675	-0.389	0.1132	0.2983	-0.1083	0.1352	-0.3395	0.0609	-0.1843	0.2918	0.0497	0.0313	0.193	0.0068	0.1434	-21.7735	13.9784	81.5646
74	3.8347	3.9444	2.896	8.8365	3.6075	2.7145	0.1223	-0.0812	0.0281	0.3215	-0.0436	-0.05	0.0627	-0.042	-0.0396	0.1469	0.0017	0.0314	0.1502	0.0231	0.1077	-13.3139	9.4232	64.1838
75	2.7205	3.8815	0.7779	5.729	1.1292	0.2338	0.0457	-0.1505	0.2158	0.0104	-0.0792	0.2847	-0.0659	-0.151	0.0483	0.1986	0.0244	0.0142	0.1944	0.0092	0.1774	-11.0441	11.7944	53.4103
76	0.9291	-1.4589	0.2025	4.6601	-2.376	2.3786	0.0217	0.2243	0.3089	-0.1392	-0.1089	-0.4453	-0.068	0.2554	0.133	0.2854	-0.0464	0.0261	0.2473	0.0052	0.3323	2.1774	21.9014	44.3268
77	1.3984	-0.2298	0.3778	2.9963	-0.7885	1.9618	0.1129	-0.1676	-0.2815	0.1823	-0.2138	-0.4751	0.2671	0.2573	0.0907	0.2523	0.0721	-0.0877	0.3009	0.0063	0.236	12.7137	-16.2394	78.6416
78	1.1138	-0.7571	-0.202	3.298	-0.0442	1.6841	-0.0015	-0.0617	0.0649	0.0739	-0.0159	-0.2528	0.0236	0.3227	0.0078	0.0966	0.003	-0.0465	0.2313	0.0083	0.1913	11.8002	-4.3944	72.5411
79	1.1798	0.1914	-1.8497	3.0393	0.6859	3.7805	0.0776	-0.1375	0.1767	0.021	0.1532	-0.5103	-0.3327	0.7084	-0.1183	0.2654	-0.0285	-0.0381	0.268	-0.0194	0.275	10.3136	13.4394	63.087
80	0.4098	-0.3236	0.0122	0.4469	-0.2238	0.6557	0.0314	-0.0047	-0.0243	0.0452	-0.0113	-0.0776	-0.0322	0.0821	-0.0173	0.1703	-0.0043	-0.0161	0.1511	-0.0011	0.1608	-3.1238	-1.1529	70.9835
81	1.0846	-1.2549	-0.0318	4.1091	-0.321	0.8357	-0.0903	-0.1271	-0.0926	0.191	0.2594	0.2154	-0.0504	-0.0818	-0.0977	0.192	0.001	-0.0035	0.1956	0.0283	0.1497	-7.9325	-2.9921	82.4442
82	0.9426	-1.7537	-1.0934	3.7973	2.0166	1.3331	-0.0405	-0.2108	-0.0778	0.3872	0.0205	-0.0548	0.3083	0.3185	-0.0195	0.2535	0.0328	-0.0319	0.2009	0.0363	0.173	4.4895	-16.6692	82.5409
83	3.6623	-2.4685	0.7126	7.5739	-2.3859	1.8702	-0.101	-0.2147	-0.154	0.0197	0.1365	-0.0343	0.136	0.0949	-0.0217	0.1706	0.0027	0.0106	0.1323	-0.0033	0.0996	-1.9643	-18.8269	63.7484
84	2.4139	-4.0477	0.3606	7.1969	-0.5785	0.0442	-0.0064	-0.012	0.1725	0.129	-0.0668	-0.3051	0.1962	0.2067	0.0546	0.2268	0.012	-0.0108	0.1758	0.012	0.1554	0.0794	-20.1789	52.7734
85	5.6157	-1.1218	-3.1292	0.3451	0.5956	2.4403	-0.3178	0.438	-0.8454	-0.0722	-0.0424	-0.1402	0.6331	-0.1685	0.3141	0.5416	0.0634	0.038	0.2908	-0.0621	0.3915	3.383	-34.9717	41.466

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESID 1:17 )
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESID 18:30 )
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESID 31:76 )
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESID 77:107 )
5	X-RAY DIFFRACTION	5	CHAIN A AND (RESID 108:206 )
6	X-RAY DIFFRACTION	6	CHAIN A AND (RESID 207:222 )
7	X-RAY DIFFRACTION	7	CHAIN A AND (RESID 223:259 )
8	X-RAY DIFFRACTION	8	CHAIN A AND (RESID 260:285 )
9	X-RAY DIFFRACTION	9	CHAIN B AND (RESID 2:30 )
10	X-RAY DIFFRACTION	10	CHAIN B AND (RESID 31:76 )
11	X-RAY DIFFRACTION	11	CHAIN B AND (RESID 77:222 )
12	X-RAY DIFFRACTION	12	CHAIN B AND (RESID 223:259 )
13	X-RAY DIFFRACTION	13	CHAIN B AND (RESID 260:285 )
14	X-RAY DIFFRACTION	14	CHAIN C AND (RESID 4:24 )
15	X-RAY DIFFRACTION	15	CHAIN C AND (RESID 25:76 )
16	X-RAY DIFFRACTION	16	CHAIN C AND (RESID 77:140 )
17	X-RAY DIFFRACTION	17	CHAIN C AND (RESID 141:259 )
18	X-RAY DIFFRACTION	18	CHAIN C AND (RESID 260:285 )
19	X-RAY DIFFRACTION	19	CHAIN D AND (RESID 2:17 )
20	X-RAY DIFFRACTION	20	CHAIN D AND (RESID 18:30 )
21	X-RAY DIFFRACTION	21	CHAIN D AND (RESID 31:65 )
22	X-RAY DIFFRACTION	22	CHAIN D AND (RESID 66:107 )
23	X-RAY DIFFRACTION	23	CHAIN D AND (RESID 108:206 )
24	X-RAY DIFFRACTION	24	CHAIN D AND (RESID 207:241 )
25	X-RAY DIFFRACTION	25	CHAIN D AND (RESID 242:259 )
26	X-RAY DIFFRACTION	26	CHAIN D AND (RESID 260:285 )
27	X-RAY DIFFRACTION	27	CHAIN E AND (RESID 1:30 )
28	X-RAY DIFFRACTION	28	CHAIN E AND (RESID 31:96 )
29	X-RAY DIFFRACTION	29	CHAIN E AND (RESID 97:117 )
30	X-RAY DIFFRACTION	30	CHAIN E AND (RESID 118:241 )
31	X-RAY DIFFRACTION	31	CHAIN E AND (RESID 242:259 )
32	X-RAY DIFFRACTION	32	CHAIN E AND (RESID 260:285 )
33	X-RAY DIFFRACTION	33	CHAIN F AND (RESID 1:30 )
34	X-RAY DIFFRACTION	34	CHAIN F AND (RESID 31:96 )
35	X-RAY DIFFRACTION	35	CHAIN F AND (RESID 97:116 )
36	X-RAY DIFFRACTION	36	CHAIN F AND (RESID 117:186 )
37	X-RAY DIFFRACTION	37	CHAIN F AND (RESID 187:206 )
38	X-RAY DIFFRACTION	38	CHAIN F AND (RESID 207:223 )
39	X-RAY DIFFRACTION	39	CHAIN F AND (RESID 224:259 )
40	X-RAY DIFFRACTION	40	CHAIN F AND (RESID 260:285 )
41	X-RAY DIFFRACTION	41	CHAIN G AND (RESID 1:17 )
42	X-RAY DIFFRACTION	42	CHAIN G AND (RESID 18:30 )
43	X-RAY DIFFRACTION	43	CHAIN G AND (RESID 31:76 )
44	X-RAY DIFFRACTION	44	CHAIN G AND (RESID 77:107 )
45	X-RAY DIFFRACTION	45	CHAIN G AND (RESID 108:186 )
46	X-RAY DIFFRACTION	46	CHAIN G AND (RESID 187:241 )
47	X-RAY DIFFRACTION	47	CHAIN G AND (RESID 242:285 )
48	X-RAY DIFFRACTION	48	CHAIN H AND (RESID 2:30 )
49	X-RAY DIFFRACTION	49	CHAIN H AND (RESID 31:87 )
50	X-RAY DIFFRACTION	50	CHAIN H AND (RESID 88:106 )
51	X-RAY DIFFRACTION	51	CHAIN H AND (RESID 107:186 )
52	X-RAY DIFFRACTION	52	CHAIN H AND (RESID 187:222 )
53	X-RAY DIFFRACTION	53	CHAIN H AND (RESID 223:259 )
54	X-RAY DIFFRACTION	54	CHAIN H AND (RESID 260:285 )
55	X-RAY DIFFRACTION	55	CHAIN I AND (RESID 1:30 )
56	X-RAY DIFFRACTION	56	CHAIN I AND (RESID 31:76 )
57	X-RAY DIFFRACTION	57	CHAIN I AND (RESID 77:96 )
58	X-RAY DIFFRACTION	58	CHAIN I AND (RESID 97:117 )
59	X-RAY DIFFRACTION	59	CHAIN I AND (RESID 118:206 )
60	X-RAY DIFFRACTION	60	CHAIN I AND (RESID 207:222 )
61	X-RAY DIFFRACTION	61	CHAIN I AND (RESID 223:259 )
62	X-RAY DIFFRACTION	62	CHAIN I AND (RESID 260:285 )
63	X-RAY DIFFRACTION	63	CHAIN J AND (RESID 1:30 )
64	X-RAY DIFFRACTION	64	CHAIN J AND (RESID 31:76 )
65	X-RAY DIFFRACTION	65	CHAIN J AND (RESID 77:186 )
66	X-RAY DIFFRACTION	66	CHAIN J AND (RESID 187:259 )
67	X-RAY DIFFRACTION	67	CHAIN J AND (RESID 260:285 )
68	X-RAY DIFFRACTION	68	CHAIN K AND (RESID 1:30 )
69	X-RAY DIFFRACTION	69	CHAIN K AND (RESID 31:76 )
70	X-RAY DIFFRACTION	70	CHAIN K AND (RESID 77:96 )
71	X-RAY DIFFRACTION	71	CHAIN K AND (RESID 97:117 )
72	X-RAY DIFFRACTION	72	CHAIN K AND (RESID 118:206 )
73	X-RAY DIFFRACTION	73	CHAIN K AND (RESID 207:222 )
74	X-RAY DIFFRACTION	74	CHAIN K AND (RESID 223:241 )
75	X-RAY DIFFRACTION	75	CHAIN K AND (RESID 242:259 )
76	X-RAY DIFFRACTION	76	CHAIN K AND (RESID 260:285 )
77	X-RAY DIFFRACTION	77	CHAIN L AND (RESID 1:30 )
78	X-RAY DIFFRACTION	78	CHAIN L AND (RESID 31:87 )
79	X-RAY DIFFRACTION	79	CHAIN L AND (RESID 88:106 )
80	X-RAY DIFFRACTION	80	CHAIN L AND (RESID 107:186 )
81	X-RAY DIFFRACTION	81	CHAIN L AND (RESID 187:206 )
82	X-RAY DIFFRACTION	82	CHAIN L AND (RESID 207:222 )
83	X-RAY DIFFRACTION	83	CHAIN L AND (RESID 223:241 )
84	X-RAY DIFFRACTION	84	CHAIN L AND (RESID 242:259 )
85	X-RAY DIFFRACTION	85	CHAIN L AND (RESID 260:285 )

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